Gaussian 09 GINC-KIMIK2034 CBGUSER 000229190 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2284999999998 0 1 AuxInfo=1/0/N:21,22,18,20,14,15,11,12,19,16,13,10,17,8,7,6,9,4,5,2,3,1/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s4s5;s1;s10;s10;s8;s11s13;s12s13;;s9s16;s16;s7s16;s17;s18;s20s21;s11;s12;s14;s15;s6;s18;s19;s20;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9748.inp" -scrdir="/scratch/" chk=000229190.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 000229190 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 32 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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 1 1 1 1 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 18 19 20 20 21 21 22 2 3 6 10 9 9 7 27 19 13 33 34 17 11 12 14 23 15 24 14 15 25 26 17 18 19 20 21 28 29 22 30 22 31 32 1.4392 1.4494 1.7656 1.696 1.2223 1.2212 1.3432 1.0319 1.3089 1.3848 1.0046 1.0045 1.4762 1.4059 1.4063 1.386 1.0975 1.385 1.0986 1.4205 1.4215 1.0859 1.0861 1.4111 1.4096 1.4731 1.4102 1.392 1.0939 1.1033 1.3897 1.0964 1.4034 1.0918 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 7 6 13 13 33 4 4 5 1 1 11 10 10 14 10 10 15 8 8 14 11 11 13 12 12 13 17 17 18 9 9 16 16 16 21 7 7 16 17 17 22 18 18 22 20 20 21 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 6 10 6 10 10 7 27 27 19 33 34 34 5 17 17 11 12 12 14 23 23 15 24 24 14 15 15 13 25 25 13 26 26 18 19 19 16 20 20 21 28 28 16 29 29 22 30 30 22 31 31 21 32 32 120.0873 107.7919 111.499 100.1461 110.8623 104.6528 114.6693 122.4239 122.6552 121.4067 120.9949 120.9932 116.398 123.8699 117.0564 119.0705 120.48 120.0608 119.4591 120.9284 119.5599 119.5116 120.9683 119.4688 119.5626 120.0093 119.9457 120.0271 119.3212 120.2594 120.419 119.2957 120.3012 120.4024 118.2632 121.9282 119.8045 122.6788 116.7062 120.6114 120.9068 118.8755 120.2177 117.969 126.5018 115.5268 120.095 119.1976 120.707 120.3725 119.8897 119.7377 119.7487 120.1618 120.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 6 6 1 27 6 6 33 33 34 34 4 4 5 5 1 1 12 12 1 1 11 11 10 10 23 23 10 10 24 24 8 8 15 15 8 8 14 14 18 18 19 19 17 17 19 19 17 17 18 18 9 9 16 16 16 16 28 28 17 17 30 30 18 18 31 31 1 1 1 1 1 1 1 1 1 1 1 1 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 7 7 19 19 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 27 7 27 7 27 11 12 11 12 11 12 19 19 16 29 14 15 14 15 16 20 16 20 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 9 20 9 20 21 28 21 28 7 29 7 29 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 32 57.6614 -116.7145 -176.0186 9.6055 -61.1377 124.4864 -35.5828 144.3784 -172.1954 7.7658 80.6768 -99.3619 -177.3136 -2.9522 -179.7861 -0.3921 -173.2695 8.2654 -8.2727 173.2622 -160.9743 18.3346 19.6526 -161.0385 -179.9031 0.0201 0.1354 -179.9414 179.9337 -0.2677 -0.1046 179.6939 -0.1157 -179.8879 179.9611 0.1888 0.0554 179.7582 -179.7429 -0.0402 -178.3988 1.3732 0.0651 179.837 178.4296 -1.2728 -0.0352 -179.7376 179.4781 0.1955 -1.2587 179.4587 0.1929 -179.7779 -179.0865 0.9428 138.3679 -41.0924 -42.38 138.1598 -179.8601 -0.0724 -0.536 179.2517 -0.2456 179.702 179.7247 -0.3276 0.4828 -179.5767 -179.3017 0.6388 -0.0965 179.963 179.9558 0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10847 LenP2D= 33919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.57D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00361 0.00431 0.00693 0.01597 0.01683 0.01810 0.01842 0.01869 0.01892 0.01929 0.01942 0.02001 0.02009 0.02022 0.02032 0.02073 0.02088 0.02094 0.02108 0.02117 0.02137 0.02152 0.02163 0.02167 0.02223 0.02841 0.04113 0.07233 0.10188 0.10466 0.12871 0.13316 0.13941 0.15873 0.15990 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16010 0.16036 0.16279 0.17198 0.20914 0.21849 0.21994 0.22019 0.22488 0.22631 0.23089 0.23893 0.24362 0.24688 0.25000 0.25037 0.25183 0.25480 0.27848 0.30355 0.33306 0.33841 0.33962 0.34135 0.34375 0.34626 0.34877 0.35281 0.35316 0.35899 0.36166 0.39460 0.39925 0.40917 0.41339 0.42579 0.43254 0.43752 0.43869 0.45308 0.46070 0.46170 0.46618 0.46903 0.47187 0.48204 0.49605 0.50882 0.61085 0.67493 0.70818 0.93157 0.94603 0.97666 RFO step: Lambda=-5.77825433D-08. 1 2 3 0.00207238 0.00000127 0.00000000 0.00000064 0.00000028 0.00000028 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 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 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 3.06783 3.07438 3.66547 3.49732 2.44447 2.44982 2.52827 1.96962 2.50889 2.62107 1.92055 1.92053 2.80687 2.65969 2.66078 2.65316 2.06821 2.65222 2.06855 2.70221 2.70343 2.07083 2.07071 2.71242 2.70398 2.77806 2.68185 2.64903 2.06655 2.07111 2.64994 2.06447 2.68254 2.06974 2.06806 2.15100 1.91071 1.89866 1.73524 1.93239 1.79811 2.01678 1.88406 2.15259 2.12069 2.11159 2.11199 2.05959 2.13471 2.05967 2.08880 2.06625 2.06993 2.14691 2.06575 2.09777 2.11948 2.06532 2.10265 2.11503 2.10262 2.10037 2.08019 2.10392 2.08945 2.08982 2.10425 2.08865 2.09028 2.02762 2.18705 2.06851 2.15427 2.00588 2.12304 2.13425 2.04003 2.10889 2.07096 2.13831 2.07382 2.10049 2.06156 2.12114 2.09833 2.08909 2.09576 2.08262 2.09452 2.10604 0.61963 -1.87040 2.89551 0.40548 -1.39831 2.39485 -0.32267 2.80426 -2.73809 0.38883 1.70388 -1.45237 -2.81336 -0.43398 -3.10724 0.02002 3.13631 0.00101 -0.00114 -3.13644 -3.00316 0.13681 0.14409 -2.99912 3.12862 0.00754 0.00238 -3.11870 -3.12773 -0.00659 -0.00152 3.11961 0.00245 -3.13766 3.12326 -0.01685 -0.00416 3.13501 -3.12515 0.01402 3.13988 -0.00320 -0.00793 3.13218 -3.13899 0.00503 0.00881 -3.13036 3.13837 -0.00149 -0.00106 -3.14092 0.00638 3.14112 -3.13723 -0.00248 3.06423 -0.06358 -0.07515 3.08023 3.13926 -0.00178 -0.00392 3.13823 -0.00586 3.13181 -3.14034 -0.00267 0.00460 -3.13387 -3.13756 0.00715 0.00017 3.13862 -3.13749 0.00096 -0.00005 0.00013 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 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 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00007 0.00002 -0.00014 0.00000 0.00002 0.00021 0.00002 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00008 0.00026 0.00005 -0.00040 0.00001 0.00019 0.00022 -0.00034 -0.00008 -0.00028 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00006 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0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00044 -0.00024 -0.00062 -0.00042 -0.00073 -0.00053 -0.00029 -0.00031 -0.00025 -0.00028 0.00017 0.00014 0.00014 -0.00023 -0.00016 -0.00030 0.00036 0.00043 -0.00034 -0.00027 0.00105 0.00095 0.00118 0.00109 0.00000 -0.00008 0.00004 -0.00005 0.00000 0.00006 -0.00003 0.00003 -0.00003 -0.00005 0.00006 0.00004 0.00003 0.00003 -0.00004 -0.00004 0.00009 0.00011 0.00002 0.00004 -0.00009 -0.00009 -0.00002 -0.00002 -0.00015 -0.00005 -0.00017 -0.00007 0.00004 0.00001 0.00006 0.00003 -0.00127 -0.00113 -0.00128 -0.00115 0.00011 0.00007 0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00000 0.00004 0.00004 0.00008 0.00009 -0.00005 -0.00006 -0.00001 -0.00002 3.06772 3.07459 3.66536 3.49723 2.44446 2.44982 2.52844 1.96965 2.50901 2.62106 1.92054 1.92052 2.80674 2.65967 2.66077 2.65317 2.06821 2.65223 2.06855 2.70222 2.70343 2.07082 2.07070 2.71243 2.70398 2.77799 2.68182 2.64903 2.06654 2.07111 2.64995 2.06447 2.68252 2.06974 2.06805 2.15096 1.91100 1.89872 1.73478 1.93237 1.79831 2.01705 1.88366 2.15257 2.12041 2.11160 2.11199 2.05958 2.13479 2.05960 2.08878 2.06630 2.06984 2.14694 2.06573 2.09787 2.11940 2.06531 2.10265 2.11504 2.10259 2.10037 2.08021 2.10391 2.08945 2.08982 2.10424 2.08865 2.09029 2.02761 2.18699 2.06858 2.15422 2.00588 2.12308 2.13422 2.04010 2.10884 2.07092 2.13833 2.07384 2.10046 2.06161 2.12112 2.09836 2.08906 2.09576 2.08262 2.09452 2.10605 0.61919 -1.87063 2.89489 0.40507 -1.39904 2.39432 -0.32295 2.80395 -2.73835 0.38855 1.70406 -1.45223 -2.81321 -0.43421 -3.10740 0.01972 3.13668 0.00144 -0.00148 -3.13671 -3.00211 0.13776 0.14528 -2.99803 3.12862 0.00746 0.00242 -3.11875 -3.12773 -0.00653 -0.00156 3.11965 0.00242 -3.13771 3.12332 -0.01681 -0.00414 3.13503 -3.12519 0.01398 3.13997 -0.00309 -0.00791 3.13222 -3.13908 0.00494 0.00879 -3.13038 3.13822 -0.00155 -0.00123 -3.14099 0.00642 3.14114 -3.13717 -0.00245 3.06296 -0.06471 -0.07644 3.07908 3.13937 -0.00171 -0.00391 3.13820 -0.00585 3.13178 -3.14030 -0.00267 0.00464 -3.13383 -3.13749 0.00723 0.00012 3.13856 -3.13750 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000014 0.007324 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.947441e-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 R33 R34 R35 1 1 1 1 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 18 19 20 20 21 21 22 2 3 6 10 9 9 7 27 19 13 33 34 17 11 12 14 23 15 24 14 15 25 26 17 18 19 20 21 28 29 22 30 22 31 32 1.6234 1.6269 1.9397 1.8507 1.2936 1.2964 1.3379 1.0423 1.3276 1.387 1.0163 1.0163 1.4853 1.4074 1.408 1.404 1.0945 1.4035 1.0946 1.43 1.4306 1.0958 1.0958 1.4354 1.4309 1.4701 1.4192 1.4018 1.0936 1.096 1.4023 1.0925 1.4195 1.0953 1.0944 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 7 6 13 13 33 4 4 5 1 1 11 10 10 14 10 10 15 8 8 14 11 11 13 12 12 13 17 17 18 9 9 16 16 16 21 7 7 16 17 17 22 18 18 22 20 20 21 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 6 10 6 10 10 7 27 27 19 33 34 34 5 17 17 11 12 12 14 23 23 15 24 24 14 15 15 13 25 25 13 26 26 18 19 19 16 20 20 21 28 28 16 29 29 22 30 30 22 31 31 21 32 32 123.2434 109.4756 108.7853 99.4217 110.718 103.024 115.5532 107.9485 123.3342 121.5065 120.9852 121.0084 118.006 122.3097 118.0101 119.6793 118.3874 118.5983 123.0087 118.3587 120.1935 121.4371 118.3344 120.4729 121.182 120.471 120.3421 119.186 120.5456 119.7166 119.7378 120.5648 119.6709 119.7642 116.174 125.309 118.5169 123.4303 114.9283 121.6413 122.2834 116.885 120.8304 118.6575 122.5164 118.8212 120.349 118.1186 121.5324 120.2254 119.6962 120.0781 119.3256 120.007 120.6671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 6 6 1 27 6 6 33 33 34 34 4 4 5 5 1 1 12 12 1 1 11 11 10 10 23 23 10 10 24 24 8 8 15 15 8 8 14 14 18 18 19 19 17 17 19 19 17 17 18 18 9 9 16 16 16 16 28 28 17 17 30 30 18 18 31 1 1 1 1 1 1 1 1 1 1 1 1 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 7 7 19 19 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 27 7 27 7 27 11 12 11 12 11 12 19 19 16 29 14 15 14 15 16 20 16 20 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 9 20 9 20 21 28 21 28 7 29 7 29 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 35.502 -107.166 165.9005 23.2325 -80.117 137.215 -18.4874 160.6724 -156.8813 22.2785 97.6254 -83.2148 -161.1934 -24.8652 -178.0317 1.1472 179.6974 0.0578 -0.0653 -179.705 -172.0685 7.8385 8.256 -171.837 179.2567 0.4321 0.1364 -178.6882 -179.2057 -0.3778 -0.0872 178.7407 0.1403 -179.7745 178.9496 -0.9653 -0.2385 179.6227 -179.0577 0.8035 179.9019 -0.1833 -0.4543 179.4605 -179.8509 0.288 0.5049 -179.3562 179.8154 -0.0856 -0.0605 -179.9614 0.3654 179.9731 -179.7499 -0.1422 175.5672 -3.6426 -4.306 176.4842 179.8664 -0.1017 -0.2248 179.8071 -0.3358 179.4395 -179.9283 -0.153 0.2638 -179.5575 -179.7692 0.4095 0.0095 179.8296 -179.765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2284999999998 