Gaussian 09 GINC-KIMIK2035 CBGUSER 000277890 EM64L-G09RevD.01 26-Mar-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 236.2055999999999 0 1 AuxInfo=1/0/N:10,8,17,7,15,16,12,13,9,6,14,11,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s6;s6;s5s6;s7;s1;s11;s11;;s12s14;s13s14;s14;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25945.inp" -scrdir="/scratch/" chk=000277890.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 000277890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 4 11 5 30 9 7 8 9 18 10 19 20 21 22 23 24 25 26 27 12 13 15 28 16 29 15 16 17 31 32 33 34 35 1.4519 1.4404 1.7445 1.7146 1.3643 1.0292 1.3005 1.5435 1.5332 1.5171 1.1209 1.5257 1.1069 1.1079 1.0976 1.0954 1.0951 1.0947 1.0962 1.0953 1.0973 1.3994 1.4016 1.3961 1.0966 1.3927 1.0972 1.4043 1.408 1.4918 1.0881 1.0882 1.1011 1.1003 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 5 4 7 7 7 8 8 9 6 6 6 10 10 19 6 6 6 21 21 22 5 5 6 7 7 7 25 25 26 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 33 33 34 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 5 30 30 9 8 9 18 9 18 18 10 19 20 19 20 20 21 22 23 22 23 23 6 24 24 25 26 27 26 27 27 12 13 13 15 28 28 16 29 29 16 17 17 14 31 31 14 32 32 33 34 35 34 35 35 119.1968 101.1953 110.2595 109.1872 110.7235 104.9564 113.8632 122.0357 121.8649 120.9769 111.0259 110.0387 108.598 108.8746 108.5367 109.7436 112.1054 110.1593 109.0939 109.9818 109.6758 105.6144 110.9519 111.2747 112.1952 107.2851 107.3599 107.539 117.8794 126.8139 115.3063 111.6582 111.2801 111.5389 107.5861 106.9654 107.5789 120.4031 119.7624 119.8334 120.2025 120.0815 119.716 120.242 119.8712 119.886 119.5853 120.6998 119.7145 120.0797 119.7276 120.1927 120.0568 119.9793 119.9639 111.077 111.5596 113.0749 106.9105 106.9126 106.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 11 11 2 2 3 3 4 4 1 30 4 4 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 8 8 18 18 6 6 6 19 19 19 20 20 20 1 1 13 13 1 1 12 12 11 11 28 28 11 11 29 29 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 11 11 11 11 11 11 5 5 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 5 30 5 30 5 30 12 13 12 13 12 13 9 9 6 24 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 5 24 5 24 5 24 25 26 27 25 26 27 25 26 27 15 28 15 28 16 29 16 29 14 31 14 31 14 32 14 32 12 31 12 31 13 32 13 32 33 34 35 33 34 35 -173.6323 23.0775 59.8268 -103.4634 -58.9088 137.801 -173.9895 5.6248 -39.9145 139.6997 77.7815 -102.6043 -170.2924 -6.9703 -178.3148 1.9145 172.0209 -65.1582 50.3413 -67.375 55.446 170.9455 52.7657 175.5867 -68.9138 178.3077 -62.3173 58.2225 57.0177 176.3926 -63.0676 -62.4004 56.9746 177.5144 122.9719 -57.2312 -115.1368 64.6601 3.5269 -176.6762 -61.1046 178.6609 58.5167 175.9741 55.7396 -64.4046 60.241 -59.9935 179.8623 179.4045 -0.6687 -0.2094 179.7174 -179.3828 0.2992 0.2337 179.9157 0.0873 -179.8652 -179.8398 0.2077 -0.1353 179.7827 -179.8173 0.1008 0.0115 179.9638 -179.746 0.2062 0.0125 -179.9055 179.7725 -0.1456 115.0001 -125.8259 -5.2034 -64.7571 54.4168 175.