Gaussian 09 GINC-KIMIK2034 CBGUSER 000292315 EM64L-G09RevD.01 10-Apr-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 310.2178999999998 0 1 AuxInfo=1/0/N:22,20,21,15,16,18,19,13,11,10,12,14,17,9,8,6,7,4,5,3,2,1/E:(2,3)(6,7)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:35SOOO1O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;s6s7;s1;s2;s3s10;s9;s9;s8s12;s13;s14s15;s3;s17;s17;s18;s19;s20s21;s10;s10;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32726.inp" -scrdir="/scratch/" chk=000292315.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292315 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 32 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 (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 1 1 1 1 2 3 3 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 4 5 9 10 11 17 8 8 14 12 13 11 23 24 25 26 14 27 15 28 16 16 29 30 18 19 20 31 21 32 22 33 22 34 35 1.6898 1.4372 1.4365 1.7278 1.4429 1.4578 1.3791 1.2191 1.2174 1.4809 1.3954 1.4012 1.5277 1.1143 1.105 1.1024 1.1074 1.4036 1.1033 1.3994 1.0996 1.4065 1.3949 1.0919 1.0981 1.3988 1.4109 1.4012 1.0831 1.3902 1.0872 1.3949 1.0901 1.4043 1.0903 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 11 6 6 7 1 1 12 2 2 2 11 11 23 3 3 3 10 10 25 9 9 14 9 9 15 8 8 12 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 4 5 9 5 9 9 10 17 7 14 14 12 13 13 11 23 24 23 24 24 10 25 26 25 26 26 14 27 27 15 28 28 12 16 16 16 29 29 15 30 30 18 19 19 20 31 31 21 32 32 22 33 33 22 34 34 21 35 35 106.207 106.4558 98.5495 121.2062 111.5973 110.1195 117.3078 118.1314 125.4567 117.1496 117.3937 120.1081 119.3609 120.5309 104.4148 109.916 108.1332 110.9714 112.6081 110.5697 102.9128 108.633 109.5772 113.1333 111.3075 110.9185 118.781 121.5137 119.704 120.2247 119.9949 119.7793 119.609 119.2341 121.1569 120.0437 119.9909 119.9654 119.2625 119.5911 121.1464 125.4119 112.4765 122.1112 118.0816 122.0282 119.8902 118.3811 119.6035 122.0153 120.8627 119.2052 119.9321 120.5789 119.7133 119.7078 119.9845 120.2273 119.7882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 2 2 4 4 5 5 1 1 1 17 17 17 11 11 6 6 7 7 1 1 13 13 1 1 12 12 2 2 2 23 23 23 24 24 24 9 9 27 27 9 9 28 28 8 8 12 12 13 13 29 29 3 3 19 19 3 3 18 18 17 17 31 31 17 17 32 32 18 18 33 33 19 19 34 34 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 9 9 9 9 9 9 10 10 10 11 11 11 17 17 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 10 10 12 13 12 13 12 13 11 23 24 10 25 26 18 19 12 16 12 16 14 27 14 27 15 28 15 28 3 25 26 3 25 26 3 25 26 8 16 8 16 16 29 16 29 15 30 15 30 14 30 14 30 20 31 20 31 21 32 21 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 40.3823 -90.0433 155.9335 -85.4098 94.4854 25.8791 -154.2257 163.481 -16.6239 -168.0862 -48.9972 71.7919 -176.3337 63.4899 -57.8304 -1.252 178.9831 179.9835 0.021 -0.0079 -179.9703 179.775 -0.6244 -0.1189 179.4817 -179.7896 0.603 0.1051 -179.5023 120.8399 -122.1334 3.555 2.4687 119.4953 -114.8162 -122.0869 -5.0603 120.6282 -179.9599 0.0018 0.4322 -179.6061 0.0284 -179.9537 179.6368 -0.3454 -179.909 0.0296 0.1291 -179.9322 -0.1432 179.9191 179.839 -0.0987 -179.743 0.3007 0.0005 -179.9558 179.7687 -0.3522 -0.0051 179.874 0.0191 -179.9885 179.9764 -0.0313 -0.0097 179.9487 -179.8857 0.0727 -0.034 -179.9902 179.9737 0.0175 0.0291 179.9856 -179.9293 0.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 10699 LenP2D= 33001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.56D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00359 0.00547 0.00643 0.01166 0.01611 0.01663 0.01898 0.02022 0.02058 0.02070 0.02074 0.02082 0.02085 0.02097 0.02104 0.02106 0.02112 0.02117 0.02129 0.02148 0.02169 0.02299 0.02654 0.04161 0.05650 0.05893 0.06297 0.06870 0.09967 0.11152 0.11315 0.12526 0.13363 0.14160 0.14948 0.15845 0.15918 0.15997 0.16000 0.16007 0.16013 0.16025 0.16079 0.16139 0.16265 0.17956 0.20315 0.21598 0.21979 0.22031 0.22066 0.22370 0.23329 0.23869 0.24243 0.25000 0.25155 0.25247 0.26265 0.26532 0.27585 0.29566 0.31250 0.32267 0.32932 0.33130 0.33354 0.33481 0.33728 0.33856 0.34041 0.34593 0.34753 0.34803 0.35097 0.35399 0.35867 0.36414 0.38325 0.39112 0.41391 0.41752 0.41970 0.42127 0.44942 0.45099 0.45717 0.45845 0.45934 0.46248 0.46493 0.48336 0.52423 0.59984 0.89480 0.96291 1.01183 1.70386 RFO step: Lambda=-9.00150126D-08. 1 2 3 0.00158519 0.00000126 0.00000000 0.00000047 0.00000011 0.00000011 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 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 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 3.56186 3.06580 3.04852 3.55797 2.79302 2.77226 2.67004 2.43479 2.43711 2.81374 2.64568 2.65455 2.87753 2.09594 2.08999 2.09958 2.09437 2.66540 2.06710 2.67308 2.06862 2.66917 2.66511 2.06696 2.06566 2.67809 2.67614 2.67446 2.06733 2.66216 2.06767 2.66706 2.07103 2.67768 2.07002 2.06903 1.88506 1.86525 1.74555 2.13240 1.90855 1.88751 1.99243 2.04247 2.17085 2.05571 2.05662 2.05927 2.05179 2.17170 1.90239 1.92536 1.87179 1.93015 1.92786 1.90548 1.88778 1.92146 1.92774 1.90243 1.92284 1.90147 2.02165 2.14117 2.12036 2.05539 2.09969 2.12800 2.07024 2.07376 2.13918 2.10055 2.08900 2.09363 2.07785 2.08011 2.12521 2.16554 2.01472 2.10292 2.07958 2.12102 2.08258 2.08717 2.08601 2.10999 2.10940 2.07854 2.09525 2.10518 2.07908 2.09893 2.08212 2.10051 2.10056 0.09381 -2.22985 2.08838 -1.50604 1.66557 0.47050 -2.64108 2.82950 -0.28207 -2.20330 -0.08089 1.99247 3.13955 1.06255 -1.03807 0.02938 -3.10956 3.11776 -0.02749 -0.02599 3.11194 -3.10527 0.03156 0.00406 3.14089 3.11403 -0.01232 0.00457 -3.12178 1.33397 -2.86020 -0.77464 -0.78554 1.30348 -2.89415 -2.89693 -0.80792 1.27764 3.12616 -0.01162 -0.01073 3.13467 -0.00609 3.14014 3.11999 -0.01696 -3.12745 0.00774 0.01033 -3.13767 -0.00099 -3.13600 3.13596 0.00094 3.14112 -0.00169 -0.00325 3.13712 -3.13947 0.00846 0.00467 -3.13058 -0.00020 -3.14148 -3.14060 0.00130 -0.00265 3.14072 3.13251 -0.00731 0.00218 -3.14153 -3.13972 -0.00024 -0.00074 -3.14022 3.13905 -0.00043 -0.00008 0.00004 0.00016 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00009 0.00022 -0.00003 0.00005 0.00000 0.00003 -0.00006 -0.00003 -0.00012 -0.00002 -0.00001 -0.00017 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00006 -0.00004 0.00001 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 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0.00011 0.00010 0.00014 0.00003 0.00003 0.00009 0.00009 -0.00002 -0.00002 -0.00006 -0.00006 0.00006 0.00002 0.00005 0.00002 -0.00006 -0.00003 -0.00006 -0.00002 -0.00015 0.00002 0.00010 -0.00002 -0.00002 0.00005 0.00001 -0.00004 0.00000 -0.00003 -0.00003 0.00002 0.00008 0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00021 0.00031 0.00014 -0.00009 -0.00008 0.00003 0.00018 -0.00002 -0.00002 0.00003 0.00008 -0.00004 -0.00003 0.00002 0.00005 -0.00009 -0.00002 0.00011 -0.00007 0.00001 -0.00006 0.00001 0.00015 -0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00008 0.00006 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00079 -0.00079 -0.00076 -0.00061 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-0.00001 -0.00002 -0.00013 -0.00014 0.00007 0.00013 0.00004 0.00010 -0.00007 -0.00013 -0.00006 -0.00012 3.56158 3.06591 3.04884 3.55792 2.79305 2.77231 2.67008 2.43469 2.43709 2.81359 2.64564 2.65457 2.87744 2.09595 2.08998 2.09957 2.09435 2.66546 2.06710 2.67308 2.06862 2.66918 2.66508 2.06696 2.06567 2.67804 2.67609 2.67447 2.06730 2.66219 2.06769 2.66706 2.07103 2.67766 2.07002 2.06903 1.88498 1.86527 1.74559 2.13255 1.90854 1.88737 1.99249 2.04264 2.17084 2.05573 2.05662 2.05938 2.05165 2.17172 1.90212 1.92540 1.87196 1.93011 1.92806 1.90539 1.88761 1.92145 1.92783 1.90257 1.92277 1.90149 2.02167 2.14126 2.12025 2.05537 2.09965 2.12807 2.07032 2.07376 2.13910 2.10053 2.08901 2.09363 2.07791 2.08006 2.12520 2.16559 2.01459 2.10299 2.07954 2.12102 2.08262 2.08713 2.08599 2.11005 2.10939 2.07855 2.09525 2.10517 2.07909 2.09893 2.08214 2.10049 2.10055 0.09382 -2.22998 2.08838 -1.50604 1.66573 0.47042 -2.64099 2.82950 -0.28192 -2.20336 -0.08114 1.99223 3.14097 1.06391 -1.03678 0.02878 -3.11025 3.11652 -0.02888 -0.02726 3.11052 -3.10504 0.03133 0.00412 3.14049 3.11388 -0.01240 0.00459 -3.12168 1.33428 -2.85992 -0.77430 -0.78507 1.30392 -2.89365 -2.89646 -0.80747 1.27815 3.12587 -0.01177 -0.01057 3.13498 -0.00610 3.14034 3.11991 -0.01684 -3.12714 0.00794 0.01049 -3.13761 -0.00106 -3.13597 3.13567 0.00076 3.14093 -0.00202 -0.00335 3.13688 -3.13929 0.00876 0.00477 -3.13037 -0.00018 -3.14145 -3.14044 0.00148 -0.00267 3.14069 3.13238 -0.00745 0.00225 -3.14140 -3.13968 -0.00014 -0.00081 -3.14035 3.13899 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000018 0.006555 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253049e-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 1 1 1 1 2 3 3 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 4 5 9 10 11 17 8 8 14 12 13 11 23 24 25 26 14 27 15 28 16 16 29 30 18 19 20 31 21 32 22 33 22 34 35 1.8849 1.6224 1.6132 1.8828 1.478 1.467 1.4129 1.2884 1.2897 1.489 1.4 1.4047 1.5227 1.1091 1.106 1.111 1.1083 1.4105 1.0939 1.4145 1.0947 1.4125 1.4103 1.0938 1.0931 1.4172 1.4161 1.4153 1.094 1.4088 1.0942 1.4113 1.0959 1.417 1.0954 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 2 2 2 4 4 5 1 11 6 6 7 1 1 12 2 2 2 11 11 23 3 3 3 10 10 25 9 9 14 9 9 15 8 8 12 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 4 5 9 5 9 9 10 17 7 14 14 12 13 13 11 23 24 23 24 24 10 25 26 25 26 26 14 27 27 15 28 28 12 16 16 16 29 29 15 30 30 18 19 19 20 31 31 21 32 32 22 33 33 22 34 34 21 35 35 108.0057 106.8709 100.0126 122.1778 109.3519 108.1464 114.1581 117.0247 124.3804 117.7837 117.8357 117.9874 117.559 124.4291 108.9989 110.3152 107.2454 110.5896 110.4582 109.176 108.1618 110.0916 110.4511 109.0015 110.1706 108.9463 115.8322 122.6798 121.4874 117.7649 120.3036 121.9255 118.6163 118.8176 122.5657 120.3525 119.6906 119.9563 119.0519 119.1813 121.7658 124.0764 115.4351 120.4884 119.1512 121.5255 119.3232 119.5861 119.5197 120.8933 120.8597 119.0914 120.049 120.6177 119.1224 120.2599 119.2965 120.3501 120.3533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 2 2 4 4 5 5 1 1 1 17 17 17 11 11 6 6 7 7 1 1 13 13 1 1 12 12 2 2 2 23 23 23 24 24 24 9 9 27 27 9 9 28 28 8 8 12 12 13 13 29 29 3 3 19 19 3 3 18 18 17 17 31 31 17 17 32 32 18 18 33 33 19 19 34 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 9 9 9 9 9 9 10 10 10 11 11 11 17 17 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 10 10 12 13 12 13 12 13 11 23 24 10 25 26 18 19 12 16 12 16 14 27 14 27 15 28 15 28 3 25 26 3 25 26 3 25 26 8 16 8 16 16 29 16 29 15 30 15 30 14 30 14 30 20 31 20 31 21 32 21 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 5.3748 -127.761 119.6555 -86.2895 95.4303 26.9576 -151.3226 162.1185 -16.1617 -126.24 -4.6344 114.16 179.8828 60.8795 -59.4773 1.6833 -178.1645 178.6347 -1.5753 -1.4889 178.3011 -177.9188 1.8084 0.2327 179.9598 178.4209 -0.7058 0.2621 -178.8646 76.4309 -163.8774 -44.3837 -45.0078 74.6839 -165.8224 -165.9819 -46.2902 73.2035 179.116 -0.6657 -0.6147 179.6036 -0.3491 179.9167 178.7625 -0.9717 -179.1895 0.4435 0.5918 -179.7752 -0.0565 -179.6796 179.677 0.0539 179.9731 -0.0967 -0.1864 179.7438 -179.8785 0.4848 0.2678 -179.3689 -0.0112 -179.9937 -179.943 0.0745 -0.152 179.9499 179.4795 -0.4186 0.125 -179.9964 -179.8926 -0.014 -0.0427 -179.9213 179.