Gaussian 09 GINC-KIMIK2022 CBGUSER 000145681 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.11219999999986 0 1 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,9,8,10,3,2,5,4,6,7,1/E:(17,18)/CRV:2.3,4.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1NNNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s6s7;s2;s1s8;s11s12;s1s11;s3s14;s8;s4s8s9;s10s16;s5s9s18;s11;s12;s13;s13;s14;s15;s15;s2;s16;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8646.inp" -scrdir="/scratch/" chk=000145681.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145681 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 12 14 11 27 15 30 17 19 10 10 12 16 17 17 19 29 18 13 14 20 13 21 22 23 15 24 25 26 18 28 19 1.4346 1.4407 1.4259 0.9725 1.4184 0.9724 1.2331 1.2259 1.2407 1.2407 1.4337 1.3917 1.4173 1.4052 1.3908 1.0162 1.418 1.5111 1.5223 1.094 1.52 1.0965 1.0968 1.0946 1.5232 1.0956 1.0925 1.0952 1.3312 1.0768 1.4683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 15 12 12 16 17 17 19 6 6 7 2 2 2 13 13 14 1 1 1 8 8 13 11 11 11 12 12 22 1 1 1 11 11 15 3 3 3 14 14 25 8 8 18 4 4 8 10 10 16 5 5 9 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 27 30 16 17 17 19 29 29 7 18 18 13 14 20 14 20 20 8 13 21 13 21 21 12 22 23 22 23 23 11 15 24 15 24 24 14 25 26 25 26 26 18 28 28 8 9 9 16 19 19 9 18 18 109.2869 107.3933 107.1144 119.7799 119.7739 120.4462 127.0892 116.3634 116.5473 125.1427 117.4284 117.4288 109.6944 109.8959 107.5329 103.0877 113.3663 113.2116 109.3252 107.3396 107.0648 112.8228 110.0028 110.0858 102.4949 109.6617 114.1805 111.0607 111.5288 107.8888 106.2558 107.9076 106.9428 112.8977 112.3361 110.15 108.8437 108.89 107.9693 113.0234 109.9763 108.012 121.9236 115.6602 122.4148 123.7034 120.9502 115.3463 117.0243 120.5132 122.4625 124.5603 122.7077 112.732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 27 27 27 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 19 19 29 29 17 17 29 29 6 6 7 7 2 2 2 14 14 14 20 20 20 2 2 2 13 13 13 20 20 20 1 1 1 8 8 8 21 21 21 1 1 1 11 11 11 24 24 24 8 8 28 28 10 10 16 16 1 1 1 1 1 1 2 2 2 3 3 3 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 13 21 11 15 24 13 14 20 14 25 26 1 13 21 1 13 21 18 28 18 28 4 9 4 9 4 8 4 8 5 18 5 18 16 19 16 19 12 22 23 12 22 23 12 22 23 1 15 24 1 15 24 1 15 24 11 22 23 11 22 23 11 22 23 3 25 26 3 25 26 3 25 26 10 19 10 19 5 9 5 9 -131.669 -8.9783 109.1982 -12.7413 108.6008 -132.9171 63.6405 176.3043 -60.0602 179.1705 -57.218 59.8184 32.8941 -86.4621 150.1908 -147.1043 93.5395 -29.8076 179.9495 -0.4674 -0.0522 179.5309 -0.003 -179.9806 179.9986 0.0211 -179.8934 0.0848 -0.0131 179.9651 179.7909 -0.1425 -0.0892 179.9774 -0.0043 179.9964 -179.9764 0.0244 83.6353 -158.3277 -37.13 -33.3853 84.6517 -154.1506 -156.1527 -38.1157 83.0819 -87.6713 154.2398 28.9426 29.2066 -88.8823 145.8206 152.0772 33.9884 -91.3088 26.8718 -90.1695 149.449 147.3709 30.3297 -90.0519 -89.328 153.6307 33.2492 62.4098 -58.7029 -179.4973 179.5279 58.4152 -62.3792 -54.0003 -175.1129 64.0927 179.9856 -0.0152 0.4307 -179.5701 0.1687 -179.8965 -179.8305 0.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8325 LenP2D= 27554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.38D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00261 0.00548 0.00909 0.01321 0.01357 0.01500 0.01600 0.01631 0.01682 0.01722 0.01893 0.02099 0.02674 0.03143 0.03730 0.04148 0.04241 0.04314 0.05187 0.05313 0.05598 0.05748 0.06104 0.06188 0.07097 0.07103 0.07360 0.08153 0.08274 0.09736 0.10933 0.11410 0.12005 0.13867 0.15049 0.15920 0.16088 0.16195 0.16497 0.18543 0.18783 0.20733 0.22159 0.22962 0.24074 0.24776 0.24968 0.25029 0.26686 0.26993 0.28176 0.29188 0.30276 0.30557 0.32097 0.34018 0.34059 0.34134 0.34203 0.34305 0.34391 0.34511 0.35039 0.36344 0.37029 0.39087 0.41181 0.41690 0.41757 0.42383 0.43067 0.43575 0.44922 0.46808 0.48985 0.52687 0.53344 0.55122 0.72221 0.81928 0.86224 0.89715 0.92223 RFO step: Lambda=-1.85055169D-07. 1 2 3 0.00107867 0.00000169 0.00000000 0.00000114 0.00000029 0.00000029 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 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 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 2.71963 2.82884 2.77031 1.87174 2.75718 1.88031 2.37786 2.36879 2.47454 2.42157 2.88912 2.58405 2.69358 2.64255 2.72292 1.93930 2.75988 2.93840 2.90923 2.09746 2.94150 2.07990 2.08644 2.08059 2.91558 2.07916 2.10281 2.09796 2.61602 2.07934 2.78750 1.91119 1.91360 1.94888 2.10889 2.03946 2.13470 2.25682 2.01897 2.00678 2.15496 2.04978 2.07841 1.96829 1.85415 1.93139 1.80745 1.94130 1.95661 1.89127 1.87915 1.91043 1.94572 1.85447 1.98118 1.81868 1.93212 1.96438 1.93005 1.93818 1.88098 1.81294 1.95928 1.83375 1.97023 1.94950 1.93075 1.87786 1.94987 1.93202 1.93543 1.88672 1.88138 2.13537 2.02090 2.12680 2.12950 2.17203 1.98164 2.04807 2.11572 2.11910 2.08838 2.25740 1.93709 -1.89832 0.20843 2.36954 -0.50334 1.63069 -2.55311 1.09097 3.05924 -1.09611 -2.61391 -0.48568 1.61120 0.21545 -1.84947 2.26693 -2.94343 1.27484 -0.89194 3.07631 -0.08150 -0.04704 3.07834 0.01455 -3.12055 3.13859 0.00349 -3.09089 0.04403 0.01060 -3.13767 3.07428 -0.04277 -0.02744 3.13870 0.43921 -2.67667 -2.71195 0.45536 1.53618 -2.67174 -0.56547 -0.46054 1.61473 -2.56219 -2.56532 -0.49005 1.61621 -1.49269 2.66373 0.47488 0.58444 -1.54233 2.55200 2.67880 0.55203 -1.63682 0.16721 -1.90946 2.28636 2.23938 0.16271 -1.92465 -1.95029 2.25623 0.16887 0.92202 -1.21515 3.00917 2.96406 0.82689 -1.23197 -1.12017 3.02584 0.96698 -3.06876 0.04707 0.09002 -3.07734 -0.00391 3.11011 -3.11873 -0.00472 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00006 0.00007 -0.00005 -0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00009 -0.00005 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00009 0.00004 -0.00003 -0.00001 0.00006 0.00002 -0.00001 -0.00006 -0.00002 0.00004 -0.00004 0.00002 -0.00004 -0.00007 0.00011 -0.00002 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00005 0.00003 0.00000 -0.00003 0.00007 -0.00003 -0.00005 0.00009 -0.00006 -0.00003 -0.00005 -0.00010 0.00016 -0.00014 0.00005 -0.00001 -0.00003 0.00006 0.00006 0.00006 -0.00004 0.00007 -0.00003 0.00003 -0.00009 -0.00003 0.00006 0.00003 -0.00008 0.00003 -0.00003 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0.00005 -0.00001 -0.00001 -0.00016 -0.00007 -0.00001 -0.00003 0.00007 0.00000 -0.00001 0.00000 -0.00006 0.00000 -0.00008 0.00006 -0.00005 -0.00012 -0.00005 0.00000 -0.00005 -0.00015 -0.00024 0.00026 -0.00003 -0.00004 -0.00003 0.00007 0.00009 -0.00013 0.00003 -0.00005 0.00002 0.00001 0.00002 0.00006 -0.00006 -0.00032 0.00005 0.00008 0.00018 0.00008 -0.00007 -0.00001 0.00011 -0.00008 0.00009 -0.00015 0.00003 0.00014 0.00020 -0.00001 -0.00010 0.00005 -0.00024 0.00027 0.00002 -0.00016 0.00003 -0.00012 -0.00004 0.00005 -0.00006 0.00002 0.00003 -0.00002 0.00000 -0.00016 0.00017 0.00000 0.00006 -0.00009 0.00003 -0.00054 -0.00048 -0.00050 0.00047 0.00054 0.00036 0.00052 0.00053 0.00047 0.00254 0.00276 0.00261 0.00054 0.00058 0.00051 0.00014 0.00018 0.00011 -0.00037 -0.00013 0.00005 0.00030 0.00034 0.00032 -0.00007 -0.00009 -0.00012 -0.00010 0.00002 0.00005 0.00007 0.00029 -0.00007 0.00014 0.00005 -0.00030 -0.00059 -0.00094 0.00002 0.00018 0.00024 0.00001 0.00017 0.00024 0.00004 0.00020 0.00027 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-0.00003 -0.00003 -0.00063 -0.00059 -0.00070 0.00043 0.00044 0.00015 0.00119 0.00112 0.00117 0.00436 0.00494 0.00480 0.00154 0.00160 0.00163 0.00077 0.00082 0.00086 -0.00075 -0.00091 0.00006 -0.00010 0.00060 0.00040 -0.00018 -0.00038 0.00008 0.00028 0.00017 0.00038 0.00079 0.00012 0.00070 0.00003 0.00000 -0.00073 -0.00013 -0.00086 -0.00027 -0.00018 -0.00008 -0.00025 -0.00017 -0.00006 -0.00031 -0.00023 -0.00013 0.00014 -0.00024 0.00020 -0.00005 -0.00043 0.00001 0.00009 -0.00029 0.00015 0.00053 0.00034 0.00040 0.00030 0.00011 0.00017 0.00044 0.00025 0.00031 0.00142 0.00099 0.00117 0.00163 0.00120 0.00138 0.00153 0.00110 0.00128 -0.00034 0.00040 -0.00016 0.00058 -0.00045 0.00030 -0.00121 -0.00046 2.71966 2.82879 2.77036 1.87177 2.75705 1.88034 2.37779 2.36879 2.47469 2.42159 2.88891 2.58387 2.69365 2.64264 2.72287 1.93931 2.75968 2.93826 2.90933 2.09741 2.94162 2.07988 2.08644 2.08060 2.91552 2.07916 2.10270 2.09803 2.61600 2.07919 2.78749 1.91121 1.91356 1.94870 2.10872 2.03969 2.13463 2.25686 2.01888 2.00683 2.15500 2.04955 2.07859 1.96810 1.85421 1.93139 1.80745 1.94142 1.95661 1.89100 1.87916 1.91058 1.94587 1.85458 1.98102 1.81865 1.93229 1.96434 1.93006 1.93807 1.88099 1.81302 1.95963 1.83367 1.97004 1.94975 1.93039 1.87831 1.94987 1.93183 1.93566 1.88623 1.88137 2.13552 2.02080 2.12674 2.12957 2.17200 1.98160 2.04785 2.11601 2.11905 2.08846 2.25737 1.93705 -1.89895 0.20784 2.36884 -0.50291 1.63113 -2.55297 1.09215 3.06036 -1.09494 -2.60954 -0.48074 1.61600 0.21698 -1.84788 2.26856 -2.94266 1.27567 -0.89108 3.07556 -0.08241 -0.04698 3.07823 0.01515 -3.12014 3.13840 0.00311 -3.09081 0.04431 0.01077 -3.13729 3.07507 -0.04265 -0.02674 3.13872 0.43921 -2.67740 -2.71207 0.45450 1.53591 -2.67192 -0.56555 -0.46079 1.61456 -2.56226 -2.56563 -0.49028 1.61609 -1.49255 2.66349 0.47508 0.58438 -1.54276 2.55201 2.67889 0.55175 -1.63667 0.16774 -1.90912 2.28676 2.23969 0.16282 -1.92448 -1.94984 2.25647 0.16917 0.92344 -1.21416 3.01034 2.96569 0.82809 -1.23059 -1.11864 3.02694 0.96826 -3.06910 0.04747 0.08986 -3.07676 -0.00436 3.11041 -3.11995 -0.00518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000022 0.003549 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.704140e-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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 12 14 11 27 15 30 17 19 10 10 12 16 17 17 19 29 18 13 14 20 13 21 22 23 15 24 25 26 18 28 19 1.4392 1.497 1.466 0.9905 1.459 0.995 1.2583 1.2535 1.3095 1.2814 1.5289 1.3674 1.4254 1.3984 1.4409 1.0262 1.4605 1.5549 1.5395 1.1099 1.5566 1.1006 1.1041 1.101 1.5429 1.1002 1.1128 1.1102 1.3843 1.1003 1.4751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 11 15 12 12 16 17 17 19 6 6 7 2 2 2 13 13 14 1 1 1 8 8 13 11 11 11 12 12 22 1 1 1 11 11 15 3 3 3 14 14 25 8 8 18 4 4 8 10 10 16 5 5 9 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 27 30 16 17 17 19 29 29 7 18 18 13 14 20 14 20 20 8 13 21 13 21 21 12 22 23 22 23 23 11 15 24 15 24 24 14 25 26 25 26 26 18 28 28 8 9 9 16 19 19 9 18 18 109.5032 109.6415 111.6628 120.8304 116.8524 122.3094 129.306 115.6784 114.9801 123.4702 117.4435 119.0839 112.7745 106.2348 110.6603 103.5595 111.2281 112.1056 108.3616 107.6673 109.4595 111.4813 106.2533 113.5135 104.203 110.7022 112.5507 110.5837 111.0497 107.7722 103.874 112.2585 105.066 112.8858 111.6982 110.6238 107.5937 111.7193 110.6964 110.892 108.1012 107.795 122.3476 115.7891 121.8565 122.0113 124.448 113.5395 117.3458 121.2217 121.4157 119.6554 129.3396 110.9869 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 27 27 27 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 19 19 29 29 17 17 29 29 6 6 7 7 2 2 2 14 14 14 20 20 20 2 2 2 13 13 13 20 20 20 1 1 1 8 8 8 21 21 21 1 1 1 11 11 11 24 24 24 8 8 28 28 10 10 16 1 1 1 1 1 1 2 2 2 3 3 3 