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9041 LenP2D= 28438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.19D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00308 0.00424 0.00438 0.00516 0.00741 0.00873 0.01554 0.01747 0.01871 0.02021 0.02045 0.02075 0.02089 0.02109 0.02121 0.02129 0.02157 0.02350 0.03416 0.04056 0.04482 0.04792 0.04900 0.05468 0.05516 0.05569 0.05582 0.05908 0.07180 0.07292 0.08508 0.09050 0.10822 0.12343 0.12424 0.12727 0.13348 0.15750 0.15900 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16014 0.16052 0.16092 0.16118 0.17041 0.17341 0.17866 0.18929 0.21976 0.22004 0.22444 0.22948 0.23753 0.24924 0.25136 0.25196 0.25754 0.27187 0.28521 0.29449 0.30090 0.30760 0.32165 0.32827 0.32948 0.33383 0.33583 0.33683 0.33876 0.33972 0.33988 0.34050 0.34063 0.34136 0.34202 0.34229 0.34282 0.34958 0.35027 0.35210 0.41244 0.41824 0.43481 0.45000 0.45402 0.45794 0.47167 0.51323 0.54963 0.69932 0.97174 RFO step: Lambda=-5.99321885D-07. 1 2 3 0.00179598 0.00000731 0.00000000 0.00000641 0.00000588 0.00000588 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 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.07676 3.07079 3.63775 3.53908 2.61422 1.97685 2.47908 2.94598 2.93319 2.85647 2.09172 2.91608 2.09758 2.09455 2.08655 2.08909 2.09218 2.10035 2.08990 2.08871 2.08815 2.64975 2.65385 2.67104 2.06753 2.66491 2.06856 2.68138 2.68734 2.86804 2.07053 2.07158 2.09063 2.08904 2.08415 2.12934 1.76883 1.91964 1.94805 1.89657 1.76478 1.94992 1.84099 2.08169 2.09571 1.93470 1.93667 1.89630 1.91379 1.90743 1.87366 1.98360 1.90185 1.88516 1.91916 1.91444 1.85494 1.94203 1.92495 1.93856 1.88933 1.88751 1.87946 2.11425 2.13259 2.03617 1.93591 1.93792 1.94466 1.88397 1.87350 1.88522 2.06446 2.05830 2.16017 2.05004 2.10396 2.12912 2.05154 2.10306 2.12845 2.07307 2.11046 2.09960 2.11628 2.08073 2.08617 2.11527 2.08176 2.08615 1.93733 1.94187 1.94909 1.86844 1.88004 1.88371 2.95126 0.66431 0.65844 -1.62851 -1.35538 2.64086 -2.76844 0.34967 -0.39659 2.72152 1.65515 -1.50992 -2.69200 -0.53562 -3.07983 0.04098 3.01990 -1.11659 0.89147 -1.13236 1.01434 3.02241 0.92366 3.07036 -1.20477 -3.12036 -1.02338 1.05900 1.01859 3.11557 -1.08524 -1.03076 1.06621 -3.13460 2.02342 -1.09848 -2.11669 1.04459 -0.04632 3.11496 -1.03830 -3.13313 1.04778 3.10770 1.01287 -1.08940 1.07379 -1.02103 -3.12330 3.12033 -0.00843 0.00369 -3.12506 -3.11809 0.00597 -0.00137 3.12269 -0.00168 3.13985 3.12688 -0.01478 -0.00304 3.13752 -3.12682 0.01373 -0.00245 3.13921 -3.13201 0.00965 0.00489 -3.13566 3.13453 -0.00602 1.99089 -2.21347 -0.10739 -1.13848 0.94034 3.04642 -0.00012 0.00014 -0.00009 0.00007 -0.00030 0.00007 -0.00015 0.00001 0.00000 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00005 -0.00001 0.00003 0.00001 -0.00008 0.00004 -0.00008 -0.00004 0.00021 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00002 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 -0.00005 0.00004 -0.00004 0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00010 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00008 