Gaussian 09 GINC-KIMIK2028 CBGUSER 000037535 EM64L-G09RevD.01 6-May-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 258.2309999999999 0 1 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,6,5,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17271.inp" -scrdir="/scratch/" chk=000037535.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 000037535 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 5 9 16 30 16 6 9 6 8 10 8 11 12 20 13 11 21 22 16 23 24 14 15 17 25 18 26 19 27 19 28 29 1.7243 1.7105 1.3592 0.981 1.2233 1.3873 1.3125 1.3982 1.4042 1.4118 1.3972 1.3905 1.4927 1.0863 1.4439 1.398 1.0863 1.0873 1.5155 1.0967 1.0967 1.3943 1.3944 1.3948 1.0873 1.3948 1.0857 1.3947 1.0861 1.3949 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 16 6 1 1 6 4 4 5 8 8 11 5 5 7 1 1 4 6 6 11 7 7 10 7 7 7 16 16 23 9 9 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 30 9 6 8 8 5 10 10 11 12 12 7 20 20 4 13 13 11 21 21 10 22 22 16 23 24 23 24 24 14 15 15 17 25 25 18 26 26 3 12 12 19 27 27 19 28 28 18 29 29 89.6641 111.8529 109.5699 109.0906 129.0263 121.8831 115.1644 126.1573 118.6783 120.8692 119.4568 119.674 118.285 120.6022 121.1127 116.511 118.6317 124.8573 119.7452 120.3206 119.9342 120.5392 120.5996 118.8611 113.4431 109.9394 109.7756 108.1308 108.1821 107.1576 119.9236 119.9946 120.0818 119.9591 121.4081 118.6325 119.9509 123.7602 116.268 122.9819 111.8227 125.1954 120.0023 120.0155 119.9822 120.0062 120.06 119.9327 119.9996 119.9998 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 30 30 9 9 6 6 1 1 8 8 1 1 6 6 4 4 5 5 11 11 12 12 8 8 12 12 8 8 8 11 11 11 1 1 4 4 6 6 21 21 7 7 23 23 24 24 9 9 15 15 9 9 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 28 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 9 9 16 16 6 6 9 9 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 8 4 13 3 12 5 10 1 13 4 10 4 10 7 20 7 20 11 21 11 21 5 20 5 20 10 22 10 22 16 23 24 16 23 24 14 15 14 15 7 22 7 22 2 3 2 3 2 3 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 0.0128 -179.9942 -0.0123 -179.9592 0.0243 179.9603 0.0033 179.983 0.0074 179.9507 -0.0119 -179.9933 179.9945 0.0131 -179.9978 -0.1247 -0.0056 179.8675 -179.99 0.0478 -0.0109 -179.9731 -0.0043 -179.8767 -179.9991 0.1285 0.0064 179.8732 -179.9989 -0.132 -90.0102 148.7833 31.1435 89.995 -31.2115 -148.8513 -160.0041 20.038 20.0537 -159.9042 0.0014 -179.8678 179.9637 0.0946 177.7823 -2.2835 -60.0013 119.933 55.7377 -124.3281 -179.9559 0.2311 0.0019 -179.8111 179.9557 1.6826 -0.0022 -178.2752 -0.0007 -179.9782 179.8174 -0.16 0.0012 -179.6272 178.4001 -1.2282 -0.0002 179.9141 179.9773 -0.1084 0.0 -179.9143 179.6288 -0.2855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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= 9870 NPrTT= 50517 LenC2= 8232 LenP2D= 26585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00132 0.00398 0.01633 0.01823 0.01942 0.01984 0.02011 0.02038 0.02052 0.02105 0.02152 0.02156 0.02157 0.02158 0.02158 0.02159 0.02163 0.02163 0.02174 0.02223 0.02279 0.02449 0.03505 0.03853 0.05504 0.06235 0.09164 0.10980 0.13836 0.14524 0.15714 0.15825 0.15968 0.16000 0.16002 0.16005 0.16055 0.16132 0.17802 0.20002 0.21943 0.21993 0.22235 0.22662 0.23631 0.24004 0.24612 0.25005 0.25337 0.25762 0.26477 0.27667 0.30014 0.31739 0.33127 0.34032 0.34477 0.35148 0.35225 0.35249 0.35257 0.35264 0.35291 0.35358 0.35458 0.39959 0.40342 0.41259 0.42248 0.42611 0.43846 0.44800 0.45589 0.46201 0.46250 0.46529 0.46617 0.48257 0.49284 0.50575 0.51476 0.62919 0.92237 RFO step: Lambda=-8.57674637D-09. 1 2 0.00030943 0.00000007 0.00000008 0.00000007 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 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 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 3.41346 3.55011 2.64778 1.88281 2.36210 2.65065 2.49542 2.71078 2.65969 2.67619 2.67375 2.69548 2.89194 2.06841 2.77257 2.65520 2.06672 2.06986 2.87714 2.08849 2.07977 2.69248 2.68614 2.66077 2.06779 2.66423 2.07226 2.67605 2.07015 2.67336 2.06981 2.07024 1.51850 1.90884 1.97410 1.92786 2.23456 2.12076 2.01386 2.18692 2.08241 2.09658 2.09215 2.09444 2.07054 2.11629 2.09635 1.99045 2.10214 2.19059 2.08139 2.07968 2.12211 2.11466 2.07608 2.09239 1.94274 1.91656 1.93131 1.86808 1.90540 1.89819 2.07388 2.13053 2.07878 2.09867 2.06737 2.11715 2.10149 2.09567 2.08603 2.13471 1.94257 2.20581 2.10037 2.08919 2.09363 2.09802 2.09001 2.09515 2.08905 2.09765 2.09648 0.00034 -3.13754 -0.00001 -3.14111 0.02703 -3.10073 0.00064 -3.14042 -0.00035 3.14072 -0.00063 3.14047 3.13753 -0.00455 3.13548 -0.00782 -0.00203 3.13785 -3.13718 0.00406 0.00496 -3.13699 0.00811 -3.13179 -3.12825 0.01504 -0.00780 3.12185 3.12855 -0.02498 -2.04049 2.17724 0.08158 1.10632 -0.95913 -3.05478 -3.13891 0.00294 0.00323 -3.13810 0.00110 -3.12844 -3.14013 0.01352 1.79959 -1.32748 -2.38921 0.76690 -0.33750 2.81861 -3.14136 0.00002 -0.00001 3.14136 3.14119 0.00011 -0.00014 -3.14123 0.00008 3.14159 -3.14129 0.00022 0.00023 -3.14137 3.14132 -0.00028 0.00000 -3.14153 -3.14150 0.00015 -0.00016 3.14138 3.14145 -0.00020 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00015 0.00004 0.00002 -0.00006 -0.00009 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00008 -0.00014 -0.00032 0.00007 0.00004 -0.00006 -0.00011 -0.00004 -0.00001 0.00001 0.00004 0.00002 0.00001 -0.00004 -0.00005 0.00005 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00006 0.00011 0.00009 0.00014 0.00056 0.00051 0.00056 0.00053 0.00048 0.00052 -0.00022 -0.00020 -0.00017 -0.00015 -0.00006 -0.00011 