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2178999999998 AuxInfo=1/0/N:22,20,21,15,16,18,19,13,11,10,12,14,17,9,8,6,7,4,5,3,2,1/E:(2,3)(6,7)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:35SOOO1O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;s6s7;s1;s2;s3s10;s9;s9;s8s12;s13;s14s15;s3;s17;s17;s18;s19;s20s21;s10;s10;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.689755 0.000000 4.668072 3.302108 0.000000 1.437187 2.505276 4.559908 0.000000 1.436489 2.508778 5.601285 2.503662 0.000000 6.271510 6.666224 8.217425 6.470695 7.297858 0.000000 5.267282 5.625600 6.705277 5.062057 6.535977 2.165735 0.000000 5.202534 5.617436 7.153980 5.302686 6.324223 1.219142 1.217433 0.000000 1.727812 2.590112 5.483896 2.622760 2.599296 4.716388 4.131487 3.765968 0.000000 2.678473 1.442875 2.335508 2.903590 3.339807 7.790640 6.480649 6.683499 3.920202 0.000000 3.942445 2.348061 1.457807 4.255732 4.642506 8.089712 6.850036 7.062389 4.800362 1.527744 0.000000 2.711309 3.332172 5.549926 3.013758 3.864699 3.573557 2.738094 2.493417 1.395369 4.491102 5.188683 0.000000 2.706103 3.422090 6.507796 3.857798 2.935325 4.937118 4.947452 4.263981 1.401247 4.843634 5.612822 2.428394 0.000000 4.006993 4.528326 6.627829 4.399533 4.994700 2.308067 2.309621 1.480927 2.408933 5.755815 6.270709 1.403572 2.783072 0.000000 4.011299 4.601295 7.448242 5.018608 4.326119 4.121535 4.725384 3.768431 2.428146 6.037928 6.628431 2.814540 1.399370 2.417007 0.000000 4.530798 5.063585 7.507017 5.244764 5.192168 2.727847 3.573466 2.491123 2.803133 6.432915 6.923089 2.447613 2.420465 1.406452 1.394926 0.000000 5.924651 4.477469 1.379139 5.856370 6.881122 8.711146 7.258171 7.739131 6.538859 3.648462 2.433747 6.464672 7.499081 7.378080 8.298641 8.249388 0.000000 6.611430 5.009788 2.468708 6.801418 7.450143 9.131536 7.939279 8.270239 7.078861 4.357582 2.880845 7.087942 7.839913 7.861840 8.546337 8.560713 1.398839 0.000000 6.758608 5.500805 2.319561 6.422165 7.827774 9.084455 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74092 1.22755 0.97501 1.00597 1.17100 0.32323 1.79841 1.80078 1.80036 0.20883 0.20752 0.20749 0.72870 0.76058 0.75566 0.49441 0.34413 0.31055 1.13243 0.85926 0.94062 0.95221 0.94604 1.30016 1.17265 0.21706 0.50598 0.44712 1.13231 0.85934 0.94489 0.89771 1.17117 1.11978 1.15608 0.34835 0.29065 0.35754 1.13252 0.85903 0.95878 1.02318 1.21028 1.22835 0.97646 0.44575 0.44359 0.25594 1.13253 0.85901 0.96080 1.01085 1.20803 0.99730 1.20975 0.43598 0.27499 0.42694 1.13261 0.85891 0.98356 0.90819 1.00720 1.19283 1.14704 0.28332 0.32898 0.32975 1.13261 0.85891 0.98441 0.90697 1.06541 1.32006 0.96097 0.31488 0.40221 0.21664 1.15948 0.83052 0.90106 0.55655 0.98131 1.02471 0.98168 0.19777 0.19445 0.13663 1.17420 0.81388 0.75002 0.53046 0.86596 0.91001 0.90768 0.10067 -0.05238 0.03218 1.17439 0.81414 0.74918 0.64055 0.72135 0.96829 0.91021 -0.00138 0.16179 0.13475 1.17439 0.81412 0.75103 0.62292 0.91380 0.84604 0.83892 0.11869 0.10738 0.08976 1.17435 0.81396 0.75338 0.59002 0.81498 0.89624 0.90949 0.16092 0.06422 0.19273 1.17440 0.81400 0.75905 0.56084 0.79949 0.95571 0.85222 0.10441 0.18368 0.03536 1.17437 0.81394 0.77017 0.34410 0.88417 0.79854 0.90403 0.03613 -0.02073 -0.09264 1.17438 0.81411 0.75795 0.52032 0.82600 0.90220 0.89574 0.15016 -0.04690 0.16104 1.17440 0.81402 0.76011 0.56741 0.81641 0.93348 0.86250 0.17979 0.12127 0.12559 1.17443 0.81403 0.78107 0.26870 0.79067 0.80757 0.95380 0.07981 0.03961 -0.07916 1.17427 0.81417 0.74745 0.50370 0.86733 0.88551 0.90866 0.15693 0.17442 0.13646 1.17433 0.81410 0.75130 0.53423 0.86074 0.85813 0.92219 0.16195 0.12922 0.17811 1.17439 0.81410 0.75529 0.52116 0.83781 0.84610 0.93317 0.13960 0.08450 0.11507 1.17440 0.81415 0.75806 0.50163 0.83688 0.85578 0.92432 0.11113 0.14763 0.06989 1.17436 0.81418 0.75286 0.51400 0.85980 0.86869 0.90252 0.20104 0.18305 -0.00975 0.50081 0.22222 0.51536 0.25529 0.51584 0.26189 0.50885 0.24880 0.49546 0.18172 0.50457 0.20589 0.51279 0.23005 0.50369 0.20097 0.52108 0.22787 0.51444 0.22722 0.51892 0.25401 0.51866 0.24972 0.51950 0.24821 0.1596 1.2115 4.7010 4.8573 -123.1305 -152.8060 -128.7755 -8.1777 -10.2008 6.1591 11.7735 -17.9020 6.1285 -8.1777 -10.2008 6.1591 -26.2973 -80.6496 10.9094 91.4767 -4.8767 61.8707 -5.5158 -29.3774 1.7536 -6.6954 -9562.1034 -3422.2720 -966.1599 33.1212 417.0623 428.6538 43.0753 363.7500 72.8370 -2167.0847 -1551.1681 -672.4359 98.9232 100.0787 100.9031 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 0 310.2178999999998 AuxInfo=1/0/N:22,20,21,15,16,18,19,13,11,10,12,14,17,9,8,6,7,4,5,3,2,1/E:(2,3)(6,7)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:35SOOO1O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;s6s7;s1;s2;s3s10;s9;s9;s8s12;s13;s14s15;s3;s17;s17;s18;s19;s20s21;s10;s10;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.884856 0.000000 3.956474 3.006533 0.000000 1.622353 2.841686 3.912978 0.000000 1.613208 2.814254 5.449866 2.832319 0.000000 6.457961 6.994488 5.916890 6.642931 7.566162 0.000000 5.385694 5.884333 4.344912 5.113735 6.781821 2.280332 0.000000 5.315321 5.878394 4.810633 5.397348 6.535285 1.288433 1.289665 0.000000 1.882798 2.886458 4.027211 2.863796 2.835367 4.761384 4.165067 3.750073 0.000000 2.831502 1.478002 2.421450 3.000583 3.937116 7.539384 6.062064 6.351485 3.958116 0.000000 3.936217 2.443057 1.467019 4.099662 5.188981 7.190388 5.735526 6.087580 4.498108 1.522721 0.000000 2.824720 3.591567 3.570077 3.157262 4.091570 3.646931 2.768592 2.493619 1.400036 4.274065 4.471780 0.000000 2.822324 3.689945 5.169788 4.082341 3.073386 5.025665 5.038565 4.299893 1.404730 4.996036 5.517010 2.481375 0.000000 4.122387 4.798034 4.480234 4.536263 5.193700 2.380250 2.381924 1.488969 2.381265 5.540810 5.516346 1.410467 2.811034 0.000000 4.140369 4.883545 5.820359 5.227491 4.471998 4.182163 4.813646 3.789815 2.413602 6.114543 6.384393 2.856891 1.414534 2.432837 0.000000 4.664002 5.352725 5.534134 5.420972 5.373057 2.772306 3.652061 2.497916 2.781708 6.353660 6.391649 2.475718 2.450724 1.412464 1.410314 0.000000 5.267901 4.287021 1.412927 5.237078 6.756141 5.788559 4.347835 4.866780 5.013758 3.740993 2.456043 4.322980 6.040929 4.878012 6.428138 5.918891 0.000000 6.307509 5.008497 2.499727 6.408478 7.685496 6.867140 5.639351 6.075812 6.140945 4.379412 2.876853 5.592444 7.037997 6.076449 7.407085 6.972968 1.417187 0.000000 5.791314 5.205269 2.391774 5.610102 7.344352 4.833865 3.340642 4.016161 5.199293 4.806366 3.729355 4.178538 6.226641 4.434929 6.374607 5.579220 1.416150 2.459757 0.000000 7.588591 6.366009 3.766985 7.663254 8.988191 7.101253 6.063498 6.510797 7.218030 5.788261 4.291282 6.520715 8.047764 6.765034 8.221488 7.624825 2.442417 1.415263 2.825133 0.000000 7.163749 6.516214 3.694003 7.009971 8.695340 5.177864 4.033937 4.663469 6.437797 6.111142 4.896216 5.363662 7.349836 5.348824 7.308540 6.382495 