0.00208 -0.00007 0.00021 0.00018 0.00014 0.00002 -0.00005 -0.00007 0.00003 -0.00005 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 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0.00002 0.00004 -0.00016 0.00048 0.00003 0.00007 0.00005 -0.00052 -0.00153 -0.00215 -0.00221 0.00111 0.00005 0.00008 0.00011 0.00001 -0.00002 -0.00024 -0.00002 0.00006 0.00001 -0.00007 0.00003 -0.00001 0.00005 -0.00005 0.00007 -0.00006 -0.00002 0.00000 0.00017 -0.00001 -0.00015 0.00001 0.00004 0.00005 -0.00002 -0.00002 -0.00006 -0.00019 -0.00004 0.00022 -0.00007 0.00013 -0.00006 -0.00015 0.00013 0.00002 0.00009 -0.00002 -0.00007 -0.00009 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00009 0.00008 0.00005 -0.00005 -0.00010 -0.00010 -0.00048 0.00509 -0.00066 0.00491 -0.00047 0.00511 0.00205 0.00174 0.00189 0.00158 0.00174 0.00143 0.00080 -0.00555 -0.00008 0.00041 0.00061 0.00055 0.00057 0.00071 0.00065 0.00067 0.00053 0.00048 0.00050 0.00024 0.00016 0.00018 0.00010 0.00002 0.00004 0.00040 0.00032 0.00034 -0.00051 -0.00097 -0.00039 -0.00085 -0.00054 -0.00100 0.00047 0.00046 0.00048 0.00046 0.00045 0.00047 0.00051 0.00049 0.00051 0.00010 -0.00010 0.00043 0.00023 -0.00012 0.00017 -0.00045 -0.00016 -0.00017 -0.00039 0.00003 -0.00019 0.00022 0.00027 -0.00008 -0.00002 -0.00004 0.00019 -0.00009 0.00013 0.00001 -0.00004 0.00007 0.00001 -0.00084 -0.00079 -0.00082 -0.00090 -0.00084 -0.00088 3.07666 3.07112 3.63984 3.53969 2.61384 1.97724 2.47894 2.94604 2.93317 2.85657 2.09166 2.91603 2.09758 2.09455 2.08660 2.08911 2.09218 2.10030 2.08991 2.08874 2.08818 2.64963 2.65376 2.67114 2.06752 2.66500 2.06854 2.68137 2.68734 2.86802 2.07052 2.07157 2.09066 2.08905 2.08419 2.12917 1.76930 1.91967 1.94812 1.89662 1.76426 1.94840 1.83884 2.07948 2.09682 1.93475 1.93675 1.89641 1.91380 1.90741 1.87342 1.98359 1.90191 1.88518 1.91909 1.91447 1.85493 1.94207 1.92490 1.93864 1.88926 1.88750 1.87947 2.11442 2.13259 2.03601 1.93592 1.93797 1.94470 1.88395 1.87348 1.88516 2.06427 2.05826 2.16039 2.04997 2.10408 2.12906 2.05139 2.10319 2.12847 2.07316 2.11044 2.09953 2.11619 2.08081 2.08619 2.11526 2.08178 2.08614 1.93743 1.94196 1.94914 1.86840 1.87995 1.88361 2.95078 0.66940 0.65778 -1.62360 -1.35585 2.64596 -2.76639 0.35141 -0.39470 2.72310 1.65689 -1.50849 -2.69121 -0.54117 -3.07990 0.04139 3.02051 -1.11603 0.89205 -1.13164 1.01500 3.02308 0.92419 3.07083 -1.20427 -3.12011 -1.02322 1.05918 1.01870 3.11559 -1.08520 -1.03037 1.06653 -3.13426 2.02291 -1.09945 -2.11708 1.04374 -0.04686 3.11396 -1.03783 -3.13267 1.04826 3.10816 1.01333 -1.08893 1.07430 -1.02054 -3.12279 3.12043 -0.00853 0.00412 -3.12483 -3.11821 0.00614 -0.00182 3.12253 -0.00185 3.13945 3.12691 -0.01497 -0.00282 3.13779 -3.12690 0.01371 -0.00249 3.13939 -3.13210 0.00978 0.00491 -3.13570 3.13460 -0.00601 1.99005 -2.21426 -0.10821 -1.13938 0.93949 3.04554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000040 0.006853 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114756e-06 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 