0.00000 -0.00005 0.00019 0.00000 0.00029 0.00010 0.00013 -0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 3.41351 3.55017 2.64774 1.88280 2.36213 2.65065 2.49541 2.71077 2.65969 2.67619 2.67373 2.69548 2.89192 2.06841 2.77257 2.65520 2.06672 2.06987 2.87712 2.08848 2.07980 2.69248 2.68613 2.66077 2.06779 2.66423 2.07226 2.67605 2.07015 2.67336 2.06981 2.07024 1.51850 1.90876 1.97411 1.92785 2.23455 2.12078 2.01387 2.18691 2.08240 2.09658 2.09219 2.09440 2.07053 2.11628 2.09637 1.99044 2.10214 2.19061 2.08138 2.07968 2.12213 2.11467 2.07608 2.09237 1.94289 1.91661 1.93133 1.86802 1.90531 1.89812 2.07388 2.13053 2.07878 2.09867 2.06737 2.11714 2.10149 2.09568 2.08602 2.13474 1.94258 2.20578 2.10037 2.08919 2.09363 2.09802 2.09001 2.09515 2.08905 2.09765 2.09648 0.00035 -3.13759 0.00003 -3.14103 0.02689 -3.10105 0.00071 -3.14039 -0.00041 3.14061 -0.00068 3.14046 3.13754 -0.00452 3.13550 -0.00781 -0.00207 3.13780 -3.13713 0.00405 0.00497 -3.13703 0.00810 -3.13179 -3.12829 0.01500 -0.00775 3.12196 3.12864 -0.02484 -2.03993 2.17775 0.08214 1.10685 -0.95865 -3.05426 -3.13913 0.00274 0.00307 -3.13825 0.00105 -3.12855 -3.14013 0.01346 1.79977 -1.32749 -2.38892 0.76700 -0.33738 2.81855 -3.14135 0.00004 -0.00003 3.14137 3.14118 0.00007 -0.00013 -3.14124 0.00010 -3.14159 -3.14129 0.00020 0.00022 -3.14139 3.14134 -0.00027 -0.00001 -3.14154 -3.14150 0.00014 -0.00015 3.14139 3.14146 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.001385 0.000309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.273461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 5 9 16 30 16 6 9 6 8 10 8 11 12 20 13 11 21 22 16 23 24 14 15 17 25 18 26 19 27 19 28 29 1.8063 1.8786 1.4011 0.9963 1.25 1.4027 1.3205 1.4345 1.4074 1.4162 1.4149 1.4264 1.5304 1.0946 1.4672 1.4051 1.0937 1.0953 1.5225 1.1052 1.1006 1.4248 1.4214 1.408 1.0942 1.4098 1.0966 1.4161 1.0955 1.4147 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 16 6 1 1 6 4 4 5 8 8 11 5 5 7 1 1 4 6 6 11 7 7 10 7 7 7 16 16 23 9 9 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 30 9 6 8 8 5 10 10 11 12 12 7 20 20 4 13 13 11 21 21 10 22 22 16 23 24 23 24 24 14 15 15 17 25 25 18 26 26 3 12 12 19 27 27 19 28 28 18 29 29 87.0039 109.3685 113.1078 110.4584 128.0308 121.5104 115.3856 125.3013 119.3131 120.1253 119.8712 120.0028 118.6332 121.2545 120.1122 114.0443 120.444 125.5117 119.2549 119.1571 121.588 121.1608 118.9504 119.8852 111.3105 109.811 110.656 107.0331 109.1715 108.758 118.8248 122.0701 119.1051 120.2449 118.4515 121.3036 120.4064 120.073 119.5206 122.31 111.3008 126.3838 120.3423 119.7015 119.9562 120.2076 119.7488 120.0435 119.6937 120.1866 120.1197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 5 5 30 30 9 9 6 6 1 1 8 8 1 1 6 6 4 4 5 5 11 11 12 12 8 8 12 12 8 8 8 11 11 11 1 1 4 4 6 6 21 21 7 7 23 23 24 24 9 9 15 15 9 9 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 9 9 16 16 6 6 9 9 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 8 4 13 3 12 5 10 1 13 4 10 4 10 7 20 7 20 11 21 11 21 5 20 5 20 10 22 10 22 16 23 24 16 23 24 14 15 14 15 7 22 7 22 2 3 2 3 2 3 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 0.0197 -179.7677 -0.0003 -179.9721 1.5486 -177.6588 0.0368 -179.933 -0.0199 179.9502 -0.0362 179.9356 179.7674 -0.2609 179.65 -0.4483 -0.1164 179.7854 -179.7473 0.2325 0.284 -179.7362 0.4646 -179.4383 -179.2355 0.8615 -0.447 178.869 179.2528 -1.4313 -116.9118 124.7465 4.6744 63.3877 -54.9541 -175.0262 -179.8464 0.1682 0.1853 -179.8 0.0633 -179.2463 -179.916 0.7744 103.1087 -76.0592 -136.8918 43.9403 -19.3375 161.4946 -179.9866 0.0012 -0.0008 179.9869 179.9771 0.006 -0.0082 -179.9792 0.0048 -180.0001 -179.9826 0.0125 0.0133 -179.9875 179.9845 -0.0163 0.0002 -179.9966 -179.9948 0.0084 -0.0092 179.9876 179.9916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,6,5,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.223778 0.000000 5.844215 2.270350 0.000000 2.579297 7.758483 6.150332 0.000000 1.724275 5.819627 4.477024 2.351439 0.000000 2.550520 6.403284 4.910853 1.387312 1.398212 0.000000 4.066898 3.709136 2.839045 4.187614 2.404865 2.805118 0.000000 2.827359 4.509724 3.480861 3.666646 1.404175 2.449637 1.397241 0.000000 1.710519 8.182774 6.599146 1.312498 2.421657 2.206148 4.714508 3.820900 0.000000 3.897862 5.843805 4.462671 2.495762 2.417155 1.411765 2.421435 2.817753 3.566923 0.000000 4.484943 4.534699 3.450589 3.741154 2.776388 2.430198 1.390496 2.424757 4.617976 1.397988 0.000000 5.322859 2.382401 2.435275 5.679872 3.775455 4.297815 1.492709 2.496357 6.156369 3.784144 2.493346 0.000000 2.716183 9.586352 7.949681 2.444118 3.830481 3.603145 6.156163 5.212194 1.443893 4.901699 6.031618 7.589559 0.000000 3.985010 10.562035 8.910825 2.919710 4.835096 4.269261 7.005644 6.235299 2.457127 5.367372 6.644072 8.481100 1.394301 0.000000 3.011798 10.109159 8.475898 3.663271 4.512517 4.632877 6.908867 5.786007 2.458053 6.003538 7.002417 8.256837 1.394356 2.416042 0.000000 6.024472 1.359234 1.223348 6.434722 4.568694 5.094148 2.514953 3.340325 6.886951 4.575137 3.338172 1.515521 8.291914 9.246821 8.858667 0.000000 5.107452 11.897614 10.211982 4.304736 6.147387 5.653903 8.373814 7.544807 3.735417 6.754740 8.036555 9.841941 2.414953 1.394821 2.789752 10.583351 0.000000 4.390519 11.497459 9.834754 4.839896 5.896999 5.933182 8.292979 7.177935 3.735950 7.270419 8.335179 9.649331 2.414881 2.789595 1.394799 10.245941 2.415844 0.000000 5.271099 12.323591 10.627535 5.097103 6.594592 6.360381 8.942478 7.952743 4.232404 7.592844 8.789292 10.366006 