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 13 21 11 15 24 13 14 20 14 25 26 1 13 21 1 13 21 18 28 18 28 4 9 4 9 4 8 4 8 5 18 5 18 16 19 16 19 12 22 23 12 22 23 12 22 23 1 15 24 1 15 24 1 15 24 11 22 23 11 22 23 11 22 23 3 25 26 3 25 26 3 25 26 10 19 10 19 5 9 5 -108.7656 11.9422 135.7645 -28.8394 93.4317 -146.2827 62.5078 175.2814 -62.8022 -149.7659 -27.8275 92.3149 12.3442 -105.9668 129.8856 -168.6459 73.043 -51.1045 176.2596 -4.6695 -2.6952 176.3757 0.8337 -178.7943 179.8277 0.1997 -177.0947 2.5228 0.6073 -179.7752 176.1432 -2.4506 -1.572 179.8342 25.1651 -153.3617 -155.383 26.0902 88.0167 -153.0794 -32.3993 -26.3869 92.5169 -146.803 -146.9819 -28.078 92.6021 -85.5248 152.6205 27.2085 33.4857 -88.3691 146.219 153.484 31.6292 -93.7827 9.5806 -109.404 130.999 128.3072 9.3226 -110.2743 -111.7432 129.2722 9.6753 52.8277 -69.6232 172.4126 169.8283 47.3775 -70.5867 -64.181 173.3681 55.404 -175.827 2.6967 5.158 -176.3183 -0.2237 178.1962 -178.6903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.11219999999986 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,9,8,10,3,2,5,4,6,7,1/E:(17,18)/CRV:2.3,4.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1NNNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s6s7;s2;s1s8;s11s12;s1s11;s3s14;s8;s4s8s9;s10s16;s5s9s18;s11;s12;s13;s13;s14;s15;s15;s2;s16;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061413 0.000000 2.802479 4.772381 0.000000 4.102870 5.104014 6.652913 0.000000 6.124924 8.444763 7.218130 4.614915 0.000000 4.521541 7.169128 3.924971 6.102760 4.091411 0.000000 5.993927 8.627137 6.036254 6.168837 2.519332 2.202434 0.000000 2.339861 4.394546 4.452007 2.338546 4.081579 3.986120 4.651497 0.000000 4.663425 6.573127 6.538532 2.297255 2.317682 4.653989 4.113080 2.384995 0.000000 4.796965 7.441717 4.858226 5.465038 2.857013 1.240667 1.240710 3.650530 3.701518 0.000000 2.370841 1.425912 3.762593 4.849328 7.507482 5.915834 7.451119 3.602910 5.872805 6.255977 0.000000 1.434650 2.991250 4.017675 2.821927 5.514990 4.824557 5.895138 1.433669 3.711960 4.784201 2.363835 0.000000 2.380844 2.401871 4.329994 3.542350 6.260514 5.372374 6.545978 2.460955 4.522632 5.434616 1.511115 1.519992 0.000000 1.440661 2.414166 2.393231 5.161730 7.208952 5.075913 6.821931 3.437070 5.818875 5.585048 1.522342 2.345012 2.375463 0.000000 2.396908 3.730529 1.418371 6.021849 7.111428 4.239789 6.230526 3.934964 6.163383 5.008430 2.538140 3.296167 3.176866 1.523209 0.000000 2.702548 5.221677 3.875337 3.582061 3.569049 2.595712 3.458522 1.391676 2.724905 2.344791 4.168108 2.444193 3.252869 3.660959 3.617034 0.000000 3.600921 5.233341 5.858543 1.233130 3.625624 4.894404 4.960881 1.417266 1.405165 4.231929 4.665484 2.466178 3.335506 4.732283 5.335199 2.438098 0.000000 4.000086 6.520801 4.866142 4.048139 2.367286 2.273917 2.273956 2.380763 2.380839 1.417985 5.457339 3.676904 4.436651 4.971836 4.763908 1.331180 2.815260 0.000000 4.941725 7.225004 6.245949 3.602668 1.225929 3.616462 2.739910 2.855761 1.390799 2.506144 6.313732 4.289288 5.074475 6.038187 6.051649 2.454811 2.503183 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13232 0.85935 0.94380 0.91104 1.14565 1.09517 1.20178 0.31155 0.25810 0.37298 1.13228 0.85949 0.94320 0.90824 1.20204 1.09776 1.16740 0.40867 0.29488 0.39201 1.13229 0.85951 0.94420 0.90632 1.31551 1.02949 1.11906 0.47738 0.23217 0.39542 1.13248 0.85920 0.97355 0.84649 1.26656 1.08277 1.04825 0.39378 0.23864 0.37516 1.13251 0.85912 0.97891 0.84946 1.05413 1.33040 1.00284 0.19212 0.42107 0.34845 1.13261 0.85894 0.97930 0.91853 1.17265 1.09765 1.07327 0.33020 0.28938 0.37358 1.13269 0.85882 0.99085 0.92206 0.90486 1.39286 1.01988 0.16134 0.41772 0.34556 1.15914 0.83101 0.82985 0.68048 0.98977 0.97636 1.14895 0.08424 0.02497 0.42088 1.15916 0.83106 0.83249 0.71807 0.97349 1.00927 1.15492 0.08399 0.17338 0.45939 1.15948 0.83053 0.89808 0.56196 0.98080 1.01287 0.99619 0.03567 0.15932 0.29894 1.17435 0.81408 0.74491 0.54696 0.83416 0.84540 0.91163 0.08547 0.01800 0.19525 1.17435 0.81404 0.75359 0.53009 0.78482 0.87786 0.91286 -0.00047 0.07697 0.11773 1.17421 0.81412 0.72986 0.60944 0.89137 0.93386 0.88644 0.10059 0.32665 0.11527 1.17438 0.81394 0.75170 0.52762 0.82998 0.88040 0.87421 0.08742 -0.01522 0.12398 1.17431 0.81419 0.74570 0.60471 0.94553 0.85544 0.82981 0.21396 0.11090 0.10546 1.17437 0.81389 0.77402 0.47273 0.97618 0.90064 0.73150 0.02521 0.08775 0.16245 1.17440 0.81438 0.79324 0.11369 0.85757 0.87096 0.79846 0.12477 0.09591 0.14659 1.17410 0.81399 0.75277 0.36791 0.92949 0.83736 0.91124 -0.07446 -0.03591 0.23173 1.17439 0.81404 0.79224 0.16348 0.89164 0.88135 0.77678 0.05756 0.15374 0.15455 0.52332 0.23531 0.51383 0.18669 0.51485 0.24425 0.51224 0.20003 0.51256 0.19478 0.52631 0.27723 0.52163 0.26513 0.49735 0.15536 0.50436 0.14524 0.48250 0.14448 0.49641 0.14473 6.5088 -1.7547 -4.7522 8.2478 -128.0019 -112.7045 -107.5596 11.1699 -16.7955 -0.9986 -11.9132 3.3842 8.5291 11.1699 -16.7955 -0.9986 106.2918 28.0081 0.6703 21.6684 -45.5062 -32.9449 -9.6933 -8.9777 -17.4165 -0.4046 -4809.8146 -1933.3566 -272.2979 31.3071 -187.4887 128.9802 1.5399 7.2322 -5.6715 -938.9901 -696.6964 -371.1622 38.2306 -59.1269 -35.4978 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 0 262.11219999999986 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,9,8,10,3,2,5,4,6,7,1/E:(17,18)/CRV:2.3,4.