AuxInfo=1/0/N:21,22,18,20,14,15,11,12,19,16,13,10,17,8,7,6,9,4,5,2,3,1/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s4s5;s1;s10;s10;s8;s11s13;s12s13;;s9s16;s16;s7s16;s17;s18;s20s21;s11;s12;s14;s15;s6;s18;s19;s20;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439194 0.000000 1.449444 2.502739 0.000000 7.625838 8.245412 8.402864 0.000000 6.099747 6.798872 6.686750 2.156155 0.000000 1.765554 2.596403 2.473798 6.120168 4.426807 0.000000 2.626966 3.037873 3.696536 5.228687 3.808192 1.343189 0.000000 5.884890 6.549846 6.538543 8.649459 8.421433 6.566252 6.475237 0.000000 6.574737 7.147448 7.360149 1.222317 1.221155 5.009573 4.113096 8.297820 0.000000 1.695971 2.595506 2.593851 7.463636 6.301133 2.740145 3.136828 4.188960 6.586457 0.000000 2.696592 3.040608 3.887302 7.234437 6.415103 3.445303 3.280724 3.686442 6.437577 1.405868 0.000000 2.691381 3.807459 2.925007 7.963943 6.835457 3.630600 4.213149 3.685519 7.200123 1.406323 2.428765 0.000000 4.500386 5.205545 5.193509 8.019058 7.513991 5.233643 5.229115 1.384789 7.502210 2.804423 2.422236 2.421901 0.000000 3.987102 4.394571 5.019681 7.518882 7.029950 4.660550 4.404475 2.429622 6.911726 2.429116 1.386044 2.810107 1.420489 0.000000 3.982921 4.962623 4.306633 8.232742 7.420804 4.800618 5.145784 2.429704 7.636517 2.429105 2.810652 1.385022 1.421479 2.461553 0.000000 4.984609 5.142628 6.074632 3.584304 2.859954 3.643987 2.385780 7.584592 2.533747 5.202226 4.865158 6.221642 6.588097 5.627900 6.849514 0.000000 6.178928 6.481708 7.188265 2.305391 2.328575 4.753199 3.587154 8.053036 1.476222 6.216161 5.841814 7.067075 7.216452 6.378646 7.531311 1.411098 0.000000 5.216286 5.000217 6.476395 4.711556 4.253635 4.223895 2.917930 7.762926 3.799996 5.434885 4.843625 6.631133 6.788875 5.615540 7.233377 1.409612 2.421151 0.000000 3.877210 4.260945 4.786272 4.172237 2.690674 2.312972 1.308934 7.327189 2.987347 4.358016 4.412007 5.311545 6.179647 5.378058 6.147122 1.473100 2.521880 2.494243 0.000000 7.318666 7.473077 8.430343 2.697396 3.546445 6.019300 4.767476 8.644118 2.457435 7.239865 6.647314 8.130412 7.950925 7.028759 8.462914 2.450794 1.410184 2.796807 3.811630 0.000000 6.514471 6.221508 7.818689 4.908500 5.011256 5.596198 4.273143 8.373894 4.267680 6.572654 5.784898 7.745710 7.562041 6.342672 8.192649 2.437262 2.793198 1.391966 3.778141 2.415854 0.000000 7.463667 7.363548 8.706271 4.079101 4.731139 6.370892 5.042680 8.799224 3.745836 7.397652 6.626035 8.435342 8.113417 7.016864 8.766897 2.825616 2.425934 2.425431 4.298478 1.389679 1.403441 0.000000 2.852962 2.731926 4.238486 7.112928 6.321459 3.423919 2.977748 4.576009 6.254689 2.168712 1.097493 3.422368 3.418818 2.150412 3.908095 4.342630 5.439070 4.058286 4.068240 6.146464 4.962601 5.945861 0.000000 2.842704 4.098887 2.504990 8.390556 7.065720 3.749980 4.617765 4.576614 7.595535 2.169048 3.422697 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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 0.74090 1.22758 0.97492 1.00615 1.15738 0.36591 1.79844 1.80128 1.79982 0.20855 0.20775 0.20749 0.72953 0.76771 0.75056 0.38297 0.42791 0.26635 1.13254 0.85903 0.96045 1.01565 1.18574 1.15836 1.06687 0.42534 0.38185 0.32345 1.13251 0.85906 0.95563 1.02055 1.11983 1.20598 1.09272 0.38120 0.43956 0.37256 1.13260 0.85894 0.98167 0.90952 1.06237 0.95513 1.33197 0.32946 0.21184 0.41156 1.13259 0.85895 0.98026 0.90868 1.02805 1.15520 1.17224 0.30746 0.32758 0.32517 1.15924 0.83111 0.81394 0.84186 0.94441 1.15252 0.97874 0.18702 0.43163 0.32404 1.15977 0.83030 0.89299 0.71912 0.90278 0.87342 1.12955 -0.06783 0.20941 0.24658 1.15903 0.83137 0.81568 0.75163 1.08975 0.98696 1.08743 0.36336 0.22824 0.35853 1.15949 0.83053 0.89977 0.56698 0.98205 0.97644 1.02542 0.22873 0.10513 0.19033 1.17411 0.81399 0.74249 0.52375 0.92498 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0.03219 0.50862 0.22404 0.50743 0.21427 0.51730 0.24346 0.51707 0.24299 0.47751 0.17998 0.51128 0.21609 0.50304 0.22666 0.50692 0.21477 0.51641 0.24241 0.51663 0.24027 0.50024 0.18665 0.50031 0.18637 0.2630 6.2213 3.8604 7.3264 -120.4521 -134.3726 -138.3929 31.0996 -13.0195 15.5261 10.6204 -3.3001 -7.3204 31.0996 -13.0195 15.5261 1.2526 168.9740 152.7407 36.3345 125.6048 80.6030 23.7605 8.4991 57.9854 -12.9890 -6884.8061 -2190.4686 -1819.8137 493.7455 -761.4071 634.6040 56.7786 -696.1073 4.5669 -1502.9635 -1605.4808 -651.4102 20.4741 -122.6122 192.3186 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 0 308.2284999999998 AuxInfo=1/0/N:21,22,18,20,14,15,11,12,19,16,13,10,17,8,7,6,9,4,5,2,3,1/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s4s5;s1;s10;s10;s8;s11s13;s12s13;;s9s16;s16;s7s16;s17;s18;s20s21;s11;s12;s14;s15;s6;s18;s19;s20;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623425 0.000000 1.626893 2.859724 0.000000 8.410041 8.612780 9.183262 0.000000 6.554605 6.950036 7.113504 2.268604 0.000000 1.939686 2.915069 2.728062 6.594692 4.684603 0.000000 2.791264 3.184836 3.941601 5.698775 4.077721 1.337901 0.000000 6.036902 6.732745 6.782920 11.688530 10.479119 6.756295 6.989957 0.000000 7.120173 7.339958 7.906935 1.293559 1.296387 5.315059 4.424250 10.634484 0.000000 1.850705 2.827656 2.863950 9.109400 7.453285 2.967401 3.545213 4.186265 7.868201 0.000000 2.807630 3.089215 4.110454 9.321079 7.924427 3.803834 3.926517 3.726473 8.122887 1.407447 0.000000 2.811101 4.094314 3.158117 9.731484 8.006903 3.649635 4.441592 3.725617 8.523993 1.408024 2.474386 0.000000 4.649901 5.392023 5.440786 10.722361 9.378455 5.436928 5.740456 1.387008 9.604852 2.799258 2.461016 2.461386 0.000000 4.114314 4.476850 5.247443 10.142947 8.887477 4.980062 5.057043 2.445419 9.008252 2.414393 1.403990 2.841901 1.429950 0.000000 4.116113 5.218698 4.541750 