4 5 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 4 11 5 30 9 7 8 9 18 10 19 20 21 22 23 24 25 26 27 12 13 15 28 16 29 15 16 17 31 32 33 34 35 1.6282 1.625 1.925 1.8728 1.3834 1.0461 1.3119 1.5589 1.5522 1.5116 1.1069 1.5431 1.11 1.1084 1.1042 1.1055 1.1071 1.1115 1.1059 1.1053 1.105 1.4022 1.4044 1.4135 1.0941 1.4102 1.0946 1.4189 1.4221 1.5177 1.0957 1.0962 1.1063 1.1055 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 5 4 7 7 7 8 8 9 6 6 6 10 10 19 6 6 6 21 21 22 5 5 6 7 7 7 25 25 26 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 33 33 34 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 5 30 30 9 8 9 18 9 18 18 10 19 20 19 20 20 21 22 23 22 23 23 6 24 24 25 26 27 26 27 27 12 13 13 15 28 28 16 29 29 16 17 17 14 31 31 14 32 32 33 34 35 34 35 35 122.002 101.3462 109.9873 111.615 108.6656 101.1143 111.7224 105.4807 119.2719 120.0754 110.8503 110.9629 108.6502 109.6521 109.2876 107.3526 113.652 108.968 108.0117 109.9597 109.6892 106.2804 111.2699 110.2913 111.0714 108.2506 108.1465 107.6854 121.1376 122.1886 116.6638 110.9196 111.0349 111.4208 107.9438 107.3439 108.0152 118.285 117.9316 123.7686 117.4584 120.5479 121.9894 117.5444 120.4966 121.9511 118.778 120.9202 120.2982 121.2541 119.2172 119.5287 121.1959 119.2763 119.5278 111.0011 111.2612 111.6744 107.0538 107.7185 107.9285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 2 3 3 11 11 2 2 3 3 4 4 1 30 4 4 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 8 8 18 18 6 6 6 19 19 19 20 20 20 1 1 13 13 1 1 12 12 11 11 28 28 11 11 29 29 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 11 11 11 11 11 11 5 5 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 5 30 5 30 5 30 12 13 12 13 12 13 9 9 6 24 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 5 24 5 24 5 24 25 26 27 25 26 27 25 26 27 15 28 15 28 16 29 16 29 14 31 14 31 14 32 14 32 12 31 12 31 13 32 13 32 33 34 35 33 34 169.0947 38.0622 37.7259 -93.3067 -77.6575 151.31 -158.6198 20.0347 -22.7228 155.9317 94.8332 -86.5123 -154.2404 -30.6886 -176.461 2.348 173.0273 -63.9759 51.0776 -64.8792 58.1176 173.1711 52.9216 175.9185 -69.028 -178.7833 -58.6355 60.676 58.361 178.5088 -62.1797 -59.0585 61.0894 -179.5991 115.9337 -62.9384 -121.2773 59.8506 -2.6538 178.4741 -59.4905 -179.5152 60.0335 178.0581 58.0333 -62.4179 61.5239 -58.5009 -178.9521 178.7815 -0.4831 0.2116 -179.053 -178.6532 0.3423 -0.0786 178.9169 -0.0962 179.8999 179.157 -0.8469 -0.1739 179.7666 -179.1538 0.7868 -0.1407 179.8632 -179.4511 0.5528 0.2804 -179.66 179.5952 -0.3451 114.0698 -126.8227 -6.1531 -65.2302 53.8773 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:10,8,17,7,15,16,12,13,9,6,14,11,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s6;s6;s5s6;s7;s1;s11;s11;;s12s14;s13s14;s14;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451898 0.000000 1.440377 2.494593 0.000000 1.744497 2.476852 2.601847 0.000000 2.613441 3.710087 3.061510 1.364251 0.000000 4.997956 6.120706 5.173417 3.695581 2.416173 0.000000 6.063154 7.058066 6.478806 