2.788512 2.415829 2.416005 11.033822 1.394706 1.394876 0.000000 3.069688 4.393399 3.656880 4.520474 2.169051 3.430857 2.168158 1.086297 4.418105 3.904035 3.413066 2.717885 5.705806 6.850904 6.054335 3.415244 8.089216 7.426682 8.339430 0.000000 4.720662 6.603258 5.205184 2.784679 3.407014 2.172932 3.402931 3.904012 4.041156 1.086318 2.156407 4.648876 5.213956 5.413865 6.436065 5.372034 6.759534 7.602801 7.741901 4.990305 0.000000 5.569642 4.432519 3.601088 4.632216 3.863611 3.409537 2.157497 3.411609 5.615553 2.145667 1.087269 2.707132 7.001000 7.508599 8.025141 3.405706 8.897329 9.337281 9.724447 4.315057 2.464901 0.000000 6.120938 2.634922 3.112695 6.158139 4.498019 4.781608 2.132488 3.348201 6.785707 4.003978 2.630681 1.096705 8.225706 8.994543 9.009508 2.129320 10.377205 10.390137 11.009668 3.692815 4.695230 2.442590 0.000000 5.347519 2.604111 3.134995 6.120968 4.002240 4.784226 2.130453 2.627369 6.410340 4.511120 3.342534 1.096745 7.803086 8.774638 8.353324 2.130013 10.100679 9.736901 10.532348 2.448026 5.450884 3.681637 1.765012 0.000000 4.355391 10.405225 8.793323 2.659052 4.837259 4.003968 6.779762 6.203555 2.700657 4.887455 6.228396 8.265027 2.169447 1.087331 3.410442 9.088457 2.140403 3.876699 3.391779 6.949452 4.756724 6.994105 8.660349 8.643101 0.000000 2.653512 9.604858 8.019698 4.015632 4.289178 4.714046 6.644455 5.413838 2.741857 6.110219 6.938539 7.892474 2.192131 3.423269 1.085677 8.406280 3.873529 2.112943 3.373063 5.512211 6.694101 7.997218 8.734126 7.906420 4.343948 0.000000 6.076278 12.692187 11.005958 4.973213 6.984794 6.345741 9.113211 8.382405 4.609178 7.319266 8.651900 10.594664 3.399400 2.154242 3.875849 11.369998 1.086098 3.399974 2.153783 8.991785 7.181049 9.440542 11.055490 10.899123 2.459204 4.959462 0.000000 4.982509 12.018900 10.376587 5.782607 6.590696 6.784539 8.981679 7.789535 4.610588 8.150988 9.141081 10.275762 3.399785 3.875818 2.154809 10.806674 3.399736 1.086236 2.153525 7.911610 8.550194 10.168514 11.078220 10.295086 4.962899 2.419708 4.296331 0.000000 6.320062 13.395429 11.684368 6.162866 7.676071 7.440631 10.028132 9.028241 5.318570 8.657691 9.868086 11.449092 3.874678 3.400130 3.400279 12.107483 2.154029 2.154188 1.086167 9.389612 8.769284 10.794187 12.094692 11.603196 4.284927 4.259796 2.480544 2.479984 0.000000 7.796528 0.980995 2.393143 8.340320 6.449745 7.020632 4.455643 5.193416 8.750739 6.471002 5.214873 3.256421 10.127673 11.126306 10.597928 1.950006 12.442216 11.972056 12.828745 5.051381 7.192840 5.084496 3.541069 3.518772 10.998540 10.056224 13.250212 12.456163 13.890046 0.000000 1.3243448 0.1346605 0.1271375 -9.96282 -9.93958 -9.93880 -9.92406 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74102 1.22737 0.97758 1.00619 1.08707 0.82663 1.79220 1.80104 1.80577 0.21081 0.20927 0.20903 0.63319 0.74799 0.80270 0.26462 0.52680 0.77638 1.13228 0.85945 0.95126 0.86699 1.05819 1.22778 1.19279 0.25473 0.45903 0.39123 1.13250 0.85919 0.97640 0.83875 1.24710 1.05459 1.09340 0.40988 0.36842 0.22423 1.15972 0.83027 0.88498 0.74883 0.95981 1.07189 0.90876 -0.01625 0.17673 0.26501 1.17426 0.81377 0.74656 0.64694 0.92219 0.88971 0.84947 0.04250 0.04905 0.26031 1.17430 0.81389 0.76854 0.30975 0.87753 0.91428 0.83238 -0.01783 -0.12313 0.17482 1.17432 0.81399 0.75725 0.34624 0.90015 0.91542 0.79994 -0.18002 -0.21898 0.13271 1.17431 0.81399 0.74625 0.55611 0.90418 0.92896 0.80885 0.08153 0.20488 0.22969 1.17432 0.81375 0.76554 0.61688 0.95566 0.85489 0.82261 -0.05604 0.21971 0.24718 1.17436 0.81403 0.75310 0.54487 0.91823 0.92808 0.77781 0.01514 0.19393 0.22447 1.17434 0.81403 0.75286 0.53232 0.93360 0.91599 0.78908 0.15535 0.10360 0.22551 1.17415 0.81410 0.72369 0.71764 0.89776 0.94079 0.89453 0.11634 0.24439 0.16753 1.17427 0.81377 0.75738 0.39669 0.90697 0.94290 0.79916 -0.18765 -0.28659 0.19630 1.17435 0.81396 0.75536 0.54236 0.93025 0.95218 0.74879 0.07164 0.17804 0.21555 1.17432 0.81397 0.75166 0.54440 0.93891 0.93699 0.76562 0.07865 0.11243 0.23661 1.17461 0.81401 0.81046 0.20022 0.80318 0.75059 0.90330 0.08054 0.17260 0.11354 1.17438 0.81409 0.75535 0.51530 0.93340 0.93859 0.75418 0.03143 0.07641 0.24203 1.17437 0.81409 0.75508 0.51493 0.92590 0.94387 0.75658 -0.00098 0.12572 0.23825 1.17439 0.81411 0.75801 0.50973 0.94765 0.92243 0.75115 0.15469 -0.02911 0.23616 0.51873 0.22962 0.51670 0.22331 0.51950 0.23824 0.50984 0.22781 0.51012 0.22889 0.51528 0.21073 0.51935 0.23791 0.52012 0.24375 0.52032 0.24518 0.52016 0.24290 0.47720 0.14110 0.9116 0.9506 1.5064 2.0010 -84.8206 -106.7095 -123.8403 -1.0441 2.5155 0.7968 20.3028 -1.5860 -18.7168 -1.0441 2.5155 0.7968 42.2657 -25.3965 -7.8217 8.2293 17.0339 -34.6173 11.9630 -8.5916 -8.7407 0.9303 -7610.1985 -855.9203 -344.3130 232.2350 -274.9458 5.6598 -12.4233 16.7165 -15.2753 -1483.0531 -1732.1593 -218.4308 -79.6277 -12.9032 17.5358 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 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,6,5,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.603474 0.000000 7.159263 2.323333 0.000000 2.700854 7.134906 6.832109 0.000000 1.806326 5.215984 5.449513 2.398002 0.000000 2.670565 5.822539 5.508344 1.402662 1.434485 0.000000 4.162876 3.358130 3.210494 4.233203 2.427209 2.835264 0.000000 2.894178 4.008190 4.459231 3.710461 1.407445 2.479734 1.414886 0.000000 1.878640 7.591618 7.652000 1.320519 2.537197 2.272686 4.832434 3.942104 0.000000 4.022663 5.390547 4.555699 2.503762 2.460176 1.416178 2.466351 2.863645 3.622467 0.000000 4.596905 4.215944 3.284438 3.756011 2.805246 