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1NNNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s6s7;s2;s1s8;s11s12;s1s11;s3s14;s8;s4s8s9;s10s16;s5s9s18;s11;s12;s13;s13;s14;s15;s15;s2;s16;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016983 0.000000 2.834135 4.809563 0.000000 4.191296 5.396715 6.189267 0.000000 6.309807 8.664231 6.406513 4.679162 0.000000 4.635736 7.153454 2.941445 6.222421 4.268074 0.000000 6.054726 8.778821 5.076596 6.374707 2.866144 2.282027 0.000000 2.407244 4.638174 3.920281 2.348735 4.135656 4.090933 4.748524 0.000000 4.760718 6.801765 5.789082 2.351479 2.331278 4.736837 4.298782 2.362050 0.000000 4.866220 7.528522 3.888101 5.584304 3.039611 1.309471 1.281438 3.711243 3.779029 0.000000 2.390845 1.465983 3.807721 4.694295 7.452219 5.910823 7.552140 3.632443 5.747904 6.289761 0.000000 1.439165 3.199164 3.855913 2.798831 5.662427 5.019209 6.073423 1.528855 3.762081 4.940534 2.455289 0.000000 2.419472 2.516294 4.320583 3.170223 6.345829 5.709872 6.949892 2.550147 4.423043 5.764518 1.554933 1.556573 0.000000 1.496956 2.404389 2.422818 5.083042 7.062205 4.840004 6.639941 3.357520 5.645829 5.373259 1.539498 2.398038 2.431122 0.000000 2.524077 3.748848 1.459036 5.606882 6.561939 3.771844 5.806791 3.610157 5.594562 4.538820 2.568637 3.267135 3.233168 1.542858 0.000000 2.703602 5.340024 3.130896 3.593209 3.684210 2.750483 3.558690 1.367420 2.717681 2.430393 4.206439 2.519937 3.500079 3.490161 3.249451 0.000000 3.712811 5.515841 5.293433 1.258309 3.659767 5.007942 5.129148 1.425382 1.398377 4.327544 4.585001 2.517494 3.187975 4.638509 4.899154 2.446446 0.000000 4.083209 6.674029 3.987812 4.128693 2.468077 2.368642 2.365265 2.410793 2.403032 1.460467 5.468581 3.810125 4.670166 4.789091 4.274393 1.384340 2.870730 0.000000 5.069236 7.437607 5.392453 3.710614 1.253510 3.682831 2.901527 2.887280 1.440909 2.557771 6.256632 4.415455 5.161715 5.860464 5.478330 2.494199 2.566018 1.475080 0.000000 3.347911 2.128201 4.087946 5.330150 7.808737 6.146649 7.892299 4.325119 6.249136 6.627104 1.109928 3.381618 2.213496 2.210891 2.669825 4.774486 5.198762 5.909358 6.681291 0.000000 2.082781 3.499279 4.776475 2.615449 6.070279 5.864949 6.684787 2.119133 4.003396 5.649859 3.173181 1.100635 2.236369 3.237626 4.295169 3.244440 2.683341 4.440694 4.853968 4.182143 0.000000 3.092277 3.420097 4.382147 3.128937 5.767591 5.350841 6.519084 2.542295 4.007751 5.364075 2.202420 2.202359 1.104095 2.959849 3.241074 3.343070 2.991060 4.288863 4.667858 2.400110 3.015025 0.000000 3.239041 2.648643 5.396687 3.047158 6.912882 6.738976 7.823269 3.225283 4.800678 6.688605 2.223310 2.205953 1.101000 3.359649 4.301932 4.375705 3.486308 5.486649 5.766105 2.803525 2.397374 1.781380 0.000000 2.075484 2.453198 2.714915 6.009014 8.011324 5.464524 7.355665 4.301539 6.633305 6.113755 2.198422 3.238800 3.352421 1.100243 2.187872 4.363115 5.608319 5.661116 6.810542 2.798135 3.874350 3.999888 4.134575 0.000000 2.877619 4.144657 2.137437 5.015149 5.764048 3.474336 5.324090 3.143304 4.838964 4.064492 2.745691 3.138304 2.944014 2.200706 1.112757 2.810451 4.261376 3.672284 4.726154 2.713200 4.236622 2.594805 4.020201 3.111870 0.000000 3.457939 3.932025 2.122794 6.520530 7.481589 4.496759 6.642237 4.655616 6.580570 5.404058 2.883209 4.204905 3.872869 2.162709 1.110194 4.325091 5.885741 5.265960 6.449486 2.610802 5.212247 3.837703 4.863503 2.473276 1.796065 0.000000 3.816550 0.990480 5.686840 5.453051 9.063065 7.893403 9.432753 5.098555 7.088641 8.194209 2.026402 3.687743 2.730375 3.282261 4.525483 5.952592 5.768665 7.243497 7.860153 2.421072 3.867525 3.565029 2.489382 3.431524 4.762427 4.655704 0.000000 2.223946 4.999934 2.124006 4.442414 4.626052 2.484049 3.871960 2.095184 3.815093 2.662647 3.924133 2.650948 3.632703 2.861858 2.536442 1.100341 3.408343 2.176021 3.504416 4.502992 3.456106 3.645740 4.618734 3.580679 2.446231 3.619036 5.748549 0.000000 5.679737 7.531962 6.805485 2.557345 2.499726 5.651999 4.957907 3.286275 1.026232 4.618655 6.528924 4.571065 5.110895 6.566431 6.555113 3.743872 2.062108 3.331190 2.092438 6.999798 4.677535 4.660926 5.319618 7.564541 5.755406 7.512369 7.720025 4.840824 0.000000 3.544922 5.648171 0.995019 6.365166 5.872632 2.076640 4.316152 4.073337 5.602015 3.178576 4.513107 4.354534 4.825920 3.259531 2.047113 3.036076 5.343892 3.559348 4.984240 4.691185 5.308866 4.684473 5.922416 3.683396 2.289585 2.633240 6.474985 2.171269 6.604523 0.000000 0.5876382 0.2834235 0.2017658 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= 207 207 207 207 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8335 LenP2D= 27635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.73D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1038.47113160265 -1038.52691556991 -0.055783967259 -1038.40715869613 0.119756873781 -1036.64652381530 1.760634880829 -1036.64653815753 -0.000014342233 -1036.93833250525 -0.291794347719 -1037.56371328603 -0.625380780781 -1032.76257458951 4.801138696525 -1038.74302659808 -5.980452008572 -1038.53722031336 0.205806284720 -1038.97535452017 -0.438134206814 -1039.01399769811 -0.038643177936 -1039.02592234315 -0.011924645041 -1039.02827900915 -0.002356666001 -1039.02875791797 -0.000478908821 -1039.02877720078 -0.000019282810 -1039.02878378941 -0.000006588629 -1039.02878470836 -0.000000918953 -1039.02878475691 -0.000000048548 -1039.02878476440 -0.000000007485 -1039.02878476563 -0.000000001233 -1039.02878476576 -0.000000000128 -1039.02878476582 -0.000000000065 -1039.02878476582 0.000000000004 -1039.02878477 24 1.036362118705e+03 -5.543849693591e+03 1.914383966815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56074486e+00 -6.90366707e-01 -1.86964598e+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 