10.520703 8.961192 4.863535 5.465502 2.444407 9.370878 2.414159 2.841410 1.403495 1.430595 2.467082 0.000000 5.152355 5.157764 6.304602 3.710003 2.923660 3.656413 2.407446 8.556850 2.572069 5.744205 5.766991 6.634872 7.483883 6.689374 7.448728 0.000000 6.519940 6.539041 7.565524 2.384146 2.407009 4.900139 3.751357 9.773671 1.485330 7.132264 7.165724 7.944333 8.766165 8.020542 8.721566 1.435350 0.000000 5.189583 4.898199 6.585914 4.811909 4.341682 4.127793 2.792923 8.049946 3.832945 5.540886 5.222241 6.591619 7.043895 6.059060 7.269518 1.430886 2.433011 0.000000 4.039984 4.357424 4.996532 4.385538 2.797430 2.325757 1.327645 8.051831 3.103597 4.832171 5.181100 5.616069 6.870666 6.224578 6.590171 1.470084 2.580809 2.493411 0.000000 7.619621 7.460992 8.789657 2.699970 3.636241 6.139284 4.896984 10.427035 2.448914 8.104576 7.930381 8.982587 9.517219 8.679855 9.648392 2.492290 1.419173 2.812036 3.869872 0.000000 6.502193 6.059146 7.945905 4.976656 5.119208 5.527425 4.193911 8.824426 4.296023 6.733253 6.218764 7.798885 7.949976 6.899101 8.347887 2.480958 2.814631 1.401808 3.799663 2.435441 0.000000 7.619329 7.263080 8.962278 4.100199 4.840812 6.406558 5.080414 10.003902 3.757887 7.940441 7.529419 8.926631 9.160863 8.193243 9.490079 2.880712 2.447755 2.446143 4.349050 1.402287 1.419538 0.000000 2.918614 2.617740 4.413646 9.059961 7.765129 3.886007 3.753876 4.625659 7.867515 2.174422 1.094452 3.456518 3.462159 2.184462 3.935370 5.388704 6.797024 4.670730 4.971247 7.464026 5.585767 6.952895 0.000000 2.929398 4.423977 2.711769 9.790596 7.914866 3.620929 4.657406 4.622005 8.582769 2.178072 3.458578 1.094631 3.461064 3.936160 2.181488 6.926453 8.179165 7.089456 5.744114 9.327586 8.374639 9.421241 4.347190 0.000000 4.974918 5.065085 6.216262 10.510914 9.441758 5.795776 5.674752 2.687966 9.426213 3.411636 2.167345 3.937720 2.190927 1.095835 3.460786 7.030787 8.319894 6.205826 6.776100 8.815415 6.848861 8.167902 2.518145 5.031954 0.000000 4.977371 6.195648 5.138747 11.150071 9.565263 5.618238 6.310282 2.686509 10.033635 3.411207 3.937162 2.166358 2.191744 3.460799 1.095774 8.273676 9.487816 8.190815 7.363509 10.448049 9.275327 10.360300 5.031078 2.512760 4.368034 0.000000 2.468755 3.474696 2.649731 6.576710 4.471501 1.042281 2.099739 7.578142 5.319136 3.745668 4.737247 4.230904 6.258615 5.913399 5.517151 4.101571 5.173717 4.816677 2.652212 6.507149 6.211760 6.951704 4.844227 3.940114 6.776155 6.156400 0.000000 4.358698 3.984907 5.858254 5.789752 5.019331 3.628924 2.388309 7.209554 4.718565 4.614594 4.202656 5.756709 6.158264 5.094359 6.433214 2.158359 3.416092 1.093569 2.646224 3.905520 2.175374 3.443161 3.590972 6.333075 5.250259 7.409444 4.459509 0.000000 4.499203 5.006856 5.134929 4.053008 2.062668 2.624984 2.127944 8.722071 2.792261 5.431553 5.986712 6.040184 7.534194 7.031792 7.077425 2.217151 2.836713 3.479020 1.095983 4.246520 4.688060 5.003751 5.879286 5.977525 7.670803 7.745525 2.528960 3.736044 0.000000 8.612466 8.490544 9.712385 2.284704 3.876886 7.050698 5.860626 11.398997 2.588648 9.128912 8.994177 9.956905 10.517232 9.723294 10.618061 3.463613 2.160774 3.904032 4.738455 1.092469 3.438970 2.182261 8.549996 10.255970 9.859858 11.378293 7.328828 4.997350 4.933428 0.000000 6.807949 6.206068 8.340742 6.041621 6.197746 6.106537 4.813696 8.672191 5.391046 6.881711 6.158561 8.006439 7.879629 6.729374 8.449105 3.465117 3.909848 2.164688 4.658040 3.429409 1.095258 2.184744 5.436205 8.692220 6.513949 9.415973 6.882428 2.504884 5.624127 4.351347 0.000000 8.624577 8.187561 10.004613 4.722992 5.781510 7.477614 6.145762 10.710270 4.616597 8.879696 8.365405 9.880508 9.946760 8.946130 10.373285 3.975071 3.439502 3.440069 5.443259 2.167718 2.190310 1.094370 7.749394 10.423084 8.813938 11.248236 8.040163 4.352965 6.085035 2.520991 2.526650 0.000000 6.617453 7.466541 7.176603 12.219708 10.967648 7.284707 7.624743 1.016310 11.183818 4.788782 4.555180 4.053200 2.099543 3.372056 2.657858 9.234125 10.415620 8.831321 8.654344 11.117983 9.642223 10.772325 5.521222 4.781736 3.701792 2.465676 8.029374 8.030638 9.238448 12.059442 9.546763 11.496537 0.000000 6.618294 7.119928 7.510427 11.993273 10.926614 7.341670 7.424548 1.016302 10.972695 4.790316 4.055985 4.555461 2.099770 2.660362 3.371643 8.815394 10.011112 8.162063 8.462500 10.540296 8.797287 9.993475 4.788512 5.519014 2.468954 3.700438 8.227754 7.321955 9.215291 11.515326 8.527834 10.616954 1.742343 0.000000 0.4114239 0.1130522 0.1019754 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= 239 239 240 240 240 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10398 LenP2D= 32260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.25D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1418.08448930919 -1417.89063313030 0.193856178890 -1418.56042687368 -0.669793743379 -1418.51001769500 0.050409178678 -1418.68590340332 -0.175885708320 -1418.80778880023 -0.121885396917 -1418.80775456699 0.000034233243 -1418.82780862493 -0.020054057941 -1418.82954672086 -0.001738095926 -1418.82960249160 -0.000055770742 -1418.82961625884 -0.000013767245 -1418.82961911007 -0.000002851225 -1418.82946866219 0.000150447885 -1418.82946856272 0.000000099464 -1418.82946882285 -0.000000260128 -1418.82946915746 -0.000000334613 -1418.82946931300 -0.000000155534 -1418.82946932204 -0.000000009043 -1418.82946932262 -0.000000000583 -1418.82946932272 -0.000000000100 -1418.82946932276 -0.000000000034 -1418.82946932271 0.000000000047 -1418.82946932 22 1.415454401328e+03 -7.102800000234e+03 2.382311178329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03488104e-01 2.44765224e+00 