4.644915 3.504616 1.543451 0.000000 5.853631 6.968088 5.725898 4.589701 3.422506 1.533200 2.535949 0.000000 3.846972 4.794455 4.228314 2.319219 1.300487 1.517067 2.507668 2.481347 0.000000 5.912210 6.837334 6.573707 4.656356 3.665862 2.546018 1.525676 3.894784 3.071684 0.000000 1.714608 2.602295 2.600462 2.743552 3.109313 5.206334 6.054754 6.336804 4.360385 5.537527 0.000000 2.706776 3.891089 3.062164 3.419138 3.205226 4.802596 5.667903 5.923353 4.358849 5.157837 1.399363 0.000000 2.700050 2.919480 3.784476 3.660456 4.216682 6.272473 6.898324 7.518270 5.375822 6.137509 1.401598 2.423665 0.000000 4.518426 5.197948 5.204658 5.255097 5.208030 6.597643 7.035551 7.922597 6.227927 6.051767 2.803871 2.426159 2.426221 0.000000 4.003547 5.022875 4.414749 4.657689 4.354296 5.588349 6.205549 6.806361 5.370247 5.437548 2.423380 1.396067 2.798950 1.404292 0.000000 3.996470 4.309290 4.942145 4.835872 5.144881 6.894850 7.348763 8.234206 6.224747 6.376701 2.422897 2.799224 1.392716 1.408028 2.430435 0.000000 6.010120 6.645340 6.657718 6.689001 6.548795 7.668841 7.930235 9.020581 7.470717 6.806572 4.295617 3.796811 3.788076 1.491793 2.517250 2.508051 0.000000 4.840098 6.113890 4.908093 3.869523 2.506535 1.120867 2.177629 2.167884 2.169490 2.726774 4.779533 4.110716 5.896035 5.900291 4.779340 6.383313 6.908349 0.000000 6.439908 7.273901 6.927993 4.850874 3.903723 2.187461 1.106885 2.829138 2.721735 2.169573 6.626521 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7.175725 7.722341 8.543259 7.939293 8.431516 9.601672 3.093190 0.000000 7.166934 8.383900 7.249794 5.652232 4.435533 2.174265 1.108389 2.704941 3.467519 2.182261 7.406028 7.169351 8.220919 8.594306 7.808470 8.773658 9.535451 2.550999 1.774938 0.000000 5.590997 6.740516 5.050796 4.569349 3.500422 2.207226 3.530800 1.104153 2.757784 4.786911 6.610788 6.518772 7.769129 8.705571 7.660974 8.736365 9.994190 2.533674 3.836186 3.732450 0.000000 6.909687 8.142261 6.513386 5.676862 4.435290 2.195797 2.797738 1.105497 3.467764 4.204535 7.616316 7.367673 8.702989 9.328468 8.303345 9.494317 10.464058 2.532715 3.185085 2.479660 1.790480 0.000000 6.417570 7.372857 6.268912 4.945159 3.986908 2.206964 2.826844 1.107134 2.786694 4.301751 7.406741 7.492646 8.365346 9.430639 8.562365 9.326196 10.683507 3.111370 2.638901 3.043809 1.790630 1.786479 0.000000 4.410832 5.147244 4.868473 2.610222 2.123632 2.242333 2.895719 2.842129 1.111455 3.589099 5.375557 5.836829 6.086797 7.516716 6.921297 7.130486 8.839130 3.111054 2.668129 3.864227 3.159978 3.868740 2.673273 0.000000 6.123251 7.411338 6.483628 4.862776 3.783406 2.860001 2.196129 4.247820 3.516690 1.105925 5.757582 5.396848 6.391720 6.350987 5.717915 6.656224 7.137184 2.591989 3.110950 2.543804 4.958391 4.376071 4.833083 4.243636 0.000000 7.174847 8.233404 7.744251 5.599652 4.712366 3.553918 2.197117 4.752691 4.105341 1.105300 6.952331 6.846956 7.375419 7.580529 7.169516 7.671950 8.315341 3.800103 2.527799 2.525796 5.684317 4.874953 4.968111 4.412705 1.788280 0.000000 5.454694 6.457588 6.176586 