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012666468 -0.001180928 0.018982116 0.017012154 -0.003925852 0.026561158 -0.004012939 0.004074758 0.028041017 0.020524575 -0.028729936 0.002207031 -0.045916061 -0.021337960 -0.002492171 0.046734567 0.061665194 -0.001501396 -0.059648634 0.017685431 -0.005696574 -0.040114481 0.012827468 0.000309419 0.013155948 -0.002136121 0.000704158 -0.006015193 -0.028154521 0.001979382 0.004745518 0.005690483 -0.012140074 0.020099916 -0.018627532 0.008465070 -0.007937590 -0.000183124 -0.016175975 0.007408080 0.017373994 -0.003950388 0.015245389 0.000886972 -0.011518885 0.045366174 -0.024323635 0.003081264 -0.014728128 0.010414970 0.000759744 -0.015255507 -0.020195476 -0.000647720 0.016542972 0.025128180 0.000334465 -0.002311564 0.009747346 -0.009003418 -0.005639124 -0.007860045 0.000988238 -0.005699689 0.001946093 -0.003419759 0.001882944 -0.003846643 -0.001816537 0.005509731 0.001638869 0.000638439 -0.006713116 -0.009731954 -0.011699628 0.010990882 -0.001975515 -0.010560782 0.006893039 -0.013169799 -0.007064457 0.003661796 0.008078603 0.003767478 -0.001899068 -0.007838833 0.000567336 -0.007216122 0.016059513 0.000301451 0.061665194 0.017352579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.06986839617 -1039.06991521479 -0.000046818621 -1039.06988727893 0.000027935861 -1039.06991563897 -0.000028360037 -1039.06991707121 -0.000001432245 -1039.06991715911 -0.000000087900 -1039.06991719117 -0.000000032062 -1039.06991719215 -0.000000000978 -1039.06991719227 -0.000000000119 -1039.06991719229 -0.000000000016 -1039.06991719226 0.000000000024 -1039.06991719 11 1.034700583381e+03 -5.531426092155e+03 1.909155690931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815142 -18.809894 -18.809823 -18.793055 -18.791689 -18.779877 -18.778182 -14.228351 -14.112817 -14.087771 -10.086596 -10.058202 -10.036481 -10.012257 -9.999548 -9.998373 -9.985415 -9.978984 -9.948824 -1.122094 -1.030593 -1.002513 -0.993505 -0.964483 -0.961684 -0.947562 -0.936480 -0.886545 -0.803585 -0.754568 -0.736502 -0.692085 -0.661482 -0.657452 -0.618734 -0.585324 -0.568982 -0.552383 -0.528653 -0.509639 -0.501406 -0.492495 -0.491052 -0.479710 -0.471566 -0.467369 -0.451732 -0.442451 -0.438021 -0.420498 -0.411675 -0.406626 -0.400899 -0.390230 -0.384134 -0.372924 -0.366008 -0.352516 -0.323062 -0.308184 -0.300621 -0.281937 -0.281509 -0.279967 -0.274152 -0.267847 -0.260067 -0.254851 -0.247202 -0.241578 -0.238496 -0.149874 -0.105828 -0.070354 0.008305 0.008563 0.016925 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1.668955 1.691338 1.717742 1.742945 1.790564 22.262976 22.346774 22.405176 22.486983 22.516067 22.532871 22.585164 22.610912 22.661547 31.325203 31.413143 31.451459 41.439579 41.480637 41.501016 41.505237 41.516294 41.527983 41.542492 29.116508 29.116660 29.117213 29.117943 29.117195 29.116845 29.118298 22.047279 22.043840 22.043731 15.958392 15.957206 15.960197 15.953213 15.953070 15.959754 15.957669 15.959180 15.955563 2.487193 2.229709 2.336006 2.574422 2.785659 2.558791 2.531024 2.332999 2.209505 1.945971 1.723568 1.697539 2.013526 1.718671 1.820658 1.802147 1.752417 1.665983 1.650745 1.884879 1.574604 1.348156 1.776323 1.622610 1.655401 1.852469 1.389676 2.155657 1.593928 2.044841 1.539730 1.574819 2.228282 1.475531 2.254019 1.694627 1.521944 1.438763 1.579166 2.099642 2.162434 2.186069 2.360264 2.344940 2.247187 2.374186 2.165471 2.353451 2.331016 2.251899 2.330566 2.531452 2.510196 2.136162 2.319552 2.054796 1.767460 2.040469 2.199533 1.976178 2.162355 1.806877 1.850643 1.913662 1.536800 1.946268 2.364648 1.891730 2.110539 1.786124 1.689096 1.994494 2.236942 2.148863 1.843542 2.144810 1.586979 2.032067 1.920880 1.609467 1.502158 1.797269 1.786138 1.635905 2.085489 2.604979 1.847223 1.961504 1.954477 1.841631 1.947546 2.410727 2.100347 2.211208 2.033976 1.699555 2.061664 2.217510 1.663641 1.721602 1.825895 2.233920 2.464959 2.019539 2.016946 2.399116 2.342649 2.058028 1.811590 1.948527 2.791146 3.305975 2.228265 2.415105 2.131479 2.370298 2.273111 2.034666 2.191699 2.216492 2.488371 2.424584 2.453407 2.540263 2.421919 2.395182 2.515073 2.452682 2.626923 2.806292 2.554460 2.694460 2.604538 2.771356 2.592987 2.677204 2.775633 2.726350 2.983581 2.775374 2.744933 2.970425 2.698945 2.911192 2.856441 2.876687 2.991155 2.911450 2.799893 2.919134 2.817497 2.579994 2.881156 2.903213 2.895485 2.746315 2.879767 2.925826 2.898559 3.076830 3.084024 3.166717 3.106941 3.720542 3.808171 3.468556 3.748517 4.723250 5.137584 5.187341 4.860625 5.107850 5.097363 5.146406 57.404747 57.400021 57.413345 57.403900 57.393288 57.400857 57.391983 57.373267 57.401044 80.066539 80.074792 80.074426 105.851969 105.849607 105.847248 105.844159 105.842560 105.843173 105.840140 1.034700583381D+03 PT4881.600S 2017-07-21T14:41:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.231745 -0.405968 -0.411350 -0.216880 -0.169017 -0.226128 -0.146646 -0.145662 -0.395220 0.066182 -0.170209 -0.041852 -0.581803 -0.048408 -0.400005 -0.118756 0.210039 0.091788 0.140224 0.241368 0.299483 0.240902 0.287725 0.292668 0.196464 0.213247 0.347288 0.350401 0.373013 0.358857 0.00000 -18.77988 -18.77818 -14.22835 -14.11282 -14.08777 -10.08660 -10.05820 -10.03648 -10.01226 -9.99955 -9.99837 -9.98542 -9.97898 -9.94882 -1.12209 -1.03059 -1.00251 -0.99351 -0.96448 -0.96168 -0.94756 -0.93648 -0.88655 -0.80358 -0.75457 -0.73650 -0.69208 -0.66148 -0.65745 -0.61873 -0.58532 -0.56898 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0.84840 0.87415 0.88295 0.89424 0.90111 0.91367 0.92939 0.94268 0.96232 0.98907 