1.51879149e+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 16 8 8 8 8 7 7 7 7 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 -0.046886213 0.090275031 -0.042148765 -0.054865125 -0.100943605 0.154847073 0.120346373 -0.067276432 -0.120037163 -0.040032932 0.083483703 -0.022447387 0.049894800 -0.057027157 -0.061811196 -0.032272823 0.007103216 -0.017970575 -0.003859499 0.000527035 0.006114034 -0.003059058 -0.003685541 -0.003046993 -0.011104529 -0.017449415 0.068532926 0.017105241 0.063392506 0.019227260 -0.013815420 -0.011470122 0.007314873 0.005319285 -0.012297322 -0.015772740 0.005070624 0.010544411 0.004156214 0.004573933 0.002547748 -0.002808631 -0.002977247 0.003660532 0.005591459 0.009575938 -0.006414611 -0.011835556 -0.010404143 -0.000462765 0.012655691 0.007593597 -0.004646809 0.006193748 -0.007689982 -0.000202401 -0.004279060 -0.004992343 0.009754804 -0.012681832 -0.002291063 -0.001751980 0.012019358 -0.007043955 0.003095390 0.007072304 0.001468904 -0.000072616 -0.001170199 -0.001541344 -0.000358634 0.001504862 -0.002573834 0.003131579 0.004519151 0.004618290 0.002955283 -0.002432797 0.008529472 -0.001863081 0.001410989 0.000966977 -0.000343650 -0.001793637 0.008629371 -0.001482272 0.002699927 0.001895840 -0.001335023 -0.000078265 -0.000371144 -0.001106151 0.002213361 -0.002871122 0.001534358 0.001170245 0.009206009 0.004049464 -0.006218145 -0.006142875 0.004134527 0.009289468 0.154847073 0.033656636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1418.91836054014 -1418.91840214497 -0.000041604829 -1418.91839429597 0.000007849002 -1418.91840288158 -0.000008585616 -1418.91840293484 -0.000000053255 -1418.91840303880 -0.000000103956 -1418.91840305324 -0.000000014445 -1418.91840305441 -0.000000001175 -1418.91840305460 -0.000000000187 -1418.91840305462 -0.000000000020 -1418.91840305463 -0.000000000010 -1418.91840305 11 1.413206989488e+03 -6.922215759508e+03 2.293807172610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.307488 -18.795922 -18.795140 -18.779294 -18.776859 -14.207981 -14.076253 -14.065904 -14.042998 -9.989491 -9.978127 -9.962244 -9.956606 -9.951486 -9.945044 -9.944558 -9.935278 -9.934916 -9.933181 -9.933033 -9.930741 -9.926207 -7.898836 -5.918789 -5.916803 -5.916049 -1.104624 -0.989960 -0.951003 -0.947435 -0.893570 -0.877301 -0.818473 -0.804860 -0.768257 -0.739148 -0.718279 -0.712812 -0.699432 -0.649873 -0.637334 -0.602144 -0.594433 -0.569322 -0.562449 -0.542496 -0.513017 -0.508385 -0.507224 -0.489090 -0.474866 -0.464943 -0.460729 -0.451122 -0.447430 -0.431062 -0.424798 -0.421127 -0.410723 -0.403090 -0.400564 -0.398720 -0.387724 -0.377018 -0.375018 -0.348872 -0.347829 -0.338802 -0.331773 -0.313731 -0.284445 -0.276854 -0.264429 -0.262830 -0.260478 -0.256560 -0.255756 -0.253276 -0.250225 -0.243904 -0.228165 -0.212890 -0.206584 -0.138361 -0.110987 -0.086887 -0.079893 -0.067605 -0.046740 -0.028698 -0.017607 0.004721 0.008677 0.033449 0.055584 0.065495 0.075643 0.077358 0.086758 0.090461 0.101101 0.114102 0.117387 0.128354 0.132284 0.134876 0.143901 0.147507 0.148341 0.169621 0.182450 0.185504 0.191194 0.197074 0.208121 0.225480 0.232638 0.244374 0.248626 0.251400 0.257748 0.259082 0.279665 0.282160 0.292989 0.298782 0.306984 0.311672 0.313544 0.316433 0.321229 0.329315 0.344250 0.346451 0.352763 0.357302 0.359430 0.359996 0.365804 0.367743 0.370196 0.380790 0.381327 0.384292 0.392378 0.396631 0.401960 0.408795 0.413734 0.427301 0.429127 0.439518 0.451474 0.456816 0.470275 0.479058 0.482222 0.489904 0.498142 0.506499 0.527246 0.541441 0.558808 0.565664 0.577987 0.590941 0.594708 0.596410 0.598632 0.600905 0.612867 0.615114 0.625408 0.628965 0.644360 0.665571 0.671588 0.682140 0.689522 0.694062 0.702742 0.722574 0.736252 0.741857 0.767885 0.775297 0.784245 0.809146 0.812744 0.834608 0.843952 0.874754 0.880149 0.886848 0.888547 0.920147 0.922731 0.937978 0.950126 0.970712 0.974340 0.985478 1.005472 1.016155 1.021142 1.037022 1.065615 1.096963 1.119937 1.135890 1.170131 1.181943 1.204632 1.236964 1.285885 1.314253 1.326136 1.367446 1.375036 1.429155 1.438600 1.456073 1.468984 1.549540 1.561333 1.748130 5.059287 5.072332 5.131528 7.382948 22.243172 22.248962 22.505042 22.510318 22.542569 22.553228 22.586933 22.597048 22.647577 22.665821 22.675637 22.741378 22.752679 31.339740 31.362976 31.458893 31.502426 41.427178 41.434355 41.454592 41.555915 191.624926 121.098090 29.116726 29.116808 29.118568 29.118763 22.047154 22.047580 22.046484 22.046734 15.958090 15.954704 15.953206 15.955048 15.954260 15.954901 15.954989 15.955065 15.955155 15.954107 15.955400 15.955622 15.954056 18.406854 17.468638 17.475884 17.476285 2.490438 2.469551 2.256157 2.802093 2.852816 1.852402 1.601878 1.633416 1.936343 1.815578 1.948819 1.619593 1.773329 2.094294 2.256990 1.656505 1.421721 1.703855 1.714699 1.843058 1.247634 1.520295 1.446904 1.727609 2.037627 1.724849 1.896002 1.702743 2.153512 1.637274 1.314082 1.656432 1.333118 1.609253 2.156284 1.381317 1.580345 1.545923 1.176972 1.203114 1.455783 1.378679 1.415774 1.299319 1.959385 1.510339 2.216157 2.129249 1.421010 2.008503 1.712331 2.095727 2.296093 2.222102 2.460101 1.531668 1.697281 2.433798 2.856131 1.875188 2.587092 1.402556 1.789226 2.323793 1.702719 2.664490 2.907083 1.394740 2.582235 1.706253 1.810648 1.199485 1.381540 1.843149 1.666452 1.675971 1.636563 1.432887 1.310392 1.499494 1.543416 1.775299 1.620033 1.612433 2.168475 1.977224 1.683276 1.049020 1.178002 1.612142 2.172129 1.423244 1.323436 1.240877 1.386449 1.556835 1.333592 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-0.01447 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74107 