2.434056 1.426386 2.462172 4.695724 1.405070 0.000000 5.443697 2.414776 2.477557 5.763284 3.833618 4.365446 1.530351 2.549650 6.317552 3.860994 2.561173 0.000000 2.911205 8.993738 9.084378 2.479352 3.975700 3.686238 6.299323 5.368879 1.467180 4.961790 6.120291 7.779957 0.000000 4.227541 9.889707 9.707312 2.926313 4.978857 4.317265 7.116034 6.384174 2.489658 5.360018 6.671555 8.638679 1.424797 0.000000 3.200834 9.648205 10.022531 3.758938 4.716947 4.786727 7.137604 6.017071 2.527399 6.149861 7.183319 8.538238 1.421442 2.453728 0.000000 6.375976 1.401146 1.249971 6.491519 4.756383 5.121416 2.520628 3.587129 7.135049 4.438082 3.129026 1.522516 8.583874 9.365091 9.392285 0.000000 5.366446 11.236883 11.100782 4.333764 6.315816 5.721413 8.507647 7.723095 3.785795 6.760774 8.079056 10.025652 2.456325 1.408018 2.825535 10.753176 0.000000 4.605690 11.027439 11.378758 4.935086 6.114206 6.084736 8.527755 7.425425 3.813039 7.403142 8.507575 9.941526 2.456982 2.828198 1.409848 10.778827 2.447740 0.000000 5.526595 11.761192 11.874488 5.170972 6.802808 6.481422 9.140276 8.182139 4.307866 7.670653 8.906085 10.618921 2.841062 2.449971 2.448671 11.402746 1.416104 1.414682 0.000000 3.126387 3.918207 4.878531 4.583489 2.185756 3.476480 2.180340 1.094556 4.566803 3.958167 3.454950 2.752650 5.903212 7.055314 6.326144 3.810361 8.331825 7.727801 8.631860 0.000000 4.836902 6.200386 5.053519 2.766092 3.448967 2.170445 3.465355 3.957214 4.051290 1.093659 2.186355 4.746410 5.213504 5.318903 6.524761 5.170693 6.670448 7.666186 7.734321 5.051751 0.000000 5.691295 4.259338 2.745684 4.663281 3.900338 3.429281 2.178721 3.445714 5.701646 2.169704 1.095321 2.746573 7.093516 7.528378 8.212727 2.982782 8.926965 9.511798 9.834164 4.348235 2.523793 0.000000 6.120950 3.222123 2.700777 6.225553 4.476211 4.842130 2.170215 3.294033 6.873546 4.162454 2.826079 1.105181 8.330426 9.113543 9.147438 2.127266 10.506357 10.537764 11.159171 3.558717 4.922754 2.732787 0.000000 5.406359 2.439244 3.312105 6.223648 4.034445 4.872307 2.177495 2.632261 6.570780 4.641277 3.470954 1.100567 7.998785 8.994473 8.591569 2.151708 10.346273 10.000942 10.805266 2.374246 5.614923 3.810857 1.793027 0.000000 4.546973 9.615253 9.192207 2.573701 4.896530 3.953915 6.787560 6.260138 2.673106 4.767660 6.144287 8.316764 2.170921 1.094228 3.437178 8.976357 2.186517 3.922242 3.449543 7.063254 4.541453 6.900057 8.725073 8.796654 0.000000 2.718543 9.200710 9.801839 4.085209 4.447487 4.846025 6.858814 5.612566 2.765661 6.258304 7.121626 8.162134 2.187511 3.451071 1.096595 9.056710 3.922106 2.171120 3.438680 5.744431 6.799846 8.193860 8.818035 8.083672 4.345354 0.000000 6.347046 11.975774 11.676658 4.987687 7.142825 6.390109 9.218435 8.545458 4.658907 7.283933 8.652184 10.747431 3.447267 2.170508 3.921014 11.425734 1.095479 3.440964 2.180523 9.225413 7.037727 9.419380 11.181498 11.145293 2.519394 5.017583 0.000000 5.176110 11.622931 12.140834 5.895865 6.822397 6.959235 9.249582 8.061390 4.696820 8.318120 9.351679 10.605850 3.447099 3.923494 2.172512 11.466729 3.441611 1.095296 2.180030 8.236943 8.652298 10.384822 11.232027 10.568656 5.017515 2.493667 4.347925 0.000000 6.585151 12.836913 12.956331 6.244414 7.895602 7.568432 10.235776 9.271435 5.403354 8.737744 9.988675 11.713896 3.936586 3.442045 3.441021 12.492411 2.183035 2.181036 1.095524 9.701213 8.759016 10.904785 12.251465 11.891795 4.357152 4.341640 2.513968 2.512793 0.000000 7.347703 0.996338 2.402659 7.726266 5.965226 6.454061 4.147800 4.852122 8.234860 5.936672 4.802200 3.283247 9.611736 10.445663 10.297801 1.970242 11.781951 11.653316 12.341894 4.827577 6.644587 4.711174 3.997370 3.421918 10.130659 9.888271 12.482248 12.264023 13.406974 0.000000 1.2447271 0.1291686 0.1209780 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= 203 203 203 204 204 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 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 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= 9870 NPrTT= 50517 LenC2= 8172 LenP2D= 26255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 204 204 204 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1179.96328610984 -1179.86410319308 0.099182916762 -1180.22828708875 -0.364183895666 -1180.10380650794 0.124480580805 -1180.32040668587 -0.216600177933 -1180.36266226411 -0.042255578232 -1180.36447123315 -0.001808969048 -1180.36463440608 -0.000163172928 -1180.36467740803 -0.000043001950 -1180.36467986963 -0.000002461602 -1180.36473624106 -0.000056371426 -1180.36473610733 0.000000133728 -1180.36473650830 -0.000000400973 -1180.36473668430 -0.000000176000 -1180.36473670659 -0.000000022284 -1180.36473670820 -0.000000001611 -1180.36473670824 -0.000000000039 -1180.36473670827 -0.000000000031 -1180.36473670831 -0.000000000039 -1180.36473671 19 1.176954321535e+03 -5.534844950506e+03 1.794974300163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58660565e-01 3.74008444e-01 5.92661646e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006735899 0.072011035 0.025618851 0.023803977 0.002298810 0.020415733 -0.013637801 0.006385655 -0.038674906 -0.000724695 -0.020843743 -0.005071518 0.033672486 0.006512209 0.004603681 0.010968800 -0.028690873 -0.008106264 0.008174004 0.015898622 0.006336665 -0.009646455 0.002545020 0.000040925 -0.031068362 -0.027036636 -0.013145193 -0.000333324 -0.007028568 -0.002677347 -0.012389628 -0.018241321 -0.007709438 0.006048790 0.001648402 0.006193420 0.010564192 -0.001437681 -0.000148918 -0.008480096 -0.017596453 -0.000872575 -0.011383827 