1.00747 1.01503 1.02773 1.04288 1.05326 1.08690 1.09566 1.11858 1.13717 1.14504 1.17888 1.19305 1.19684 1.26516 1.30964 1.33220 1.36665 1.43195 1.49113 1.55599 1.65111 1.66895 1.69134 1.71774 1.74294 1.79056 22.26298 22.34677 22.40518 22.48698 22.51607 22.53287 22.58516 22.61091 22.66155 31.32520 31.41314 31.45146 41.43958 41.48064 41.50102 41.50524 41.51629 41.52798 41.54249 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81514 -18.80989 -18.80982 -18.79305 -18.79169 -18.77988 -18.77818 -14.22835 -14.11282 -14.08777 -10.08660 -10.05820 -10.03648 -10.01226 -9.99955 -9.99837 -9.98542 -9.97898 -9.94882 -1.12209 -1.03059 -1.00251 -0.99351 -0.96448 -0.96168 -0.94756 -0.93648 -0.88655 -0.80358 -0.75457 -0.73650 -0.69208 -0.66148 -0.65745 -0.61873 -0.58532 -0.56898 -0.55238 -0.52865 -0.50964 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85928 0.95014 0.92029 1.20324 1.05388 1.14929 0.37118 0.24341 0.36268 1.13236 0.85943 0.94720 0.91950 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0.09181 1.17439 0.81424 0.73986 0.63321 0.90174 0.85099 0.83971 0.17264 0.12594 0.12240 1.17441 0.81395 0.77165 0.51362 0.95288 0.88978 0.74150 0.02555 0.09992 0.16108 1.17444 0.81440 0.79353 0.13505 0.85229 0.86098 0.79693 0.12396 0.07879 0.15579 1.17420 0.81410 0.74792 0.40323 0.91023 0.79865 0.91699 -0.08895 -0.06111 0.22534 1.17451 0.81405 0.79134 0.21464 0.87048 0.84973 0.77633 0.05648 0.14435 0.15619 0.51486 0.26429 0.51316 0.19443 0.51019 0.25195 0.50862 0.20863 0.51017 0.19242 0.51615 0.28399 0.51245 0.25761 0.48807 0.16887 0.48565 0.15147 0.47884 0.14708 0.46896 0.14337 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 O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.245809 -0.423681 -0.460485 -0.235045 -0.189453 -0.263032 -0.146954 -0.180496 -0.414294 0.043908 -0.128442 -0.005966 -0.533539 -0.051149 -0.375121 -0.144337 0.213862 0.159392 0.151888 0.220853 0.292410 0.237862 0.282743 0.297415 0.199859 0.229938 0.343058 0.362875 0.374075 0.387663 0.00000 2.23221417e+00 -1.41973299e+00 -1.58291824e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6737 -3.6086 -4.0234 7.8359 -126.0754 -121.4313 -107.4593 4.6417 -13.8573 -3.6119 -7.7534 -3.1093 10.8627 4.6417 -13.8573 -3.6119 84.2542 -42.7192 1.8059 9.7924 -77.2291 -38.8953 -12.6944 -12.8665 -11.3709 2.0297 -4513.7634 -2177.3142 -295.1235 100.2226 -159.0809 170.7258 -111.1717 25.8377 -75.5323 -921.7230 -701.0670 -362.3591 4.6517 0.3570 30.7164 0 -1039.0699172 4.916E-9 4.053E-5 -5.7644581,-2.3116839,8.076142,3.4509597,-10.302562,-2.685331 C01 [X(C9H11N3O7)] 2.2322142 -1.419733 -1.5829182 @ 0.000014628 0.000025595 -0.000019223 0.000004556 -0.000006228 0.000006170 0.000030554 0.000053247 -0.000005543 -0.000016128 0.000027696 0.000003749 -0.000017886 -0.000002720 0.000050039 0.000058735 0.000020321 -0.000029749 -0.000073269 0.000012925 0.000009030 0.000069536 0.000087215 0.000107391 0.000005677 -0.000020111 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AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,9,8,10,3,2,5,4,6,7,1/E:(17,18)/CRV:2.3,4.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1NNNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s6s7;s2;s1s8;s11s12;s1s11;s3s14;s8;s4s8s9;s10s16;s5s9s18;s11;s12;s13;s13;s14;s15;s15;s2;s16;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000145681 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H11N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.11219999999986 0 1 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,9,8,10,3,2,5,4,6,7,1/E:(17,18)/CRV:2.3,4.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1NNNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s6s7;s2;s1s8;s11s12;s1s11;s3s14;s8;s4s8s9;s10s16;s5s9s18;s11;s12;s13;s13;s14;s15;s15;s2;s16;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14788.inp" -scrdir="/scratch/" chk=000145681-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 000145681 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000262 0.000078 0.061183 0.016091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.761979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.4999696525 212 500 212 71 71 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 30 30 30 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 0 262.11219999999986 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,9,8,10,3,2,5,4,6,7,1/E:(17,18)/CRV:2.3,4.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1NNNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s6s7;s2;s1s8;s11s12;s1s11;s3s14;s8;s4s8s9;s10s16;s5s9s18;s11;s12;s13;s13;s14;s15;s15;s2;s16;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016983 0.000000 2.834135 4.809563 0.000000 4.191296 5.396715 6.189267 0.000000 6.309808 8.664231 6.406513 4.679162 0.000000 4.635736 7.153453 2.941446 6.222420 4.268073 0.000000 6.054726 8.778820 5.076596 6.374706 2.866144 2.282026 0.000000 2.407244 4.638174 3.920282 2.348734 4.135656 4.090933 4.748523 0.000000 4.760718 6.801765 5.789082 2.351478 2.331278 4.736836 4.298782 2.362050 0.000000 4.866220 7.528521 3.888101 5.584304 3.039612 1.309470 1.281438 3.711243 3.779029 0.000000 2.390844 1.465983 3.807721 4.694295 7.452219 5.910823 7.552139 3.632443 5.747904 6.289761 0.000000 1.439164 3.199164 3.855912 2.798832 5.662427 5.019208 6.073423 1.528855 3.762082 4.940533 2.455288 0.000000 2.419472 2.516294 4.320583 3.170223 6.345829 5.709872 6.949891 2.550147 4.423043 5.764518 1.554933 1.556573 0.000000 1.496956 2.404389 2.422818 5.083042 7.062206 4.840005 6.639941 3.357520 5.645829 5.373259 1.539497 2.398037 