2.441325 2.830732 1.408757 2.440669 0.000000 7.969099 7.023233 4.239806 7.932759 9.445866 6.355526 5.398384 5.911657 7.356315 6.533790 5.132222 6.435217 8.195063 6.461626 8.186250 7.371498 2.829652 2.458452 2.454734 1.411349 1.416969 0.000000 2.722866 2.133756 2.567424 2.280831 3.978813 7.413025 5.715908 6.160795 3.962252 1.109123 2.176396 4.109685 5.176040 5.457774 6.296147 6.422892 3.935600 4.795380 4.781037 6.155441 6.140322 6.735399 0.000000 3.493225 2.092104 3.379379 3.690790 4.249683 8.628985 7.165351 7.448555 4.850561 1.105976 2.172355 5.316745 5.766934 6.591697 6.962014 7.327626 4.589941 4.992902 5.761372 6.402487 7.009696 7.293294 1.805321 0.000000 4.846572 3.387245 2.122830 4.776291 6.066821 8.031876 6.430561 6.928511 5.549194 2.157497 1.111048 5.447738 6.611204 6.492498 7.483234 7.438267 2.756487 2.850084 4.064384 4.196238 5.090724 5.154643 2.603613 2.414647 0.000000 4.304488 2.578838 2.125240 4.822861 5.380929 7.327398 6.169298 6.333436 4.670898 2.170444 1.108291 4.780554 5.457670 5.674071 6.250251 6.352959 2.750681 2.812499 4.080750 4.167449 5.100200 5.145686 3.085683 2.604554 1.806195 0.000000 2.968679 3.611887 2.995678 2.768632 4.454900 3.998843 2.455950 2.720828 2.193270 3.909624 4.046492 1.093865 3.475527 2.190357 3.950751 3.467985 3.785643 5.152530 3.589980 6.100312 4.860323 5.991320 3.538042 4.987740 4.891595 4.579478 0.000000 2.919437 3.751572 5.782875 4.370781 2.588172 6.102226 6.103258 5.393955 2.173332 5.173946 5.877708 3.458917 1.094669 3.905146 2.199294 3.453694 6.754112 7.659510 7.099421 8.743302 8.256073 9.019121 5.440572 5.770684 6.954969 5.747657 4.362440 0.000000 4.997027 5.688816 6.803742 6.187968 5.056077 4.839263 5.781924 4.669454 3.409660 7.002126 7.282444 3.950681 2.174856 3.427110 1.093791 2.173917 7.369671 8.259782 7.337200 9.028940 8.196243 9.008129 7.257625 7.779829 8.390496 7.042546 5.044541 2.535323 0.000000 5.756657 6.392603 6.350051 6.468304 6.433744 2.419180 3.966018 2.686090 3.874353 7.363190 7.283276 3.450770 3.451891 2.166914 2.192491 1.093100 6.550091 7.542648 6.055065 8.027242 6.658053 7.635314 7.442008 8.349578 8.307041 7.196740 4.351091 4.376362 2.532015 0.000000 6.315578 4.781466 2.791014 6.520398 7.568572 7.711858 6.500438 6.873241 6.388008 4.077085 2.571381 6.062392 7.235669 6.680674 7.743794 7.495385 2.196937 1.093983 3.459259 2.171695 3.924564 3.441533 4.668822 4.476735 2.371602 2.301630 5.672318 7.718700 8.554623 8.139141 0.000000 5.331077 5.107110 2.582508 5.009634 6.907796 4.155114 2.358819 3.209253 4.644998 4.820899 4.044586 3.468135 5.742231 3.725216 5.874368 5.000295 2.174771 3.446047 1.094166 3.919222 2.182806 3.450570 4.604234 5.857722 4.502771 4.537025 2.779347 6.675812 6.887639 5.502447 4.359852 0.000000 8.434849 7.068666 4.662443 8.574956 9.768181 8.077841 7.141922 7.542357 8.128981 6.462767 4.940387 7.517568 8.894227 7.757604 9.073327 8.538636 3.432353 2.170786 3.921059 1.095943 3.436942 2.177624 6.924562 6.944797 4.719229 4.678681 7.136004 9.528431 9.825384 8.917245 2.483881 5.015119 0.000000 7.743435 7.307198 4.555966 7.512033 9.282663 4.814000 3.806742 4.484049 6.861753 6.970904 5.856170 5.657220 7.742612 5.441382 7.553564 6.472974 3.429933 3.926103 2.164844 3.436957 1.095406 2.184502 6.899152 7.919463 6.087340 6.105567 5.166892 8.718874 8.424699 6.609989 5.019962 2.503728 4.348036 0.000000 9.035356 8.099236 5.334399 8.997825 10.506321 6.881158 6.115400 6.602974 8.344052 7.621752 6.204446 7.382381 9.127999 7.279798 9.013961 8.130407 3.924538 3.450120 3.446341 2.179971 2.185071 1.094885 7.824494 8.361839 6.181377 6.172034 6.966701 9.973176 9.789002 8.279416 4.342588 4.356449 2.513361 2.522248 0.000000 0.2995129 0.2028424 0.1369895 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 11363 LenP2D= 35405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1442.97850975157 -1443.15675009608 -0.178240344514 -1436.72828967495 6.428460421130 -1443.37670635300 -6.648416678041 -1442.34572126944 1.030985083551 -1443.65745209705 -1.311730827607 -1443.69537050022 -0.037918403172 -1443.71001936794 -0.014648867716 -1443.71113674418 -0.001117376237 -1443.71211858382 -0.000981839647 -1443.71225310954 -0.000134525717 -1443.71226956764 -0.000016458104 -1443.71228003942 -0.000010471778 -1443.71228586176 -0.000005822339 -1443.71229241662 -0.000006554855 -1443.71229141494 0.000001001671 -1443.71229140482 0.000000010126 -1443.71229168514 -0.000000280327 -1443.71229171095 -0.000000025808 -1443.71229180481 -0.000000093858 -1443.71229181170 -0.000000006894 -1443.71229181198 -0.000000000275 -1443.71229181201 -0.000000000032 -1443.71229181201 0.000000000000 -1443.71229181 24 1.440397365763e+03 -7.137663955697e+03 2.379698580452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.27723883e-02 4.76652920e-01 1.84952953e+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 16 8 8 8 8 8 8 7 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 0.017931700 -0.078148135 0.078118663 0.025608983 -0.024900203 0.040890501 -0.007505585 0.005485902 -0.004056857 0.008199499 -0.045992654 -0.193682939 -0.042752134 0.184452941 0.055795734 -0.058355966 -0.055449379 0.052304847 0.048007644 -0.024122167 -0.081332960 0.008899802 0.063499716 0.022207576 -0.036336869 -0.037445264 0.031270489 0.010935704 0.009366247 -0.004915326 0.001016155 -0.002142535 -0.010506256 0.006756928 -0.011829941 -0.014798075 0.003298512 0.017324750 0.006316028 0.001186154 0.017197297 0.006527535 -0.003464943 0.003588417 0.005777336 -0.006790868 -0.014153144 0.002610043 -0.000673117 -0.002760485 -0.012254495 -0.000550875 0.001596153 0.002905249 0.000836955 -0.000287820 0.001692557 0.004391315 -0.001035910 0.009996980 0.004539484 -0.007959917 -0.008008359 0.007337676 -0.007618984 0.000707928 0.004444620 0.001988784 0.005677676 0.002649676 0.000635989 -0.002533401 0.000061893 0.003545739 0.003899281 -0.001583364 0.004222488 0.001313497 -0.002339701 0.001603150 0.003897775 0.000703003 -0.002079414 -0.002391755 -0.000314016 0.000640253 0.000841661 0.001943070 0.001071676 -0.002282705 -0.002390683 0.004764799 0.005199516 -0.002513536 