1.22732 0.97836 1.00444 1.14937 0.58237 1.79681 1.79736 1.79616 0.20934 0.20905 0.20847 0.69467 0.70424 0.69751 0.43165 0.46970 0.32179 1.13288 0.85886 0.98380 1.01461 1.13601 1.14024 0.97790 0.45460 0.44320 0.36404 1.13287 0.85888 0.98141 1.01451 1.07665 1.17244 1.00962 0.42403 0.46634 0.39754 1.13276 0.85883 0.99038 0.93226 0.93034 1.05388 1.30329 0.23073 0.35842 0.41967 1.13274 0.85886 0.98749 0.93341 1.08429 1.02006 1.18937 0.31184 0.34827 0.36638 1.15955 0.83081 0.84366 0.86378 0.94812 1.09656 0.91698 0.19551 0.40037 0.26792 1.15975 0.83031 0.88973 0.73021 0.88554 0.86830 1.14723 -0.06385 0.23950 0.26623 1.15903 0.83141 0.81227 0.75904 1.09574 1.03640 1.02403 0.38321 0.30201 0.28027 1.15968 0.83046 0.89420 0.65441 0.94618 0.95797 0.99908 0.09536 0.25863 0.18054 1.17437 0.81398 0.74493 0.57727 0.88158 0.80767 0.91076 0.13174 0.03645 -0.00608 1.17440 0.81406 0.75716 0.53872 0.85201 0.87289 0.88407 0.19949 0.06443 0.05150 1.17440 0.81406 0.75695 0.53742 0.82432 0.86281 0.92260 0.09452 0.03937 0.18707 1.17447 0.81412 0.77413 0.30594 0.83390 0.81222 0.90123 0.00360 0.00900 -0.14395 1.17431 0.81417 0.74606 0.53786 0.85087 0.87684 0.90598 0.14952 0.15453 0.17383 1.17432 0.81417 0.74656 0.53786 0.87184 0.88070 0.88025 0.21975 0.17335 0.08352 1.17439 0.81391 0.76014 0.44392 0.89198 0.77900 0.92062 -0.13428 0.17274 -0.13647 1.17438 0.81390 0.76005 0.41711 0.93725 0.86455 0.76701 -0.10495 0.19180 -0.03784 1.17438 0.81401 0.75507 0.56840 0.94707 0.76570 0.89995 0.14197 0.20463 0.05205 1.17432 0.81416 0.76123 0.53381 0.83968 0.81504 0.95363 0.02334 0.22088 0.21981 1.17438 0.81405 0.75742 0.55419 0.93001 0.75674 0.92817 0.15142 0.20541 0.07467 1.17443 0.81410 0.75853 0.53656 0.90176 0.75222 0.94525 -0.01292 0.21063 0.14977 1.17440 0.81416 0.75595 0.53225 0.91886 0.77258 0.91689 0.07870 0.23047 0.01852 0.50697 0.21380 0.50762 0.21344 0.51313 0.25364 0.51303 0.25276 0.47897 0.20005 0.51005 0.20711 0.50373 0.20260 0.50633 0.20743 0.51469 0.24861 0.51411 0.24485 0.49328 0.18842 0.49336 0.18874 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 S O O O O N N N N 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 0.980323 -0.506125 -0.534289 -0.210570 -0.232703 -0.523276 0.047054 -0.683408 0.023493 -0.072674 -0.208719 -0.213511 0.515333 -0.383993 -0.382310 0.314061 0.216744 -0.323220 -0.355897 -0.346466 -0.230331 -0.212780 0.279231 0.278942 0.233230 0.234201 0.320981 0.282842 0.293668 0.286242 0.236699 0.241033 0.318295 0.317900 0.00000 1.68750748e+00 2.95993990e+00 2.33461183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2892 7.5234 5.9340 10.4982 -121.9174 -137.2393 -137.8071 27.3443 -14.1628 11.8999 10.4038 -4.9180 -5.4858 27.3443 -14.1628 11.8999 194.4365 162.2414 222.7829 60.6331 178.0224 192.3386 118.3878 58.8331 63.5124 20.9957 -9263.8773 -1713.4878 -2391.1180 452.9102 -1611.1275 267.8683 -247.4919 -1376.0157 -272.8451 -1653.5005 -2319.6279 -583.1168 35.9603 -183.1167 79.5514 0 -1418.9184031 5.48E-9 2.66E-5 7.7350066,-3.6564165,-4.0785901,20.3297811,-10.5297017,8.847282 C01 [X(C13H12N4O4S1)] 1.6875075 2.9599399 2.3346118 @ -0.000121932 0.000054001 0.000128412 0.000036404 0.000018216 -0.000035531 0.000063333 -0.000051747 -0.000096869 0.000016265 -0.000011145 0.000018159 -0.000004969 -0.000000236 0.000018335 0.000052404 -0.000013014 -0.000019947 0.000006118 0.000024817 0.000050695 0.000009632 -0.000004538 0.000012297 0.000013933 0.000021446 -0.000002685 -0.000001871 0.000013867 0.000015539 -0.000000185 -0.000023553 -0.000013486 -0.000004175 -0.000014630 -0.000005308 -0.000010060 -0.000001946 -0.000003730 -0.000001742 0.000009735 0.000014609 0.000006498 0.000010536 0.000001792 0.000025806 -0.000004836 0.000007077 -0.000017469 -0.000009050 -0.000050793 -0.000000570 -0.000005325 -0.000002923 -0.000049906 -0.000004272 -0.000035606 0.000002780 -0.000005540 -0.000000551 -0.000001538 -0.000003117 -0.000008822 -0.000003453 -0.000000558 -0.000002922 -0.000000684 0.000007008 0.000005454 0.000000352 0.000004034 0.000002674 -0.000002249 0.000000181 -0.000001344 -0.000003945 0.000000954 0.000005544 0.000011964 -0.000009170 0.000003266 -0.000003757 -0.000000689 0.000002879 -0.000000320 -0.000001245 -0.000002299 -0.000002156 -0.000001853 -0.000002641 -0.000000113 -0.000002278 -0.000001802 -0.000001056 -0.000004529 -0.000004340 -0.000008438 0.000004941 0.000005326 -0.000004902 0.000003537 -0.000000460 308.2284999999998 AuxInfo=1/0/N:21,22,18,20,14,15,11,12,19,16,13,10,17,8,7,6,9,4,5,2,3,1/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s4s5;s1;s10;s10;s8;s11s13;s12s13;;s9s16;s16;s7s16;s17;s18;s20s21;s11;s12;s14;s15;s6;s18;s19;s20;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000229190 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H12N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2284999999998 0 1 AuxInfo=1/0/N:21,22,18,20,14,15,11,12,19,16,13,10,17,8,7,6,9,4,5,2,3,1/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s4s5;s1;s10;s10;s8;s11s13;s12s13;;s9s16;s16;s7s16;s17;s18;s20s21;s11;s12;s14;s15;s6;s18;s19;s20;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10759.inp" -scrdir="/scratch/" chk=000229190-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 000229190 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 32 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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| 0.000231 0.000052 0.077480 0.029512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.839618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.2831763836 252 588 252 83 83 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 34 34 34 