2.431122 0.000000 2.524077 3.748847 1.459036 5.606882 6.561939 3.771844 5.806791 3.610157 5.594562 4.538819 2.568636 3.267134 3.233167 1.542858 0.000000 2.703603 5.340024 3.130897 3.593209 3.684210 2.750483 3.558690 1.367420 2.717680 2.430393 4.206439 2.519937 3.500079 3.490161 3.249451 0.000000 3.712811 5.515841 5.293433 1.258309 3.659766 5.007941 5.129147 1.425381 1.398377 4.327544 4.585001 2.517494 3.187974 4.638509 4.899153 2.446445 0.000000 4.083209 6.674029 3.987813 4.128692 2.468076 2.368642 2.365265 2.410794 2.403032 1.460467 5.468581 3.810126 4.670166 4.789092 4.274393 1.384340 2.870729 0.000000 5.069236 7.437607 5.392453 3.710614 1.253510 3.682830 2.901527 2.887280 1.440910 2.557772 6.256632 4.415455 5.161715 5.860465 5.478330 2.494200 2.566018 1.475080 0.000000 3.347911 2.128201 4.087945 5.330151 7.808738 6.146649 7.892298 4.325119 6.249136 6.627104 1.109929 3.381618 2.213496 2.210890 2.669825 4.774487 5.198762 5.909359 6.681292 0.000000 2.082781 3.499278 4.776475 2.615449 6.070279 5.864949 6.684787 2.119133 4.003396 5.649859 3.173180 1.100635 2.236368 3.237625 4.295169 3.244439 2.683342 4.440694 4.853969 4.182143 0.000000 3.092276 3.420097 4.382147 3.128937 5.767590 5.350840 6.519083 2.542295 4.007750 5.364075 2.202420 2.202359 1.104095 2.959849 3.241073 3.343069 2.991059 4.288862 4.667857 2.400111 3.015024 0.000000 3.239041 2.648642 5.396687 3.047158 6.912882 6.738976 7.823269 3.225283 4.800678 6.688605 2.223309 2.205953 1.101000 3.359648 4.301931 4.375705 3.486309 5.486650 5.766105 2.803525 2.397374 1.781380 0.000000 2.075483 2.453197 2.714914 6.009014 8.011324 5.464524 7.355664 4.301539 6.633305 6.113754 2.198421 3.238799 3.352420 1.100243 2.187871 4.363115 5.608318 5.661117 6.810543 2.798135 3.874350 3.999888 4.134574 0.000000 2.877619 4.144656 2.137437 5.015149 5.764049 3.474336 5.324090 3.143305 4.838964 4.064492 2.745691 3.138304 2.944014 2.200706 1.112757 2.810451 4.261375 3.672285 4.726154 2.713200 4.236622 2.594805 4.020201 3.111869 0.000000 3.457939 3.932025 2.122793 6.520530 7.481590 4.496759 6.642236 4.655616 6.580570 5.404057 2.883209 4.204905 3.872869 2.162709 1.110194 4.325092 5.885741 5.265961 6.449486 2.610802 5.212247 3.837704 4.863503 2.473275 1.796065 0.000000 3.816550 0.990481 5.686840 5.453051 9.063065 7.893403 9.432752 5.098555 7.088641 8.194209 2.026402 3.687743 2.730375 3.282261 4.525483 5.952592 5.768665 7.243497 7.860153 2.421072 3.867524 3.565030 2.489382 3.431524 4.762427 4.655705 0.000000 2.223947 4.999934 2.124007 4.442414 4.626052 2.484049 3.871959 2.095184 3.815093 2.662646 3.924133 2.650948 3.632703 2.861859 2.536441 1.100342 3.408343 2.176021 3.504416 4.502993 3.456106 3.645740 4.618735 3.580679 2.446231 3.619036 5.748549 0.000000 5.679736 7.531962 6.805485 2.557344 2.499726 5.651998 4.957907 3.286274 1.026232 4.618655 6.528923 4.571065 5.110895 6.566430 6.555113 3.743871 2.062108 3.331189 2.092438 6.999798 4.677535 4.660926 5.319619 7.564540 5.755406 7.512369 7.720025 4.840823 0.000000 3.544923 5.648171 0.995019 6.365166 5.872632 2.076640 4.316152 4.073338 5.602015 3.178576 4.513107 4.354533 4.825920 3.259532 2.047113 3.036076 5.343892 3.559348 4.984241 4.691185 5.308866 4.684473 5.922417 3.683396 2.289585 2.633239 6.474985 2.171269 6.604523 0.000000 C9H11N3O7 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 0 262.11219999999986 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,9,8,10,3,2,5,4,6,7,1/E:(17,18)/CRV:2.3,4.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1NNNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s6s7;s2;s1s8;s11s12;s1s11;s3s14;s8;s4s8s9;s10s16;s5s9s18;s11;s12;s13;s13;s14;s15;s15;s2;s16;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5876382 0.2834235 0.2017658 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= 9316 NPrTT= 48637 LenC2= 8335 LenP2D= 27635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.73D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1038.50741765648 -1038.51762858789 -0.010210931405 -1038.50490563833 0.012722949554 -1036.06009748379 2.444808154539 -1036.06001386968 0.000083614115 -1036.03380401585 0.026209853830 -1034.84449742049 1.189306595364 -1020.82354670077 14.020950719715 -1037.65095601691 -16.827409316135 -1035.33728805896 2.313667957946 -1038.74393977875 -3.406651719785 -1038.74586161644 -0.001921837697 -1038.60520708077 0.140654535676 -1039.03866305469 -0.433455973924 -1039.05771465056 -0.019051595867 -1039.06901606746 -0.011301416904 -1039.06972814303 -0.000712075575 -1039.06984668377 -0.000118540739 -1039.06986665057 -0.000019966794 -1039.06986830046 -0.000001649893 -1039.06986852624 -0.000000225783 -1039.06986858047 -0.000000054229 -1039.06986859559 -0.000000015121 -1039.06986859775 -0.000000002158 -1039.06986859784 -0.000000000088 -1039.06986859784 -0.000000000006 -1039.06986860 26 1.034700755133e+03 -5.531426531079e+03 1.909155937696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735060. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.08D-14 1.08D-09 XBig12= 5.50D+02 9.43D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 8.14D+02 6.53D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 2.01D+00 9.56D-02. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 1.95D-03 3.27D-03. 79 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 6.50D-07 5.49D-05. 16 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 4.55D-11 6.25D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 8.35D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.04D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.237 14.541 161.044 -3.265 0.301 82.615 434.994 41.297 328.413 -15.854 -1.926 146.