3.873536 3.146158 2.871514 2.201758 4.331568 2.808963 1.105001 5.298065 5.387239 5.714433 6.260441 5.876217 6.175700 7.204688 3.125658 2.561482 3.110763 5.041247 4.819819 4.596422 3.188698 1.781206 1.788343 0.000000 2.932227 4.431451 2.670693 3.798364 3.521387 5.147445 6.163750 6.132814 4.696243 5.831338 2.173158 1.094089 3.457129 3.468750 2.198494 3.930887 4.752001 4.402588 6.947418 6.778916 5.802992 6.691378 6.962635 5.638544 5.266461 6.835808 5.466796 0.000000 2.924972 2.672576 4.398786 3.632247 4.658576 7.009601 7.623773 8.184563 5.791328 6.983766 2.175023 3.456922 1.094636 3.468907 3.930142 2.195615 4.744271 6.877348 7.910370 8.624057 8.063736 9.079688 8.530424 6.084910 6.952659 7.742457 6.023227 4.344168 0.000000 2.423846 2.720994 3.366038 1.046106 2.103165 4.115541 5.018943 4.817777 2.618031 5.208188 3.771519 4.690689 4.343005 6.320195 5.903526 5.633332 7.777121 4.496472 5.002997 6.038902 4.660210 5.885518 4.866012 2.471014 5.593406 6.112406 4.442519 4.728721 4.103985 0.000000 4.991894 6.221911 5.105441 5.722662 5.470028 6.806333 7.407104 8.013772 6.554528 6.612673 3.402260 2.170312 3.931543 2.178611 1.095677 3.439111 2.760927 5.959714 8.285747 7.919993 7.896496 8.404076 8.883215 7.510454 5.818081 7.385992 6.289869 2.528081 5.025789 6.733342 0.000000 4.986761 5.117979 6.186151 5.614896 6.264919 8.307664 8.664153 9.677130 7.381332 7.653248 3.403505 3.933372 2.168503 2.181894 3.439112 1.096235 2.751244 7.967723 9.112321 9.551433 9.681981 10.409431 10.161365 7.853445 7.384413 8.237749 6.783943 5.027075 2.525751 6.310859 4.345995 0.000000 6.651399 7.194418 7.327728 7.525234 7.792319 9.520490 9.898628 10.878600 8.942965 8.814872 4.817009 4.476168 4.226850 2.175051 3.249771 2.904676 1.106313 8.880873 10.593298 10.574882 10.836512 11.408290 11.584398 9.671129 8.208273 9.381759 8.211366 5.378878 5.013484 8.400991 3.470688 2.873452 0.000000 6.673371 7.313287 7.532109 7.088479 7.245331 8.740831 8.865485 10.203113 8.245711 7.622832 4.827813 4.537417 4.182103 2.177677 3.325137 2.833032 1.105471 8.174758 9.522771 9.529101 10.336037 10.693656 10.853972 8.934050 7.057255 8.044456 7.027265 5.468422 4.948246 7.991367 3.588592 2.736701 1.778575 0.000000 6.678881 7.579632 7.163048 7.313883 7.260568 8.621054 8.916454 9.982860 8.306180 7.808426 4.834930 4.074570 4.646257 2.180867 2.663800 3.470752 1.102882 7.869804 9.725146 9.455702 10.010150 10.371582 10.774504 9.153693 7.051662 8.344969 7.389959 4.780934 5.623370 8.295185 2.409139 3.820449 1.784082 1.785786 0.000000 0.5202326 0.2231389 0.1772681 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= 208 208 209 209 209 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10153 NPrTT= 50496 LenC2= 8835 LenP2D= 27436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.43D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1124.11613448627 -1123.97136778628 0.144766699987 -1124.53553266817 -0.564164881885 -1124.56190530155 -0.026372633379 -1124.75133494931 -0.189429647759 -1124.77518082391 -0.023845874605 -1124.77939401191 -0.004213188001 -1124.77971757715 -0.000323565237 -1124.77974426075 -0.000026683602 -1124.77974828839 -0.000004027644 -1124.77971124249 0.000037045906 -1124.77971212480 -0.000000882313 -1124.77971175337 0.000000371436 -1124.77971241627 -0.000000662904 -1124.77971244139 -0.000000025119 -1124.77971244258 -0.000000001191 -1124.77971244276 -0.000000000179 -1124.77971244282 -0.000000000060 -1124.77971244278 0.000000000035 -1124.77971244 19 1.121969658993e+03 -5.373574209046e+03 1.759393300177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83440386e-01 2.29911231e+00 3.37715453e-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 31 32 33 34 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032293575 0.098287706 0.040065879 -0.072540030 -0.096073702 0.134393794 0.042125335 -0.082697708 -0.169104484 0.030338013 0.018124038 0.010351175 0.001197177 0.002002369 0.000176863 0.000009453 -0.000014558 -0.001741399 0.003658359 0.003718176 -0.002521534 0.001981469 -0.003944528 -0.006628253 -0.000563109 0.015129184 -0.018054919 -0.002049145 0.003394373 0.004312280 -0.032466310 0.054297411 -0.010287103 0.014914029 -0.005006070 -0.012735434 -0.001743091 -0.012706139 0.016555847 -0.003033328 0.005617679 -0.000890575 0.000263375 -0.000513706 -0.000365280 -0.000008068 0.000631740 -0.001595197 -0.007632218 0.010871870 -0.002569974 0.002691714 -0.004638236 0.008295856 0.000884278 -0.002076828 0.001213956 0.000173780 -0.000135019 -0.001020392 -0.001462394 -0.004092213 -0.002478160 0.003094497 0.005410957 -0.003679133 0.004714324 -0.001311826 0.006294015 0.000411300 -0.006060462 0.008707264 -0.003022132 0.001635534 -0.005580676 0.001590573 0.005651205 0.003775283 -0.002845576 -0.003390415 0.002942532 -0.000973455 -0.001193249 0.001506577 0.001730078 -0.000694396 -0.001256421 -0.008319680 -0.005573455 0.001800324 0.000591001 0.002905926 -0.003319359 -0.003709946 0.000940533 0.002910916 -0.003756808 -0.000754002 -0.000135480 -0.000812949 0.001650109 0.003438573 0.002275908 0.000607698 -0.002777361 0.169104484 0.029274704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.85290592635 -1124.85307289359 -0.000166967241 -1124.85301655213 0.000056341461 -1124.85307561478 -0.000059062653 -1124.85307935411 -0.000003739329 -1124.85334431577 -0.000264961662 -1124.85334437580 -0.000000060024 -1124.85334440100 -0.000000025205 -1124.85334493189 -0.000000530890 -1124.85334503632 -0.000000104430 -1124.85334504607 -0.000000009742 -1124.85334504659 -0.000000000521 -1124.85334504678 -0.000000000189 -1124.85334504684 -0.000000000064 -1124.85334505 14 1.120192861822e+03 -5.252148896844e+03 1.700197894176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 N 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 H 1S|2S|19 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74107 1.22731 0.97850 1.00426 1.15099 0.58442 1.79732 1.79702 1.79590 0.20977 0.20909 0.20819 0.69617 0.69973 0.69751 0.49876 0.45729 0.28363 1.13287 0.85889 0.98053 1.01571 1.16983 1.07418 1.01558 0.47675 0.41676 0.40012 1.13288 0.85887 0.98253 