0.001569496 -0.003162359 0.001733048 -0.000513488 0.003606773 0.001052627 -0.002269801 -0.002860296 0.004037210 -0.003844554 0.001228136 0.193682939 0.034347577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1443.81219677835 -1443.81232415169 -0.000127373342 -1443.81231985719 0.000004294498 -1443.81232496985 -0.000005112661 -1443.81218869337 0.000136276484 -1443.81218776256 0.000000930807 -1443.81218852415 -0.000000761585 -1443.81218824283 0.000000281313 -1443.81218986576 -0.000001622922 -1443.81218995700 -0.000000091243 -1443.81218996177 -0.000000004774 -1443.81218996193 -0.000000000161 -1443.81218996209 -0.000000000159 -1443.81218996211 -0.000000000020 -1443.81218996 14 1.437978636193e+03 -7.254565009318e+03 2.440301352254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.330069 -18.824676 -18.824656 -18.815376 -18.803529 -18.801919 -18.800204 -14.235293 -10.008648 -9.999403 -9.976728 -9.974092 -9.973125 -9.970902 -9.970198 -9.969621 -9.967347 -9.912490 -9.911926 -9.909100 -9.904087 -9.903803 -7.921030 -5.940974 -5.939124 -5.938244 -1.134669 -1.015707 -0.979789 -0.977764 -0.931689 -0.917817 -0.855241 -0.779088 -0.777237 -0.751876 -0.717880 -0.682307 -0.679295 -0.671896 -0.655833 -0.601706 -0.586144 -0.562940 -0.549315 -0.536738 -0.530190 -0.498045 -0.494099 -0.491460 -0.488399 -0.484999 -0.465335 -0.454642 -0.446339 -0.442449 -0.430957 -0.427888 -0.422100 -0.406118 -0.396041 -0.389007 -0.387974 -0.383780 -0.377313 -0.373733 -0.350441 -0.334258 -0.326796 -0.318153 -0.298550 -0.295994 -0.290459 -0.289190 -0.287291 -0.283607 -0.281389 -0.276886 -0.274394 -0.271717 -0.261945 -0.254710 -0.230156 -0.200183 -0.162879 -0.140553 -0.110083 -0.082263 -0.055140 -0.041575 -0.030143 -0.027925 -0.007116 0.037817 0.040298 0.050727 0.066689 0.082209 0.089608 0.091888 0.098060 0.100754 0.109375 0.119312 0.121852 0.128573 0.133347 0.143265 0.153551 0.158792 0.164874 0.168099 0.176070 0.181523 0.190293 0.190781 0.201902 0.212353 0.213770 0.221288 0.237948 0.253374 0.255707 0.262552 0.268108 0.277374 0.281130 0.286105 0.290339 0.297548 0.301043 0.303671 0.314338 0.324556 0.326433 0.334456 0.344232 0.346559 0.350666 0.355383 0.361166 0.365223 0.366710 0.371303 0.374036 0.383721 0.395100 0.398071 0.414379 0.419764 0.424145 0.427844 0.436292 0.445592 0.450525 0.460755 0.471595 0.476649 0.487318 0.495433 0.507197 0.517067 0.523525 0.542337 0.556718 0.561093 0.570250 0.581732 0.600838 0.607430 0.614527 0.618793 0.630396 0.634889 0.646071 0.649298 0.662282 0.678054 0.689981 0.705979 0.708949 0.721863 0.739000 0.758477 0.769366 0.775807 0.796379 0.799897 0.808912 0.823529 0.861283 0.871199 0.880733 0.895833 0.906842 0.912808 0.934480 0.944051 0.955279 0.962325 0.966811 0.980522 1.001402 1.015224 1.029490 1.061325 1.070413 1.084572 1.104405 1.120164 1.130535 1.138041 1.189938 1.216803 1.226055 1.289531 1.292564 1.312001 1.350740 1.358661 1.392833 1.423832 1.455834 1.497825 1.544292 1.669721 1.733858 1.803866 5.027836 5.060394 5.121164 7.344290 22.211782 22.276387 22.466101 22.495714 22.505525 22.532339 22.555858 22.588416 22.592546 22.630994 22.641207 22.677418 22.722660 22.774147 31.321621 41.375459 41.404323 41.427613 41.469683 41.533770 41.558220 191.581305 121.098167 29.116254 29.116961 29.118644 29.118472 29.116161 29.118039 22.046731 15.954510 15.952926 15.953054 15.954575 15.958132 15.957520 15.954391 15.957101 15.955587 15.956034 15.955000 15.956141 15.956153 15.954143 18.407340 17.469014 17.475909 17.477271 2.501843 2.579100 2.819798 2.513881 2.678782 2.868357 1.590918 1.835869 1.593698 1.751788 1.739057 1.892013 1.836453 2.020352 1.996163 1.686655 1.684952 2.166029 1.591225 1.574943 1.828474 1.516197 1.631467 1.665894 1.767481 1.763429 2.026701 2.270774 1.339157 1.257913 1.425986 2.296973 1.493410 1.375618 1.460552 1.399023 1.264588 1.444340 1.384304 1.441661 1.659680 1.518897 1.551446 1.554667 1.485334 1.864576 1.531266 2.196232 2.174960 1.926525 2.004333 2.188020 2.244233 2.362437 2.586905 2.321634 1.135542 1.652583 2.424786 3.247747 2.106676 1.859772 2.743391 1.385995 1.591523 2.891664 2.910506 2.173746 2.840191 1.954830 1.927735 1.465310 1.615828 1.458874 1.537489 1.567952 1.676376 1.423467 1.559639 1.721529 1.280962 1.345593 1.401233 1.448529 1.988041 1.917028 1.763635 1.830578 2.319449 1.762386 1.654888 1.247181 1.186369 1.406450 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0.14218 1.17439 0.81417 0.74847 0.60588 0.91374 0.73394 0.94838 0.11017 0.01436 0.17085 1.17436 0.81394 0.75856 0.57704 0.82808 0.89408 0.89657 0.17099 0.00977 0.19208 1.17442 0.81403 0.76043 0.56379 0.79491 0.96761 0.84070 0.12385 0.13221 0.06906 1.17441 0.81396 0.77095 0.35610 0.87273 0.81263 0.88406 0.05953 -0.10800 -0.04701 1.17441 0.81414 0.75854 0.53233 0.82622 0.90100 0.87846 0.19762 -0.08991 0.17466 1.17440 0.81404 0.76000 0.56635 0.79642 0.96915 0.84143 0.16030 0.14242 0.12449 1.17448 0.81402 0.77732 0.29430 0.86068 0.82112 0.84528 0.01338 -0.10016 0.12234 1.17432 0.81418 0.74769 0.51851 0.87311 0.93524 0.82912 0.10996 0.11383 0.23455 1.17434 0.81406 0.75077 0.56214 0.90845 0.89623 0.82433 0.19341 0.03161 0.22604 1.17442 0.81412 0.75489 0.53574 0.89052 0.90654 0.80284 0.16841 -0.03298 0.21163 1.17443 0.81415 0.75766 0.52035 0.87295 0.93137 0.79510 0.04397 0.11757 0.18318 1.17439 0.81420 0.75285 0.52959 0.87895 0.92410 0.80806 0.08843 0.10676 0.18053 0.49963 0.23105 0.51051 0.26310 0.50972 0.28116 0.51036 0.26143 0.49559 0.17434 0.50412 0.19658 0.51148 0.23098 0.50467 0.19890 0.51720 0.23933 0.50960 0.22007 0.51604 0.25957 0.51510 0.24668 0.51555 0.25457 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 S O O O O O O N 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 0.995987 -0.386859 -0.288236 -0.502321 -0.487995 -0.189380 -0.199665 0.027948 -0.016417 -0.329667 -0.234330 -0.315462 -0.241002 0.410634 -0.167475 -0.349016 0.377229 -0.350507 -0.381393 -0.226143 -0.210741 -0.257869 0.269318 0.226390 0.209121 0.228211 0.330075 0.299295 0.257538 0.296431 0.243474 0.270327 0.224387 0.238227 0.229886 0.00000 3.72903874e-01 6.50307213e-02 