0.017113353 -0.001415930 -0.012620045 -0.009802861 0.019035362 -0.003428512 -0.008595451 -0.000221370 -0.003654350 0.008445876 -0.000097406 -0.014785618 0.002192701 -0.000988700 0.002679831 0.005057228 0.001970226 -0.004040473 -0.004053217 -0.001829581 0.004875782 -0.002991009 -0.000490459 0.005869663 -0.002645027 0.002846550 0.004823991 0.003221309 0.004520062 0.006889048 -0.002021165 0.000189256 0.009241482 0.002204554 0.000657193 -0.003499377 -0.005266401 -0.000013303 -0.002163677 0.005804924 -0.000429289 -0.006626982 0.000817922 -0.000470246 0.004135275 0.004092788 -0.010065483 0.072011035 0.013669611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.39035227987 -1180.39049164329 -0.000139363421 -1180.39049057481 0.000001068482 -1180.39062366752 -0.000133092707 -1180.39062084424 0.000002823278 -1180.39062428989 -0.000003445652 -1180.39062426585 0.000000024042 -1180.39062431693 -0.000000051082 -1180.39062431844 -0.000000001506 -1180.39062431893 -0.000000000489 -1180.39062431893 0.000000000001 -1180.39062431894 -0.000000000014 -1180.39062432 12 1.175521869847e+03 -5.471885553046e+03 1.764299817205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.120782 -18.820395 -18.775896 -14.014608 -10.048618 -9.980704 -9.951393 -9.951140 -9.937011 -9.936081 -9.931183 -9.925905 -9.921148 -9.919099 -9.918363 -9.918319 -9.916660 -9.915491 -9.914357 -7.722056 -5.743823 -5.739869 -5.733219 -1.025697 -0.945861 -0.897034 -0.796840 -0.786919 -0.739009 -0.730420 -0.703473 -0.687136 -0.671044 -0.655550 -0.593347 -0.571296 -0.559603 -0.552675 -0.533655 -0.516654 -0.476595 -0.458461 -0.445886 -0.442596 -0.435166 -0.422462 -0.412104 -0.405843 -0.399065 -0.390831 -0.387333 -0.384117 -0.378380 -0.363475 -0.356582 -0.346719 -0.341660 -0.331781 -0.322930 -0.313562 -0.308342 -0.303996 -0.284989 -0.275322 -0.254817 -0.241732 -0.237959 -0.235120 -0.217444 -0.207274 -0.096237 -0.062913 -0.049855 -0.046155 -0.032326 -0.023593 0.005143 0.030355 0.034157 0.087458 0.096117 0.099491 0.102105 0.103578 0.117088 0.123362 0.130541 0.136849 0.149311 0.151211 0.154240 0.159268 0.162262 0.174208 0.180162 0.196284 0.206641 0.210134 0.216517 0.232722 0.241680 0.245405 0.253537 0.259092 0.268776 0.274503 0.289835 0.300403 0.308156 0.315614 0.320808 0.323256 0.325462 0.328645 0.331927 0.343626 0.350608 0.353297 0.357882 0.359612 0.370720 0.374975 0.378053 0.379992 0.381726 0.387518 0.396205 0.405449 0.408828 0.411175 0.415874 0.422281 0.423659 0.437259 0.444677 0.461924 0.471552 0.476552 0.483556 0.498342 0.506666 0.511225 0.521762 0.542876 0.556349 0.574817 0.583116 0.600424 0.602717 0.610508 0.619535 0.633086 0.636522 0.641964 0.649645 0.654529 0.668162 0.677035 0.702965 0.714403 0.722931 0.750419 0.772410 0.796521 0.797453 0.820730 0.854410 0.881800 0.895817 0.906359 0.929112 0.938116 0.941508 0.958512 0.975985 0.981109 0.992296 1.004066 1.032546 1.045918 1.061861 1.066079 1.109272 1.121936 1.134073 1.180217 1.189293 1.208890 1.273319 1.293826 1.317133 1.335945 1.429451 1.474814 1.494722 1.581431 1.650555 5.091313 5.135573 5.263231 7.515636 22.261849 22.357462 22.413598 22.499412 22.537853 22.547404 22.571017 22.595400 22.622038 22.647025 22.672028 22.686138 22.700647 22.766787 22.775186 31.554180 41.437738 41.507762 191.791784 121.095794 29.116237 29.117200 22.045098 15.957875 15.953976 15.953760 15.952885 15.956225 15.953816 15.954824 15.954259 15.954428 15.956007 15.954411 15.955795 15.955542 15.954470 15.954781 18.392566 17.454657 17.459779 17.470992 2.514046 2.857303 1.841377 1.520132 1.538383 1.964647 1.630639 1.603062 1.610655 1.847094 1.788165 1.696128 1.699495 1.541823 1.545780 1.723177 1.421545 1.187981 1.483451 1.537270 1.360532 1.496688 2.126722 1.472350 1.333017 1.403210 1.496051 1.160499 1.232251 1.541686 1.481006 1.662071 1.906876 1.220689 1.680884 1.471824 1.423603 1.170191 1.622442 2.386434 1.445149 1.319060 2.222659 1.172704 1.973866 1.566245 1.384696 1.611696 2.234669 1.411939 1.441786 1.669728 2.050184 1.745196 1.754290 2.294284 1.644558 1.403816 1.413174 1.549498 1.636323 1.679593 1.144931 1.297820 1.228454 1.328163 1.396520 1.328741 1.555856 1.614599 1.362548 1.412114 1.395568 1.083550 1.457612 1.242496 1.548072 1.347525 1.524877 1.377970 1.327278 1.372660 1.523141 1.579391 1.304573 1.515329 1.390144 1.772056 1.569971 1.647534 1.806301 1.958105 1.917125 1.628882 1.862199 1.883605 1.899371 1.788935 1.794600 1.535477 1.591716 1.944946 1.661510 1.928301 1.706630 1.813468 2.006514 2.166657 2.221973 2.119090 2.196553 2.033273 1.782598 2.524229 1.817304 2.451715 2.108437 1.863363 2.549697 2.169886 2.281835 2.243092 2.601445 2.747461 2.476819 2.464743 2.802275 3.304545 2.140501 2.189474 2.423495 2.420837 2.033998 2.609425 2.040027 2.468235 2.531342 2.234081 2.521899 2.850744 2.527503 2.631971 2.691415 2.757192 2.685179 2.784159 2.854707 3.021812 2.701279 2.924438 2.807950 2.918321 2.930173 2.858643 2.908828 2.978149 3.016395 2.915205 2.896799 2.753790 2.689240 2.829796 3.042812 2.593916 2.706781 2.786228 2.781896 2.752407 2.729811 2.973463 2.963668 4.061836 4.816957 5.097722 13.839225 13.881334 13.866330 29.841211 57.410458 57.409528 57.401690 57.411634 57.411934 57.406143 57.406918 57.399995 57.399577 57.385410 57.397128 57.394188 57.398440 57.380486 57.384072 80.067323 105.854744 105.844363 495.386987 1.175521869847D+03 PT9601.200S Sat May 6 23:34:07 2017 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.354353 -0.393736 -0.204468 0.010251 -0.394751 0.275464 0.558976 -0.448757 -0.414496 -0.343998 -0.396667 -0.690917 0.486802 -0.382485 -0.353559 0.176944 -0.235173 -0.247803 -0.239211 0.251653 0.259991 0.242267 0.262348 0.260987 0.273987 0.242738 0.236122 0.234496 0.236939 0.381702 0.00000 -9.98070 -9.95139 -9.95114 -9.93701 -9.93608 -9.93118 -9.92591 -9.92115 -9.91910 -9.91836 -9.91832 -9.91666 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74108 1.22728 0.97882 1.00600 1.08710 0.86787 1.79055 1.79815 1.80612 0.21159 0.21051 0.20970 0.60377 0.70014 0.79642 0.33142 0.57270 0.83705 1.13239 0.85935 0.95786 0.88225 1.20147 1.13158 1.10642 0.44527 0.36221 0.32740 1.13255 0.85916 0.97809 0.85094 1.07780 1.12258 1.17335 0.37209 0.29547 0.36964 1.15973 0.83029 0.88348 0.75191 0.95524 1.06971 0.90709 -0.00245 0.18680 0.28249 1.17440 0.81381 0.74249 0.68081 0.89971 0.86326 0.82807 0.06563 0.03235 0.25522 1.17437 0.81395 0.76837 0.33437 0.86005 0.90559 0.82666 -0.01702 -0.16866 0.17560 1.17441 0.81402 0.75561 0.40070 0.87511 0.90423 0.79383 -0.13436 -0.21713 0.17270 1.17434 0.81401 0.74700 0.56938 0.89873 0.92724 0.80152 0.10876 0.20055 0.23120 1.17457 0.81377 0.76146 0.67637 0.92403 0.80537 0.78971 -0.05674 0.20191 0.25721 1.17437 0.81404 0.75243 0.55411 0.91498 0.92451 0.77689 0.01931 0.18323 0.22893 1.17437 0.81406 0.75135 0.55577 0.93173 0.90627 0.77982 0.11777 0.09953 0.21522 1.17419 0.81415 0.72400 0.72053 0.87093 0.96687 0.87238 0.09983 0.25058 0.13121 1.17434 0.81385 0.75387 0.45197 0.88552 0.92017 0.80598 -0.20001 -0.25770 0.15461 1.17439 0.81399 0.75559 0.56041 0.92567 0.92188 0.75823 0.07830 0.17763 0.21270 1.17438 0.81400 0.75226 0.56111 0.92608 0.91102 0.77397 0.07556 0.13362 0.23541 1.17472 0.81393 0.81292 0.24292 0.76773 0.79350 0.84873 0.15289 0.05557 0.12571 1.17441 0.81413 0.75486 0.53003 0.92012 0.91582 0.77007 0.01132 0.09489 0.23514 1.17441 0.81412 0.75489 0.52839 0.91610 0.91956 0.77071 0.01295 0.11966 0.22172 1.17444 0.81415 0.75806 0.52805 0.93957 0.89564 0.76046 0.15061 -0.00111 0.21554 0.51397 0.23326 0.51211 0.22758 0.51196 0.22346 0.50521 0.24456 0.50962 0.24644 0.51160 0.21239 0.51500 0.25104 0.51539 0.25260 0.51550 0.25401 0.51535 0.25143 0.47277 0.14835 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.223747 -0.406226 -0.231647 -0.024282 -0.355744 0.326724 0.460877 -0.472724 -0.347645 -0.342807 -0.345884 -0.624668 0.497410 -0.378786 -0.357424 0.211384 -0.220795 -0.232504 -0.235401 0.252777 0.260309 0.264577 0.250227 0.243943 0.276018 0.233960 0.232002 0.230490 0.233217 0.378874 0.00000 -2.77697750e-01 6.80574375e-01 2.18539643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7058 1.7298 0.5555 1.9491 -96.1482 -112.8657 -117.5722 6.3039 3.3748 0.6943 12.7138 -4.0037 -8.7102 6.3039 3.3748 0.6943 -96.2206 -28.5945 -32.4530 -26.5563 59.6409 -21.0372 36.7509 -0.7270 -6.8352 -30.1411 -8753.3837 -920.9072 -355.3586 542.5198 -16.1381 162.4617 -63.1444 -72.2490 -108.6735 -1773.0576 -1631.2719 -220.2866 -109.4616 -1.5635 127.6198 0 -1180.3906243 4.373E-9 1.1E-5 9.4524057,-2.9766169,-6.4757888,4.6867977,2.5090515,0.5161804 C01 [X(C15H11N1O2S1)] -0.2776978 0.6805744 0.2185396 @ -0.000009466 0.000019181 0.000007771 -0.000007668 -0.000016420 0.000011350 0.000010939 -0.000032019 -0.000007014 -0.000000785 -0.000002464 0.000007522 0.000018349 -0.000021169 -0.000001767 -0.000003591 0.000008884 -0.000001383 -0.000013733 0.000014716 0.000010757 0.000009544 -0.000004994 0.000000136 -0.000006829 -0.000010321 -0.000009221 0.000002055 -0.000002423 -0.000007637 0.000000748 0.000005595 0.000000366 -0.000000417 -0.000035823 -0.000021686 -0.000004065 0.000003775 0.000000311 0.000000762 0.000001899 -0.000002494 0.000003056 -0.000001648 -0.000000397 -0.000004280 0.000068199 0.000000111 0.000000488 -0.000001051 -0.000000735 -0.000001549 0.000000118 0.000000277 0.000000077 0.000002973 0.000000246 -0.000002380 -0.000001029 0.000001167 -0.000001780 0.000000526 -0.000001380 0.000001001 -0.000004515 0.000002941 0.000003375 0.000004377 -0.000001374 0.000006246 0.000005652 0.000003056 -0.000000794 0.000000696 -0.000001152 -0.000000957 0.000000243 0.000001910 -0.000000272 0.000001777 -0.000001557 0.000000199 0.000000559 0.000001493 0.000000017 0.000001401 -0.000000536 0.000001710 -0.000006698 0.000008918 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,6,5,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000037535 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2309999999999 0 1 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,6,5,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30373.inp" -scrdir="/scratch/" chk=000037535-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037535 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000075 0.000023 0.013616 0.003827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.172274e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.6732175728 220 512 220 70 70 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 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,6,5,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.603474 0.000000 7.159263 2.323333 0.000000 2.700854 7.134907 6.832109 0.000000 1.806326 5.215984 5.449514 2.398001 0.000000 2.670566 5.822539 5.508344 1.402661 1.434485 0.000000 4.162876 3.358130 3.210493 4.233203 2.427209 2.835264 0.000000 2.894178 4.008190 4.459231 3.710461 1.407445 2.479734 1.414886 0.000000 1.878640 7.591618 7.652001 1.320520 2.537196 2.272686 4.832434 3.942104 0.000000 4.022663 5.390547 4.555699 2.503762 2.460175 1.416177 2.466351 2.863645 3.622466 0.000000 4.596905 4.215944 3.284437 3.756011 2.805247 2.434056 1.426386 