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 0 308.2284999999998 AuxInfo=1/0/N:21,22,18,20,14,15,11,12,19,16,13,10,17,8,7,6,9,4,5,2,3,1/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s4s5;s1;s10;s10;s8;s11s13;s12s13;;s9s16;s16;s7s16;s17;s18;s20s21;s11;s12;s14;s15;s6;s18;s19;s20;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623424 0.000000 1.626894 2.859724 0.000000 8.410040 8.612780 9.183262 0.000000 6.554605 6.950036 7.113504 2.268605 0.000000 1.939686 2.915069 2.728063 6.594691 4.684603 0.000000 2.791264 3.184837 3.941601 5.698775 4.077721 1.337900 0.000000 6.036901 6.732745 6.782920 11.688529 10.479118 6.756295 6.989957 0.000000 7.120173 7.339959 7.906936 1.293558 1.296388 5.315059 4.424251 10.634484 0.000000 1.850705 2.827656 2.863951 9.109399 7.453284 2.967401 3.545212 4.186265 7.868201 0.000000 2.807630 3.089215 4.110454 9.321079 7.924426 3.803834 3.926517 3.726473 8.122887 1.407447 0.000000 2.811101 4.094314 3.158116 9.731483 8.006902 3.649634 4.441591 3.725617 8.523993 1.408024 2.474386 0.000000 4.649901 5.392023 5.440786 10.722360 9.378455 5.436928 5.740456 1.387008 9.604852 2.799258 2.461016 2.461386 0.000000 4.114314 4.476850 5.247443 10.142946 8.887476 4.980062 5.057043 2.445419 9.008251 2.414393 1.403990 2.841901 1.429951 0.000000 4.116114 5.218699 4.541751 10.520702 8.961192 4.863535 5.465501 2.444406 9.370878 2.414159 2.841410 1.403496 1.430594 2.467082 0.000000 5.152355 5.157764 6.304602 3.710003 2.923660 3.656412 2.407446 8.556850 2.572069 5.744205 5.766991 6.634872 7.483883 6.689374 7.448728 0.000000 6.519940 6.539041 7.565525 2.384146 2.407009 4.900139 3.751357 9.773670 1.485331 7.132264 7.165724 7.944333 8.766166 8.020541 8.721566 1.435350 0.000000 5.189583 4.898199 6.585915 4.811909 4.341682 4.127793 2.792923 8.049946 3.832945 5.540886 5.222240 6.591619 7.043896 6.059060 7.269518 1.430887 2.433011 0.000000 4.039983 4.357424 4.996533 4.385538 2.797430 2.325756 1.327645 8.051831 3.103597 4.832170 5.181100 5.616068 6.870666 6.224578 6.590171 1.470084 2.580809 2.493412 0.000000 7.619621 7.460993 8.789658 2.699970 3.636241 6.139284 4.896985 10.427035 2.448914 8.104576 7.930381 8.982587 9.517220 8.679855 9.648392 2.492291 1.419173 2.812036 3.869873 0.000000 6.502193 6.059146 7.945906 4.976655 5.119207 5.527425 4.193911 8.824426 4.296022 6.733253 6.218764 7.798884 7.949977 6.899100 8.347887 2.480958 2.814630 1.401808 3.799663 2.435442 0.000000 7.619329 7.263081 8.962279 4.100199 4.840813 6.406559 5.080415 10.003902 3.757888 7.940441 7.529419 8.926632 9.160864 8.193242 9.490080 2.880713 2.447755 2.446144 4.349051 1.402288 1.419538 0.000000 2.918614 2.617740 4.413646 9.059960 7.765129 3.886007 3.753875 4.625659 7.867515 2.174423 1.094452 3.456518 3.462159 2.184462 3.935370 5.388703 6.797023 4.670729 4.971246 7.464026 5.585767 6.952895 0.000000 2.929398 4.423977 2.711769 9.790595 7.914865 3.620928 4.657406 4.622005 8.582769 2.178072 3.458579 1.094630 3.461063 3.936160 2.181488 6.926453 8.179165 7.089456 5.744113 9.327587 8.374638 9.421242 4.347190 0.000000 4.974918 5.065085 6.216262 10.510914 9.441757 5.795776 5.674752 2.687966 9.426213 3.411636 2.167345 3.937720 2.190928 1.095834 3.460785 7.030787 8.319894 6.205826 6.776099 8.815415 6.848860 8.167901 2.518145 5.031954 0.000000 4.977371 6.195648 5.138747 11.150070 9.565262 5.618238 6.310282 2.686509 10.033635 3.411207 3.937163 2.166358 2.191744 3.460800 1.095775 8.273676 9.487816 8.190815 7.363509 10.448050 9.275327 10.360300 5.031079 2.512760 4.368035 0.000000 2.468755 3.474696 2.649731 6.576710 4.471501 1.042281 2.099740 7.578141 5.319137 3.745668 4.737246 4.230903 6.258615 5.913399 5.517151 4.101571 5.173718 4.816677 2.652212 6.507150 6.211760 6.951705 4.844227 3.940113 6.776154 6.156400 0.000000 4.358697 3.984906 5.858254 5.789752 5.019331 3.628924 2.388309 7.209553 4.718566 4.614594 4.202655 5.756708 6.158264 5.094358 6.433214 2.158360 3.416093 1.093569 2.646225 3.905522 2.175375 3.443162 3.590972 6.333074 5.250258 7.409444 4.459509 0.000000 4.499203 5.006856 5.134929 4.053008 2.062668 2.624983 2.127943 8.722071 2.792261 5.431552 5.986712 6.040184 7.534194 7.031791 7.077425 2.217151 2.836713 3.479020 1.095982 4.246520 4.688059 5.003752 5.879286 5.977525 7.670802 7.745525 2.528960 3.736044 0.000000 8.612466 8.490544 9.712385 2.284703 3.876887 7.050698 5.860626 11.398996 2.588648 9.128912 8.994176 9.956904 10.517232 9.723293 10.618060 3.463613 2.160773 3.904032 4.738455 1.092468 3.438969 2.182261 8.549996 10.255969 9.859858 11.378293 7.328829 4.997350 4.933428 0.000000 6.807949 6.206068 8.340743 6.041621 6.197746 6.106537 4.813696 8.672191 5.391047 6.881711 6.158561 8.006439 7.879629 6.729373 8.449105 3.465118 3.909848 2.164688 4.658040 3.429409 1.095259 2.184744 5.436205 8.692220 6.513949 9.415974 6.882429 2.504884 5.624126 4.351347 0.000000 8.624576 8.187560 10.004613 4.722992 5.781510 7.477614 6.145762 10.710270 4.616597 8.879695 8.365405 9.880508 9.946760 8.946130 10.373284 3.975071 3.439501 3.440069 5.443259 2.167718 2.190309 1.094369 7.749393 10.423084 8.813938 11.248236 8.040163 4.352965 6.085035 2.520991 2.526650 0.000000 6.617454 7.466541 7.176603 12.219708 10.967648 7.284707 7.624743 1.016310 11.183819 4.788782 4.555181 4.053201 2.099544 3.372057 2.657858 9.234125 10.415620 8.831322 8.654344 11.117984 9.642223 10.772326 5.521222 4.781736 3.701793 2.465676 8.029374 8.030638 9.238448 12.059442 9.546764 11.496537 0.000000 6.618294 7.119927 7.510427 11.993272 10.926613 7.341670 7.424547 1.016303 10.972695 4.790315 4.055985 4.555461 2.099770 2.660362 3.371642 8.815394 10.011112 8.162063 8.462500 10.540296 