1.54554697e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9478 0.1653 3.9284 4.0445 -115.5742 -152.5845 -136.6788 11.4008 -7.8359 -0.4477 19.3716 -17.6386 -1.7329 11.4008 -7.8359 -0.4477 -26.4315 -122.6893 6.8360 85.8897 -33.0677 56.3478 -38.4065 -35.1042 -2.8842 -9.2409 -4974.9548 -4626.3934 -773.2908 556.7123 176.3131 617.0380 25.6223 66.4704 86.8776 -1563.7833 -925.0384 -881.3201 -3.7138 10.7988 198.8954 0 -1443.81219 9.789E-9 2.831E-5 14.4022948,-13.1138939,-1.2884009,8.4762192,-5.8258205,-0.3328281 C01 [X(C14H13N1O6S1)] 0.3729039 0.0650307 1.545547 @ 0.000145251 -0.000089096 0.000025595 -0.000056248 -0.000023039 -0.000039270 -0.000006274 -0.000008185 -0.000009670 0.000023630 -0.000012694 -0.000029356 -0.000086815 0.000112512 0.000078708 0.000020334 0.000056488 -0.000025965 -0.000024216 0.000002893 0.000012351 -0.000027180 -0.000022123 0.000017624 0.000006663 -0.000012762 -0.000028279 0.000014705 0.000005055 0.000026128 -0.000012006 0.000018391 0.000010994 0.000020805 0.000047845 0.000031335 -0.000008242 0.000003816 0.000010803 0.000005290 -0.000051957 -0.000019156 0.000007179 0.000001340 0.000001759 -0.000002655 0.000024677 -0.000004190 0.000027284 -0.000027699 0.000002403 -0.000015600 0.000003479 0.000003277 -0.000011478 0.000012240 0.000001319 -0.000000650 -0.000013761 -0.000004313 0.000005991 -0.000008505 0.000004465 -0.000008863 -0.000000148 -0.000011905 0.000009105 0.000001634 -0.000004257 0.000004974 -0.000002110 -0.000014317 0.000002415 -0.000010397 0.000003850 0.000002756 0.000004521 -0.000000904 -0.000011146 -0.000008351 -0.000007481 0.000007226 0.000007742 -0.000000629 -0.000005341 0.000003909 -0.000004859 -0.000001286 0.000000861 -0.000000305 0.000000267 -0.000009985 -0.000009199 -0.000007431 0.000011348 -0.000008172 -0.000004354 -0.000010801 -0.000003401 -0.000004839 -0.000001377 -0.000003568 -0.000009256 -0.000005762 -0.000001415 310.2178999999998 AuxInfo=1/0/N:22,20,21,15,16,18,19,13,11,10,12,14,17,9,8,6,7,4,5,3,2,1/E:(2,3)(6,7)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:35SOOO1O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;s6s7;s1;s2;s3s10;s9;s9;s8s12;s13;s14s15;s3;s17;s17;s18;s19;s20s21;s10;s10;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292315 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H13NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2178999999998 0 1 AuxInfo=1/0/N:22,20,21,15,16,18,19,13,11,10,12,14,17,9,8,6,7,4,5,3,2,1/E:(2,3)(6,7)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:35SOOO1O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;s6s7;s1;s2;s3s10;s9;s9;s8s12;s13;s14s15;s3;s17;s17;s18;s19;s20s21;s10;s10;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1478.inp" -scrdir="/scratch/" chk=000292315-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 000292315 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 32 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 (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| 0.000200 0.000061 0.094965 0.028784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.319097e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.4728570078 254 592 254 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2178999999998 AuxInfo=1/0/N:22,20,21,15,16,18,19,13,11,10,12,14,17,9,8,6,7,4,5,3,2,1/E:(2,3)(6,7)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:35SOOO1O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;s6s7;s1;s2;s3s10;s9;s9;s8s12;s13;s14s15;s3;s17;s17;s18;s19;s20s21;s10;s10;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.884857 0.000000 3.956473 3.006532 0.000000 1.622352 2.841687 3.912977 0.000000 1.613208 2.814255 5.449866 2.832319 0.000000 6.457960 6.994488 5.916890 6.642930 7.566161 0.000000 5.385694 5.884333 4.344912 5.113735 6.781821 2.280332 0.000000 5.315321 5.878394 4.810633 5.397348 6.535286 1.288433 1.289665 0.000000 1.882798 2.886458 4.027211 2.863796 2.835367 4.761383 4.165067 3.750073 0.000000 2.831501 1.478002 2.421450 3.000583 3.937116 7.539384 6.062064 6.351485 3.958115 0.000000 3.936216 2.443056 1.467019 4.099661 5.188981 7.190388 5.735526 6.087580 4.498107 1.522721 0.000000 2.824720 3.591567 3.570077 3.157262 4.091571 3.646930 2.768591 2.493620 1.400035 4.274065 4.471780 0.000000 2.822324 3.689945 5.169788 4.082341 3.073386 5.025664 5.038565 4.299893 1.404730 4.996036 5.517010 2.481375 0.000000 4.122386 4.798034 4.480233 4.536262 5.193700 2.380250 2.381924 1.488970 2.381264 5.540809 5.516345 1.410467 2.811033 0.000000 4.140369 4.883545 5.820359 5.227491 4.471998 4.182163 4.813646 3.789815 2.413601 6.114543 6.384393 2.856891 1.414534 2.432837 0.000000 4.664002 5.352725 5.534134 5.420971 5.373057 2.772306 3.652061 2.497917 2.781708 6.353660 6.391649 2.475718 2.450724 1.412464 1.410314 0.000000 5.267900 4.287020 1.412927 5.237078 6.756141 5.788560 4.347835 4.866780 5.013757 3.740993 2.456043 4.322980 6.040929 4.878011 6.428138 5.918892 0.000000 6.307509 5.008496 2.499728 6.408478 7.685496 6.867141 5.639351 6.075812 6.140944 4.379412 2.876854 5.592444 7.037997 6.076449 7.407085 6.972968 1.417187 0.000000 5.791314 5.205268 2.391774 5.610102 7.344352 4.833866 3.340643 4.016161 5.199293 4.806366 3.729355 4.178538 6.226642 4.434930 6.374607 5.579221 1.416150 2.459757 0.000000 7.588591 6.366009 3.766986 7.663255 8.988191 7.101254 6.063499 6.510797 7.218030 5.788261 4.291282 6.520715 8.047764 6.765034 8.221489 7.624825 2.442417 1.415263 2.825133 0.000000 7.163749 6.516214 3.694004 7.009971 8.695340 5.177864 4.033937 4.663469 6.437797 6.111142 4.896216 5.363662 7.349836 5.348824 7.308541 6.382496 2.441326 2.830733 1.408756 2.440670 0.000000 7.969098 7.023232 4.239806 7.932758 9.445865 6.355527 5.398384 5.911657 7.356314 6.533790 5.132222 6.435217 8.195063 6.461625 8.186250 7.371499 2.829652 2.458452 2.454733 1.411349 1.416970 0.000000 2.722866 2.133756 2.567424 2.280831 3.978813 7.413025 5.715908 6.160795 3.962252 1.109123 2.176396 4.109685 5.176040 5.457774 6.296147 6.422892 3.935599 4.795380 4.781037 6.155441 6.140322 6.735399 0.000000 3.493224 2.092104 3.379379 3.690790 4.249683 8.628985 