2.462172 4.695725 1.405071 0.000000 5.443697 2.414776 2.477557 5.763284 3.833618 4.365447 1.530351 2.549650 6.317552 3.860994 2.561173 0.000000 2.911206 8.993738 9.084378 2.479351 3.975699 3.686238 6.299323 5.368878 1.467179 4.961789 6.120291 7.779957 0.000000 4.227542 9.889707 9.707313 2.926313 4.978857 4.317265 7.116035 6.384174 2.489658 5.360017 6.671556 8.638679 1.424797 0.000000 3.200834 9.648204 10.022531 3.758937 4.716946 4.786727 7.137604 6.017071 2.527398 6.149860 7.183319 8.538238 1.421442 2.453728 0.000000 6.375976 1.401146 1.249972 6.491519 4.756383 5.121416 2.520628 3.587129 7.135050 4.438083 3.129027 1.522515 8.583874 9.365091 9.392285 0.000000 5.366446 11.236883 11.100783 4.333764 6.315816 5.721413 8.507647 7.723095 3.785795 6.760773 8.079056 10.025653 2.456325 1.408018 2.825535 10.753177 0.000000 4.605691 11.027439 11.378759 4.935086 6.114206 6.084736 8.527756 7.425425 3.813039 7.403142 8.507576 9.941526 2.456983 2.828199 1.409849 10.778827 2.447739 0.000000 5.526595 11.761192 11.874488 5.170972 6.802808 6.481422 9.140276 8.182140 4.307867 7.670653 8.906086 10.618922 2.841063 2.449972 2.448672 11.402746 1.416104 1.414682 0.000000 3.126387 3.918207 4.878531 4.583489 2.185756 3.476481 2.180340 1.094557 4.566803 3.958168 3.454950 2.752650 5.903212 7.055315 6.326144 3.810361 8.331825 7.727801 8.631860 0.000000 4.836902 6.200386 5.053520 2.766092 3.448967 2.170445 3.465355 3.957214 4.051290 1.093659 2.186355 4.746410 5.213504 5.318902 6.524760 5.170694 6.670448 7.666186 7.734321 5.051751 0.000000 5.691295 4.259338 2.745685 4.663281 3.900338 3.429280 2.178720 3.445713 5.701645 2.169704 1.095321 2.746573 7.093515 7.528378 8.212726 2.982783 8.926964 9.511798 9.834164 4.348235 2.523793 0.000000 6.120950 3.222123 2.700777 6.225553 4.476212 4.842130 2.170215 3.294033 6.873546 4.162454 2.826079 1.105181 8.330426 9.113543 9.147437 2.127266 10.506357 10.537764 11.159171 3.558717 4.922754 2.732787 0.000000 5.406359 2.439244 3.312105 6.223648 4.034446 4.872307 2.177495 2.632261 6.570780 4.641277 3.470954 1.100567 7.998785 8.994473 8.591568 2.151708 10.346273 10.000942 10.805266 2.374245 5.614923 3.810857 1.793027 0.000000 4.546974 9.615253 9.192208 2.573701 4.896530 3.953915 6.787561 6.260138 2.673106 4.767659 6.144288 8.316764 2.170920 1.094228 3.437177 8.976357 2.186517 3.922242 3.449543 7.063254 4.541452 6.900057 8.725073 8.796654 0.000000 2.718544 9.200710 9.801839 4.085209 4.447487 4.846025 6.858814 5.612566 2.765661 6.258304 7.121627 8.162134 2.187511 3.451071 1.096595 9.056710 3.922106 2.171121 3.438681 5.744432 6.799846 8.193860 8.818035 8.083672 4.345354 0.000000 6.347046 11.975773 11.676658 4.987687 7.142825 6.390109 9.218435 8.545457 4.658907 7.283932 8.652184 10.747431 3.447267 2.170507 3.921014 11.425734 1.095479 3.440964 2.180523 9.225413 7.037726 9.419379 11.181498 11.145293 2.519393 5.017584 0.000000 5.176110 11.622931 12.140834 5.895865 6.822397 6.959235 9.249582 8.061390 4.696819 8.318119 9.351679 10.605850 3.447099 3.923494 2.172512 11.466729 3.441611 1.095296 2.180030 8.236943 8.652297 10.384821 11.232026 10.568655 5.017515 2.493666 4.347925 0.000000 6.585152 12.836914 12.956331 6.244414 7.895602 7.568432 10.235777 9.271435 5.403354 8.737744 9.988676 11.713896 3.936587 3.442045 3.441022 12.492412 2.183035 2.181036 1.095524 9.701214 8.759016 10.904785 12.251466 11.891796 4.357152 4.341641 2.513969 2.512794 0.000000 7.347703 0.996338 2.402659 7.726266 5.965226 6.454061 4.147799 4.852122 8.234860 5.936673 4.802200 3.283247 9.611736 10.445663 10.297801 1.970241 11.781951 11.653317 12.341895 4.827577 6.644587 4.711174 3.997369 3.421918 10.130660 9.888271 12.482247 12.264023 13.406974 0.000000 C15H11NO2S 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 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,6,5,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2447271 0.1291686 0.1209780 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= 9870 NPrTT= 50517 LenC2= 8172 LenP2D= 26255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 204 204 204 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1180.01749761515 -1179.83939930754 0.178098307608 -1180.21114013215 -0.371740824613 -1180.23058890070 -0.019448768545 -1180.37918489267 -0.148595991972 -1180.38750009091 -0.008315198238 -1180.39033461928 -0.002834528370 -1180.39052162042 -0.000187001147 -1180.39059126652 -0.000069646093 -1180.39059610570 -0.000004839187 -1180.39057294745 0.000023158253 -1180.39057294894 -0.000000001490 -1180.39057311087 -0.000000161928 -1180.39057330830 -0.000000197427 -1180.39057332805 -0.000000019752 -1180.39057332923 -0.000000001186 -1180.39057332932 -0.000000000083 -1180.39057332932 -0.000000000001 -1180.39057332932 0.000000000000 -1180.39057333 19 1.175522160977e+03 -5.471886167868e+03 1.764300215989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906176. 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= 24310 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= 1.13D-14 1.08D-09 XBig12= 1.02D+03 2.67D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 2.01D+02 2.97D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.48D+00 1.18D-01. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 6.87D-04 2.65D-03. 78 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 2.05D-07 4.61D-05. 18 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 1.95D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 3.23D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.474 8.356 184.841 -15.671 2.505 87.595 650.713 38.368 467.081 -42.225 9.646 135.