8.797287 9.993475 4.788512 5.519013 2.468954 3.700439 8.227753 7.321954 9.215291 11.515325 8.527834 10.616954 1.742344 0.000000 C13H12N4O4S 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 0 308.2284999999998 AuxInfo=1/0/N:21,22,18,20,14,15,11,12,19,16,13,10,17,8,7,6,9,4,5,2,3,1/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s4s5;s1;s10;s10;s8;s11s13;s12s13;;s9s16;s16;s7s16;s17;s18;s20s21;s11;s12;s14;s15;s6;s18;s19;s20;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4114239 0.1130522 0.1019754 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= 12880 NPrTT= 66200 LenC2= 10398 LenP2D= 32260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.25D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 238 238 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1418.09490132574 -1418.14904219760 -0.054140871855 -1404.25213200569 13.896910191905 -1418.13686872619 -13.884736720495 -1418.36710263835 -0.230233912160 -1418.69489482067 -0.327792182321 -1418.70679877840 -0.011903957736 -1418.88429078876 -0.177492010356 -1418.89809250279 -0.013801714033 -1418.91393778263 -0.015845279834 -1418.91592631250 -0.001988529876 -1418.91819014540 -0.002263832897 -1418.91837059706 -0.000180451660 -1418.91838651786 -0.000015920802 -1418.91839205647 -0.000005538612 -1418.91839495180 -0.000002895332 -1418.91842580040 -0.000030848592 -1418.91842489753 0.000000902864 -1418.91842593515 -0.000001037613 -1418.91842602903 -0.000000093887 -1418.91842618010 -0.000000151065 -1418.91842618703 -0.000000006930 -1418.91842618917 -0.000000002136 -1418.91842618949 -0.000000000326 -1418.91842618957 -0.000000000079 -1418.91842618957 -0.000000000001 -1418.91842619 26 1.413206817577e+03 -6.922215310815e+03 2.293806890665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226730. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.59D+03 2.61D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 8.91D+02 5.51D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.66D+00 1.47D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.15D-03 4.63D-03. 93 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 4.82D-07 5.66D-05. 23 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 4.82D-11 8.91D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 8.87D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 527 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.842 -14.176 240.372 -7.567 26.564 161.064 753.700 -104.534 573.666 2.005 92.724 377.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2771S Fri Jan 5 22:33:58 2018 -88.30750 -18.79592 -18.79514 -18.77931 -18.77686 -14.20798 -14.07625 -14.06590 -14.04300 -9.98949 -9.97813 -9.96225 -9.95661 -9.95150 -9.94504 -9.94455 -9.93527 -9.93491 -9.93319 -9.93304 -9.93075 -9.92621 -7.89884 -5.91880 -5.91681 -5.91606 -1.10462 -0.98996 -0.95100 -0.94743 -0.89357 -0.87730 -0.81848 -0.80485 -0.76826 -0.73915 -0.71828 -0.71281 -0.69943 -0.64987 -0.63733 -0.60215 -0.59443 -0.56932 -0.56245 -0.54250 -0.51301 -0.50839 -0.50722 -0.48909 -0.47487 -0.46494 -0.46073 -0.45112 -0.44743 -0.43106 -0.42480 -0.42113 -0.41073 -0.40309 -0.40057 -0.39872 -0.38772 -0.37702 -0.37502 -0.34888 -0.34783 -0.33880 -0.33178 -0.31373 -0.28445 -0.27686 -0.26443 -0.26283 -0.26048 -0.25656 -0.25576 -0.25328 -0.25023 -0.24390 -0.22816 -0.21289 -0.20659 -0.13836 -0.11099 -0.08689 -0.07990 -0.06760 -0.04674 -0.02870 -0.01762 0.00473 0.00866 0.03345 0.05558 0.06549 0.07564 0.07736 0.08676 0.09046 0.10109 0.11409 0.11739 0.12835 0.13229 0.13488 0.14389 0.14750 0.14835 0.16962 0.18243 0.18551 0.19117 0.19711 0.20812 0.22547 0.23262 0.24435 0.24858 0.25140 0.25774 0.25903 0.27967 0.28213 0.29295 0.29879 0.30702 0.31166 0.31355 0.31644 0.32124 0.32933 0.34425 0.34645 0.35275 0.35728 0.35942 0.36001 0.36581 0.36774 0.37021 0.38079 0.38132 0.38429 0.39240 0.39665 0.40194 0.40880 0.41374 0.42731 0.42915 0.43952 0.45147 0.45678 0.47030 0.47905 0.48223 0.48991 0.49812 0.50651 0.52726 0.54141 0.55880 0.56565 0.57799 0.59098 0.59472 0.59641 0.59862 0.60091 0.61285 0.61514 0.62544 0.62902 0.64436 0.66559 0.67159 0.68215 0.68953 0.69407 0.70274 0.72256 0.73625 0.74183 0.76789 0.77531 0.78427 0.80915 0.81272 0.83460 0.84394 0.87475 0.88016 0.88683 0.88854 0.92015 0.92273 0.93797 0.95010 0.97069 0.97432 0.98548 1.00548 1.01619 1.02114 1.03700 1.06567 1.09695 1.11985 1.13585 1.17014 1.18194 1.20462 1.23695 1.28585 1.31426 1.32613 1.36745 1.37505 1.42917 1.43860 1.45608 1.46902 1.54953 1.56136 1.74814 5.05928 5.07234 5.13149 7.38293 22.24318 22.24895 22.50504 22.51031 22.54258 22.55322 22.58692 22.59705 22.64757 22.66581 22.67564 22.74138 22.75267 31.33974 31.36298 31.45890 31.50243 41.42717 41.43435 41.45459 41.55592 191.62491 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 S O O O O N N N N 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 0.980312 -0.506085 -0.534289 -0.210576 -0.232719 -0.523321 0.047142 -0.683438 0.023512 -0.072720 -0.208824 -0.213442 0.515370 -0.383952 -0.382353 0.313943 0.216781 -0.323213 -0.355979 -0.346473 -0.230352 -0.212742 0.279298 0.278896 0.233228 0.234213 0.320999 0.282849 0.293720 0.286257 0.236724 0.241039 0.318299 0.317895 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 N N N N C C C C C C C C C C C C C 0.980312 -0.506085 -0.534289 -0.210576 -0.232719 -0.202323 0.047142 -0.047244 0.023512 -0.072720 0.070474 0.065454 0.515370 -0.150723 -0.148140 0.313943 0.216781 -0.040364 -0.062259 -0.060216 0.006372 0.028297 0.00000 2.38098820e+00 3.31669871e+00 -6.25114975e-01 3.74842464e+02 -1.41760636e+01 2.40372397e+02 -7.56683499e+00 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