7.165351 7.448555 4.850560 1.105976 2.172354 5.316745 5.766934 6.591696 6.962014 7.327625 4.589941 4.992902 5.761372 6.402488 7.009696 7.293294 1.805321 0.000000 4.846571 3.387244 2.122830 4.776291 6.066820 8.031876 6.430561 6.928511 5.549194 2.157497 1.111048 5.447739 6.611204 6.492497 7.483234 7.438267 2.756487 2.850084 4.064384 4.196239 5.090724 5.154643 2.603612 2.414646 0.000000 4.304488 2.578838 2.125240 4.822861 5.380929 7.327398 6.169298 6.333436 4.670898 2.170444 1.108291 4.780555 5.457671 5.674070 6.250251 6.352959 2.750681 2.812499 4.080750 4.167449 5.100200 5.145685 3.085684 2.604554 1.806195 0.000000 2.968678 3.611887 2.995677 2.768632 4.454900 3.998843 2.455950 2.720828 2.193270 3.909623 4.046492 1.093865 3.475527 2.190357 3.950751 3.467985 3.785642 5.152530 3.589981 6.100312 4.860323 5.991319 3.538041 4.987740 4.891595 4.579478 0.000000 2.919438 3.751573 5.782875 4.370781 2.588172 6.102226 6.103258 5.393956 2.173333 5.173946 5.877708 3.458918 1.094669 3.905146 2.199293 3.453693 6.754112 7.659510 7.099421 8.743303 8.256073 9.019121 5.440572 5.770684 6.954969 5.747658 4.362440 0.000000 4.997027 5.688816 6.803741 6.187967 5.056077 4.839262 5.781924 4.669454 3.409660 7.002126 7.282444 3.950681 2.174855 3.427110 1.093790 2.173917 7.369671 8.259782 7.337200 9.028940 8.196243 9.008128 7.257625 7.779829 8.390495 7.042545 5.044541 2.535323 0.000000 5.756657 6.392603 6.350050 6.468303 6.433743 2.419179 3.966018 2.686091 3.874352 7.363190 7.283276 3.450769 3.451891 2.166914 2.192491 1.093100 6.550092 7.542648 6.055065 8.027242 6.658053 7.635314 7.442008 8.349578 8.307041 7.196740 4.351091 4.376362 2.532015 0.000000 6.315578 4.781465 2.791014 6.520398 7.568571 7.711858 6.500439 6.873241 6.388007 4.077085 2.571381 6.062392 7.235669 6.680674 7.743794 7.495385 2.196937 1.093983 3.459259 2.171696 3.924565 3.441533 4.668822 4.476735 2.371602 2.301629 5.672317 7.718700 8.554623 8.139141 0.000000 5.331077 5.107110 2.582508 5.009635 6.907797 4.155115 2.358820 3.209253 4.644998 4.820899 4.044587 3.468135 5.742231 3.725217 5.874368 5.000295 2.174771 3.446047 1.094166 3.919222 2.182806 3.450570 4.604235 5.857722 4.502772 4.537025 2.779347 6.675812 6.887639 5.502447 4.359852 0.000000 8.434849 7.068666 4.662443 8.574956 9.768181 8.077841 7.141922 7.542357 8.128980 6.462768 4.940387 7.517568 8.894226 7.757603 9.073328 8.538636 3.432354 2.170785 3.921058 1.095943 3.436942 2.177623 6.924562 6.944797 4.719230 4.678680 7.136003 9.528431 9.825383 8.917245 2.483881 5.015119 0.000000 7.743435 7.307198 4.555966 7.512033 9.282662 4.814000 3.806742 4.484049 6.861752 6.970904 5.856170 5.657220 7.742612 5.441382 7.553564 6.472974 3.429933 3.926103 2.164844 3.436957 1.095406 2.184503 6.899153 7.919464 6.087340 6.105567 5.166892 8.718874 8.424698 6.609988 5.019963 2.503728 4.348036 0.000000 9.035356 8.099235 5.334400 8.997825 10.506320 6.881157 6.115400 6.602973 8.344051 7.621752 6.204446 7.382380 9.127999 7.279797 9.013961 8.130407 3.924538 3.450121 3.446341 2.179970 2.185070 1.094885 7.824494 8.361839 6.181378 6.172034 6.966701 9.973175 9.789001 8.279415 4.342588 4.356449 2.513361 2.522248 0.000000 C14H13NO6S 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 0 310.2178999999998 AuxInfo=1/0/N:22,20,21,15,16,18,19,13,11,10,12,14,17,9,8,6,7,4,5,3,2,1/E:(2,3)(6,7)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:35SOOO1O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;s6s7;s1;s2;s3s10;s9;s9;s8s12;s13;s14s15;s3;s17;s17;s18;s19;s20s21;s10;s10;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2995129 0.2028424 0.1369895 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= 13203 NPrTT= 67661 LenC2= 11363 LenP2D= 35405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1443.01247051291 -1443.17025016846 -0.157779655551 -1440.56866016035 2.601590008115 -1443.31509893777 -2.746438777424 -1443.22406720769 0.091031730080 -1443.68922362792 -0.465156420223 -1443.31524272463 0.373980903290 -1443.70802848587 -0.392785761240 -1443.79166076985 -0.083632283988 -1443.81041545522 -0.018754685365 -1443.81161121337 -0.001195758154 -1443.81192587784 -0.000314664467 -1443.81206105789 -0.000135180047 -1443.81209501199 -0.000033954107 -1443.81222307114 -0.000128059146 -1443.81220345031 0.000019620830 -1443.81222429852 -0.000020848212 -1443.81222458373 -0.000000285203 -1443.81222491693 -0.000000333208 -1443.81222506569 -0.000000148761 -1443.81222508490 -0.000000019204 -1443.81222508811 -0.000000003210 -1443.81222508851 -0.000000000401 -1443.81222508854 -0.000000000031 -1443.81222508855 -0.000000000004 -1443.81222509 25 1.437978523926e+03 -7.254565016215e+03 2.440301410192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711413. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.53D+02 8.92D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 5.41D+02 6.00D+00. 105 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.30D+00 1.43D-01. 105 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.46D-03 4.37D-03. 93 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.49D-07 5.03D-05. 18 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.80D-11 6.81D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 8.04D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 534 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.623 22.832 232.963 13.520 -1.953 145.684 471.463 57.348 476.150 56.200 -11.103 378.