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1750.700S Sat May 6 23:42:03 2017 -88.12078 -18.82039 -18.77589 -14.01460 -10.04861 -9.98070 -9.95139 -9.95113 -9.93700 -9.93608 -9.93118 -9.92590 -9.92115 -9.91910 -9.91836 -9.91832 -9.91666 -9.91549 -9.91435 -7.72205 -5.74382 -5.73986 -5.73321 -1.02569 -0.94586 -0.89703 -0.79684 -0.78692 -0.73901 -0.73042 -0.70347 -0.68714 -0.67104 -0.65555 -0.59335 -0.57130 -0.55960 -0.55267 -0.53365 -0.51665 -0.47659 -0.45846 -0.44588 -0.44259 -0.43516 -0.42246 -0.41210 -0.40584 -0.39906 -0.39083 -0.38733 -0.38412 -0.37838 -0.36347 -0.35658 -0.34672 -0.34166 -0.33178 -0.32293 -0.31356 -0.30834 -0.30399 -0.28499 -0.27532 -0.25482 -0.24173 -0.23796 -0.23512 -0.21744 -0.20727 -0.09624 -0.06291 -0.04985 -0.04615 -0.03232 -0.02360 0.00515 0.03035 0.03416 0.08746 0.09612 0.09950 0.10212 0.10359 0.11709 0.12336 0.13055 0.13686 0.14932 0.15122 0.15423 0.15927 0.16228 0.17422 0.18019 0.19630 0.20663 0.21014 0.21651 0.23274 0.24172 0.24542 0.25356 0.25911 0.26878 0.27455 0.28985 0.30043 0.30819 0.31565 0.32083 0.32326 0.32547 0.32866 0.33195 0.34362 0.35062 0.35330 0.35789 0.35963 0.37073 0.37501 0.37807 0.38000 0.38172 0.38752 0.39623 0.40546 0.40885 0.41119 0.41587 0.42229 0.42369 0.43728 0.44471 0.46196 0.47156 0.47656 0.48356 0.49832 0.50664 0.51122 0.52177 0.54287 0.55634 0.57482 0.58312 0.60045 0.60273 0.61052 0.61954 0.63307 0.63654 0.64196 0.64968 0.65451 0.66817 0.67705 0.70295 0.71440 0.72294 0.75042 0.77240 0.79652 0.79743 0.82074 0.85442 0.88180 0.89582 0.90638 0.92913 0.93813 0.94151 0.95854 0.97598 0.98112 0.99227 1.00407 1.03252 1.04591 1.06193 1.06613 1.10925 1.12193 1.13408 1.18023 1.18930 1.20892 1.27331 1.29384 1.31717 1.33595 1.42946 1.47483 1.49473 1.58143 1.65055 5.09131 5.13556 5.26324 7.51565 22.26185 22.35747 22.41361 22.49942 22.53786 22.54740 22.57103 22.59540 22.62205 22.64703 22.67203 22.68614 22.70066 22.76679 22.77519 31.55419 41.43774 41.50777 191.79179 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.223735 -0.406202 -0.231690 -0.024406 -0.355914 0.326877 0.461009 -0.472655 -0.347474 -0.342807 -0.346028 -0.624790 0.497327 -0.378726 -0.357456 0.211463 -0.220820 -0.232460 -0.235384 0.252740 0.260303 0.264582 0.250234 0.243977 0.276007 0.233987 0.232014 0.230477 0.233207 0.378874 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 S O O N C C C C C C C C C C C C C C C 0.223735 -0.027329 -0.231690 -0.024406 -0.355914 0.326877 0.461009 -0.219916 -0.347474 -0.082504 -0.081446 -0.130579 0.497327 -0.102719 -0.123469 0.211463 0.011194 -0.001983 -0.002176 0.00000 -3.05896994e-01 -7.02111322e-01 -3.67737605e-02 3.72473995e+02 8.35581961e+00 1.84840520e+02 -1.56708016e+01 2.50503459e+00 8.75947159e+01 -7.9556 -5.0839 -2.6416 -0.0012 0.0005 0.0008 20.0898 29.2045 36.6395 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 20.0237 29.1915 36.6069 41.1008 78.5597 97.3459 145.7206 192.1407 214.4657 225.8811 266.3050 322.0486 353.7792 387.4027 399.3529 409.3381 433.2188 466.8414 476.8357 506.5022 538.5082 572.1254 608.7556 611.8296 626.9197 638.4695 652.5730 682.9576 693.1325 717.4376 746.6059 779.0768 804.6959 830.5267 851.5454 858.3652 868.1166 892.4824 913.8847 935.6170 940.4112 971.7714 984.6200 988.0819 1003.9310 1026.0813 1040.1550 1059.9504 1086.5984 1129.5404 1173.8928 1178.6751 1188.8184 1196.4552 1203.1224 1260.9185 1270.6116 1294.6415 1321.0822 1321.8931 1377.6844 1383.1229 1414.4232 1436.3712 1452.1013 1459.1041 1470.4083 1527.0431 1563.3290 1583.4202 1607.0657 1616.1371 1662.6196 3019.6961 3104.2437 3126.0181 3134.1765 3145.8374 3147.5097 3150.4932 3162.1261 3172.6597 3172.7924 3507.7559 6.0848 7.0338 6.0890 6.2240 6.4406 5.8497 6.1643 5.6673 5.4533 5.5584 7.3794 5.8983 6.1290 4.1015 2.8066 3.3529 3.1068 4.7418 4.4950 6.4614 4.3157 3.2416 6.3930 3.7370 3.6896 8.6937 2.2784 4.5594 1.7587 5.2330 4.6514 1.8460 3.6393 2.2962 1.2575 1.9774 5.1988 1.9161 5.5396 1.4389 2.1998 1.3617 1.3800 6.2261 1.3349 2.1544 2.8188 2.0169 1.6001 1.5014 1.0605 1.2195 1.3770 2.5675 1.9002 1.8981 1.4347 2.5902 1.9408 1.5102 3.6476 7.5642 3.6084 2.3677 1.4568 1.9369 2.4325 7.7686 6.2313 6.0513 6.2880 6.9372 8.5806 1.0622 1.1000 1.0864 1.0878 1.0894 1.0928 1.0926 1.0965 1.0968 1.0996 1.0639 0.0014 0.0035 0.0048 0.0062 0.0234 0.0327 0.0771 0.1233 0.1478 0.1671 0.3083 0.3604 0.4520 0.3627 0.2637 0.3310 0.3435 0.6089 0.6022 0.9766 0.7374 0.6252 1.3958 0.8242 0.8544 2.0880 0.5717 1.2530 0.4978 1.5870 1.5276 0.6602 1.3884 0.9332 0.5373 0.8584 2.3084 0.8992 2.7259 0.7421 1.1462 0.7576 0.7882 3.5814 0.7927 1.3364 1.7969 1.3351 1.1131 1.1286 0.8611 0.9982 1.1466 2.1655 1.6206 1.7781 1.3647 2.5579 1.9957 1.5548 4.0791 8.5258 4.2533 2.8781 1.8098 2.4295 3.0987 10.6733 8.9728 8.9390 9.5681 10.6756 13.9750 5.7069 6.2454 6.2549 6.2960 6.3519 6.3785 6.3892 6.4595 6.5046 6.5220 7.7127 0.2146 2.1881 1.2176 0.4638 0.7506 0.3911 0.5182 1.2851 1.1124 0.2002 0.6189 5.4561 0.6805 2.4096 0.0270 2.5465 3.1448 13.4295 6.5103 2.4318 42.6375 23.6269 13.4121 26.8440 12.9963 40.5571 119.2826 19.8329 54.0131 13.4059 0.0676 55.6311 14.5652 46.3804 0.1956 4.3527 2.3051 7.4615 64.6581 4.8975 21.9879 1.6971 0.3375 0.3164 0.5229 6.3600 33.5300 197.5052 12.3310 18.2430 0.5020 29.1894 18.4007 8.9930 7.9784 5.9515 3.1809 10.3699 89.7221 15.9989 4.8969 0.2064 13.2642 21.8352 21.0698 20.4156 41.1236 26.0460 4.4545 3.9385 14.5504 27.4743 222.5780 13.2669 4.9479 7.3536 1.8512 1.7609 21.7021 7.1598 21.2317 6.4499 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