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2315.800S 2017-07-21T14:51:02.000+02:00 -18.81514 -18.80986 -18.80982 -18.79306 -18.79168 -18.77987 -18.77819 -14.22835 -14.11282 -14.08777 -10.08659 -10.05820 -10.03648 -10.01226 -9.99955 -9.99838 -9.98541 -9.97898 -9.94882 -1.12209 -1.03059 -1.00250 -0.99350 -0.96448 -0.96169 -0.94756 -0.93648 -0.88654 -0.80359 -0.75457 -0.73650 -0.69209 -0.66148 -0.65745 -0.61873 -0.58532 -0.56898 -0.55238 -0.52865 -0.50964 -0.50141 -0.49250 -0.49105 -0.47971 -0.47157 -0.46736 -0.45173 -0.44245 -0.43802 -0.42049 -0.41167 -0.40662 -0.40090 -0.39023 -0.38413 -0.37292 -0.36601 -0.35252 -0.32306 -0.30818 -0.30062 -0.28193 -0.28151 -0.27996 -0.27415 -0.26784 -0.26006 -0.25485 -0.24720 -0.24158 -0.23849 -0.14987 -0.10583 -0.07035 0.00832 0.00856 0.01693 0.02742 0.03213 0.03680 0.05569 0.06449 0.06845 0.07500 0.08497 0.09516 0.09783 0.11693 0.11951 0.12081 0.12378 0.13931 0.14876 0.15701 0.16630 0.18011 0.18120 0.19226 0.19791 0.20289 0.20977 0.21952 0.23452 0.23711 0.24777 0.25835 0.26929 0.28212 0.28351 0.28431 0.29424 0.30991 0.31193 0.32680 0.33684 0.33935 0.34972 0.35769 0.36199 0.37393 0.38551 0.39443 0.39767 0.41287 0.42249 0.43533 0.43926 0.45069 0.46522 0.47774 0.48785 0.49674 0.51230 0.52109 0.54097 0.55160 0.57295 0.58966 0.60224 0.62155 0.63363 0.64338 0.64928 0.67264 0.68261 0.70190 0.73266 0.74393 0.75309 0.76337 0.77004 0.77803 0.78861 0.79406 0.80409 0.81429 0.82588 0.84838 0.87414 0.88294 0.89424 0.90111 0.91366 0.92938 0.94268 0.96232 0.98905 1.00747 1.01504 1.02773 1.04290 1.05327 1.08690 1.09566 1.11858 1.13718 1.14505 1.17889 1.19306 1.19683 1.26519 1.30963 1.33221 1.36667 1.43194 1.49112 1.55601 1.65111 1.66897 1.69135 1.71778 1.74296 1.79056 22.26298 22.34677 22.40517 22.48698 22.51607 22.53287 22.58517 22.61091 22.66154 31.32520 31.41315 31.45146 41.43958 41.48063 41.50101 41.50524 41.51630 41.52801 41.54249 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 O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.245962 -0.423733 -0.460531 -0.235084 -0.189428 -0.263050 -0.146957 -0.180560 -0.414263 0.043911 -0.128436 -0.005553 -0.533567 -0.051053 -0.375148 -0.144543 0.213845 0.159564 0.151840 0.220931 0.292330 0.237845 0.282698 0.297369 0.199858 0.229937 0.343062 0.362931 0.374089 0.387656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O N N N C C C C C C C C C -0.245962 -0.080671 -0.072874 -0.235084 -0.189428 -0.263050 -0.146957 -0.180560 -0.040174 0.043911 0.092495 0.286777 -0.013024 0.246317 0.054647 0.218388 0.213845 0.159564 0.151840 0.00000 2.44410940e+00 1.22911272e+00 1.42122922e+00 1.99237418e+02 1.45410181e+01 1.61043974e+02 -3.26482041e+00 3.00559318e-01 8.26148915e+01 -11.7301 -9.2739 -0.0010 -0.0008 -0.0007 6.6969 39.1143 49.9711 67.9949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0134 49.9322 67.9931 74.1439 103.9379 107.9486 127.8849 163.8084 177.6009 196.3867 214.3322 222.6084 272.4110 296.5635 313.8738 320.5231 332.7242 366.1688 384.9720 427.6939 444.4254 456.1347 477.0888 516.0071 541.5576 593.2962 622.4538 654.8428 706.2071 713.5911 719.2277 732.1938 745.1138 762.6947 782.5466 791.6696 818.5972 856.7586 933.7375 944.0598 973.7613 992.5666 1014.4204 1033.3451 1037.7274 1050.0506 1057.2388 1069.2868 1081.3375 1151.6183 1163.6048 1183.7630 1214.2477 1224.5009 1235.8256 1251.9119 1264.5733 1266.9559 1290.4095 1302.7965 1325.7126 1333.0756 1350.9302 1362.8125 1372.8069 1383.8092 1404.1441 1424.3821 1453.3157 1473.7291 1595.6170 1647.6316 1667.0658 2933.0882 2978.7433 2992.3954 3035.5805 3063.3661 3085.4512 3104.9798 3109.9666 3493.1989 3514.6245 3567.5225 5.4458 7.5672 13.9454 6.3486 5.1226 6.9048 8.8562 7.6687 3.3200 5.2196 7.2978 6.2451 5.6113 1.2151 5.4017 5.4547 5.7741 3.2877 10.6984 2.1539 3.0380 9.1764 2.4012 2.9894 4.6981 7.3364 5.5912 6.6405 2.9257 4.6072 5.7521 5.3747 7.4385 5.6884 2.4054 3.6446 4.5597 3.1245 3.1734 2.4975 5.3987 2.1982 2.9590 2.3144 3.7971 1.8109 2.3957 2.9862 3.7929 5.4575 1.3424 1.2760 1.3133 4.4991 1.2781 1.2954 1.4327 1.9968 1.3538 1.5931 1.7140 1.2599 1.4390 6.8996 1.6370 1.5217 1.4576 4.3265 1.0932 1.0778 5.5970 11.1070 6.5526 1.0582 1.0864 1.1011 1.0643 1.0973 1.0896 1.0905 1.0992 1.0676 1.0771 1.0664 0.0049 0.0111 0.0380 0.0206 0.0326 0.0474 0.0853 0.1212 0.0617 0.1186 0.1975 0.1823 0.2453 0.0630 0.3135 0.3302 0.3766 0.2597 0.9342 0.2321 0.3535 1.1249 0.3220 0.4690 0.8118 1.5215 1.2763 1.6777 0.8597 1.3822 1.7531 1.6977 2.4332 1.9496 0.8679 1.3458 1.8002 1.3513 1.6301 1.3115 3.0161 1.2759 1.7940 1.4561 2.4092 1.1764 1.5777 2.0117 2.6130 4.2645 1.0709 1.0535 1.1409 3.9746 1.1500 1.1962 1.3499 1.8885 1.3282 1.5931 1.7748 1.3192 1.5473 7.5500 1.8176 1.7169 1.6932 5.1718 1.3604 1.3791 8.3958 17.7650 10.7293 5.3637 5.6796 5.8090 5.7782 6.0667 6.1118 6.1945 6.2637 7.6757 7.8391 7.9966 5.8723 3.6576 4.7964 4.1663 14.8941 2.8414 10.8167 6.4639 2.7669 1.4508 9.3331 3.7842 12.4953 144.0158 28.3869 4.1811 23.6109 150.7493 4.1507 130.0444 9.9355 7.7652 48.1758 14.6615 44.1282 38.3917 5.8685 12.7893 9.8250 7.7008 3.6425 3.3345 8.0752 7.1242 121.9308 26.1831 7.2088 6.2681 26.4841 58.1121 62.0806 16.3400 103.0724 24.0565 31.0782 88.9704 9.7276 5.1291 44.8026 60.9961 38.2755 2.9037 32.3000 221.8881 14.8212 7.2269 106.1727 111.3080 36.2939 72.6045 118.0686 4.0965 15.6307 125.5258 1.1282 3.5142 4.8279 100.5149 13.1147 6.7716 22.3394 315.5344 746.2682 39.0288 33.6191 80.1935 13.5220 134.5940 5.5596 7.1934 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