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3371.700S 2018-04-10T05:16:37.000+02:00 -88.33008 -18.82468 -18.82466 -18.81540 -18.80353 -18.80192 -18.80021 -14.23530 -10.00864 -9.99941 -9.97672 -9.97409 -9.97312 -9.97091 -9.97020 -9.96961 -9.96734 -9.91248 -9.91192 -9.90909 -9.90408 -9.90380 -7.92104 -5.94098 -5.93913 -5.93825 -1.13467 -1.01571 -0.97979 -0.97776 -0.93170 -0.91782 -0.85523 -0.77909 -0.77723 -0.75187 -0.71788 -0.68231 -0.67929 -0.67189 -0.65583 -0.60170 -0.58614 -0.56294 -0.54931 -0.53674 -0.53019 -0.49805 -0.49410 -0.49146 -0.48840 -0.48500 -0.46534 -0.45464 -0.44634 -0.44245 -0.43096 -0.42789 -0.42210 -0.40612 -0.39604 -0.38900 -0.38797 -0.38378 -0.37731 -0.37373 -0.35044 -0.33426 -0.32679 -0.31815 -0.29855 -0.29599 -0.29045 -0.28919 -0.28729 -0.28361 -0.28139 -0.27689 -0.27440 -0.27172 -0.26195 -0.25472 -0.23016 -0.20018 -0.16288 -0.14056 -0.11008 -0.08227 -0.05514 -0.04158 -0.03014 -0.02792 -0.00716 0.03780 0.04030 0.05073 0.06668 0.08219 0.08960 0.09188 0.09804 0.10075 0.10938 0.11931 0.12183 0.12856 0.13335 0.14327 0.15354 0.15876 0.16487 0.16808 0.17607 0.18152 0.19027 0.19077 0.20189 0.21233 0.21375 0.22131 0.23794 0.25341 0.25570 0.26256 0.26814 0.27734 0.28114 0.28609 0.29032 0.29758 0.30104 0.30369 0.31434 0.32451 0.32642 0.33447 0.34418 0.34656 0.35067 0.35537 0.36117 0.36524 0.36669 0.37132 0.37403 0.38372 0.39514 0.39809 0.41440 0.41980 0.42414 0.42787 0.43630 0.44560 0.45054 0.46073 0.47160 0.47665 0.48730 0.49545 0.50718 0.51706 0.52346 0.54235 0.55673 0.56109 0.57027 0.58173 0.60085 0.60741 0.61453 0.61880 0.63037 0.63488 0.64608 0.64928 0.66228 0.67805 0.68997 0.70600 0.70895 0.72184 0.73898 0.75850 0.76934 0.77581 0.79636 0.79991 0.80891 0.82353 0.86126 0.87115 0.88075 0.89583 0.90684 0.91280 0.93448 0.94402 0.95529 0.96233 0.96679 0.98052 1.00142 1.01520 1.02949 1.06129 1.07042 1.08458 1.10437 1.12015 1.13054 1.13806 1.18993 1.21681 1.22606 1.28951 1.29257 1.31200 1.35074 1.35862 1.39282 1.42383 1.45581 1.49780 1.54429 1.66969 1.73386 1.80387 5.02781 5.06042 5.12116 7.34427 22.21179 22.27640 22.46610 22.49572 22.50553 22.53234 22.55587 22.58842 22.59254 22.63100 22.64122 22.67743 22.72267 22.77416 31.32161 41.37545 41.40432 41.42761 41.46967 41.53376 41.55822 191.58130 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 S O O O O O O N 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 0.995766 -0.386681 -0.288244 -0.502251 -0.487980 -0.189361 -0.199648 0.027952 -0.016259 -0.329965 -0.234242 -0.315739 -0.241060 0.410558 -0.167413 -0.348811 0.377296 -0.350471 -0.381629 -0.226176 -0.210693 -0.257875 0.269392 0.226403 0.209111 0.228188 0.330168 0.299344 0.257513 0.296376 0.243456 0.270472 0.224389 0.238219 0.229895 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 S O O O O O O N C C C C C C C C C C C C C C 0.995766 -0.386681 -0.288244 -0.502251 -0.487980 -0.189361 -0.199648 0.027952 -0.016259 0.165830 0.203057 0.014428 0.058284 0.410558 0.090101 -0.052436 0.377296 -0.107014 -0.111157 -0.001787 0.027526 -0.027980 0.00000 2.22264779e-01 -1.30855481e-01 -1.57024523e+00 2.39622764e+02 2.28317381e+01 2.32963147e+02 1.35200085e+01 -1.95261999e+00 1.45684184e+02 -3.8947 -3.5128 -0.0005 0.0003 0.0008 5.7781 13.1813 26.0114 37.0533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0688 26.0010 37.0192 47.5013 56.2062 76.6549 90.5769 105.4215 124.8686 143.3940 164.7984 192.6485 202.5688 214.1644 235.3066 240.1140 261.4918 293.2314 328.0810 371.8503 400.6650 402.0204 410.5413 414.2182 424.3849 464.5040 494.9533 505.5686 514.9637 532.8130 597.7455 609.8674 636.2070 664.8802 686.0601 694.9296 701.4940 759.4044 761.5173 800.4142 819.6560 825.0420 830.8711 844.7584 891.3939 897.6981 927.3521 958.0721 965.7810 969.6053 980.2047 982.8158 989.5614 1004.8821 1009.3021 1022.8329 1035.9951 1056.3067 1083.7815 1088.2554 1099.9626 1105.7017 1170.3344 1171.9317 1181.0026 1206.7162 1213.8361 1216.2073 1257.6508 1275.7716 1317.5705 1355.2390 1367.3183 1375.1079 1390.7453 1402.2653 1425.3982 1442.8731 1447.8675 1449.5720 1456.9969 1480.8136 1584.2103 1592.0729 1600.7626 1611.0302 2955.3092 2979.7882 3023.8985 3053.3478 3129.5782 3140.8192 3156.5828 3158.6777 3164.7077 3173.0884 3173.7321 3178.4962 3190.1091 6.2132 5.8512 8.7111 6.6285 4.7316 7.4544 8.5113 11.0861 5.7810 6.4986 6.1754 4.9718 6.0015 8.1225 5.2603 8.8772 2.8624 5.5108 6.2228 7.9004 5.8121 6.1645 3.9376 2.9984 3.2980 9.7706 5.1852 3.0264 7.0879 7.4518 4.7952 6.3581 7.3467 3.2263 9.7402 2.1375 4.0035 1.6586 3.7638 10.4736 1.4095 1.3800 12.6732 2.9121 3.1198 1.4468 1.4585 1.4263 1.3562 11.6525 5.9106 5.7055 1.3047 2.3952 1.3639 2.1990 2.7677 2.2282 1.8149 1.5608 2.5287 2.2745 1.0601 1.1307 1.2623 3.1659 1.2007 4.8349 1.1058 1.2950 1.3240 1.2428 1.6303 8.4186 4.3230 8.9611 3.0165 2.2536 2.1671 1.1064 1.1665 2.0197 6.8488 6.3578 7.6246 6.2781 1.0570 1.0601 1.1034 1.1039 1.0852 1.0888 1.0922 1.0888 1.0953 1.0940 1.1007 1.0933 1.0978 0.0006 0.0023 0.0070 0.0088 0.0088 0.0258 0.0411 0.0726 0.0531 0.0787 0.0988 0.1087 0.1451 0.2195 0.1716 0.3016 0.1153 0.2792 0.3946 0.6436 0.5497 0.5870 0.3910 0.3031 0.3500 1.2421 0.7484 0.4558 1.1074 1.2464 1.0095 1.3933 1.7520 0.8403 2.7011 0.6082 1.1607 0.5636 1.2860 3.9535 0.5579 0.5534 5.1547 1.2244 1.4605 0.6869 0.7390 0.7714 0.7453 6.4544 3.3459 3.2471 0.7528 1.4250 0.8186 1.3554 1.7502 1.4649 1.2560 1.0891 1.8026 1.6384 0.8555 0.9150 1.0373 2.7162 1.0423 4.2136 1.0305 1.2418 1.3542 1.3449 1.7958 9.3792 4.9264 10.3818 3.6110 2.7643 2.6766 1.3697 1.4590 2.6093 10.1272 9.4947 11.5113 9.6003 5.4391 5.5461 5.9443 6.0637 6.2623 6.3282 6.4119 6.4005 6.4631 6.4896 6.5323 6.5076 6.5823 1.7140 0.1434 1.8383 0.5358 0.2976 2.9410 1.3342 3.5153 1.1504 1.7308 4.0582 2.3697 6.0861 1.7844 2.0816 4.8296 3.5345 5.7688 1.3554 23.1240 12.9287 6.5476 4.7258 0.3120 4.9485 71.0275 0.0988 12.5804 8.2830 90.8440 20.1135 1.6294 5.8840 19.4237 17.5591 32.3741 28.7927 85.2522 14.2574 15.7454 36.1374 22.7788 94.7153 33.5048 24.8455 20.5426 19.3559 7.9397 0.5503 77.3877 0.9510 0.5609 3.1425 44.2004 1.5318 8.4166 41.9093 11.2033 25.0588 11.9573 12.6574 2.5491 8.3020 6.5010 65.0669 59.9454 30.4625 288.7853 2.7911 0.3339 0.1114 19.0616 4.1255 88.8389 10.6063 4.1695 65.1959 5.6355 28.1545 10.5072 57.3906 59.1563 2.5560 23.0353 3.4779 52.0100 29.3875 26.9693 30.6430 20.9260 3.3229 11.1531 27.7983 4.9140 11.4622 6.4452 7.9975 15.4448 2.3135 16 8 8 8 8 8 8 7 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 0.00 0.00 0.01 -0.05 -0.09 0.04 -0.06 -0.01 0.03 -0.01 0.02 0.02 -0.01 0.04 0.01 0.09 -0.05 0.06 -0.05 0.00 0.16 0.04 -0.03 0.08 0.08 -0.03 -0.02 -0.02 -0.04 0.06 -0.03 -0.02 0.04 0.03 -0.02 0.05 0.18 -0.06 -0.11 0.09 -0.04 0.02 0.24 -0.08 -0.14 0.20 -0.07 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