1.01584 1.18094 1.19719 0.87655 0.47592 0.47844 0.31390 1.15974 0.83057 0.86039 0.88424 0.97130 0.99751 0.94680 0.27116 0.27516 0.30959 1.15987 0.83022 0.90024 0.73609 0.96095 0.89544 1.02088 0.03479 0.18432 0.23107 1.17433 0.81413 0.72954 0.55805 0.87779 0.85716 0.88705 0.02663 0.03758 0.10939 1.17433 0.81426 0.72588 0.62127 0.88197 0.86097 0.90074 0.13495 0.09394 0.15768 1.17427 0.81432 0.72502 0.70596 0.87602 0.91086 0.91338 0.16534 0.21529 0.21349 1.17446 0.81415 0.77111 0.46772 0.84696 0.83236 0.88247 0.02083 0.20347 0.22496 1.17425 0.81437 0.72445 0.68816 0.88777 0.89956 0.91739 0.16436 0.19346 0.22435 1.17444 0.81391 0.75156 0.57708 0.83166 0.81179 0.93355 0.07894 0.06283 -0.00470 1.17440 0.81404 0.75770 0.53756 0.86710 0.84357 0.89922 0.17546 0.04948 0.10742 1.17439 0.81404 0.75623 0.54042 0.83641 0.86714 0.90943 0.06344 0.12176 0.16305 1.17446 0.81405 0.76323 0.38593 0.83724 0.83900 0.88236 0.00664 -0.00571 -0.15145 1.17440 0.81406 0.75394 0.55020 0.84548 0.85885 0.90392 0.12411 0.18862 0.18128 1.17439 0.81407 0.75268 0.55272 0.86183 0.85004 0.89926 0.19803 0.10320 0.12656 1.17419 0.81433 0.72334 0.73427 0.90558 0.89344 0.93576 0.19341 0.17842 0.24691 0.51256 0.26227 0.51316 0.29581 0.51376 0.28140 0.50999 0.25359 0.51023 0.26992 0.50995 0.28644 0.51119 0.27540 0.51015 0.27750 0.51097 0.27654 0.51039 0.25991 0.50658 0.20792 0.50713 0.20973 0.48516 0.21633 0.51468 0.24165 0.51414 0.24321 0.50621 0.25402 0.50713 0.25770 0.51071 0.26050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.963063 -0.541205 -0.513074 -0.506427 0.046130 -0.071638 -0.366002 -0.713944 -0.238507 -0.688113 -0.031052 -0.225954 -0.246320 0.454257 -0.394848 -0.332768 -0.799645 0.225168 0.191028 0.204834 0.236421 0.219850 0.203612 0.213408 0.212345 0.212492 0.229699 0.285498 0.283133 0.298513 0.243669 0.242654 0.239769 0.235165 0.228788 0.00000 1.77581565e-01 2.16982269e+00 3.62887650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4514 5.5151 0.9224 5.6099 -85.9383 -121.8422 -108.5181 -11.8960 3.6338 -5.3584 19.4946 -16.4093 -3.0853 -11.8960 3.6338 -5.3584 -12.9136 47.9944 -27.8586 10.0806 35.5569 6.9776 0.4683 11.0008 -13.1482 -8.0075 -5446.4193 -2283.1198 -637.7996 -170.0567 -164.9713 -133.2493 56.1619 -122.6534 19.9726 -1256.7499 -1023.7911 -483.3343 -11.3624 3.0479 -45.4540 0 -1124.853345 9.168E-9 8.402E-5 14.4937521,-12.1999209,-2.2938312,-8.8443617,2.701615,-3.983865 C01 [X(C12H18N2O2S1)] 0.1775816 2.1698227 0.3628877 @ 0.000086033 -0.000121183 0.000278913 0.000021716 0.000073036 -0.000105731 0.000026023 -0.000052904 -0.000134410 -0.000102032 0.000399724 -0.000193536 0.000078339 -0.000304025 0.000338072 0.000110388 0.000072315 -0.000020549 -0.000019373 0.000018591 -0.000022740 -0.000028002 0.000016988 0.000026078 -0.000241111 0.000029203 -0.000140033 0.000035350 -0.000027777 0.000000534 -0.000027884 0.000133804 0.000008285 0.000039118 -0.000084478 0.000026991 0.000000066 -0.000073539 0.000018606 -0.000000358 0.000001493 -0.000008303 -0.000024069 0.000027113 -0.000035507 -0.000007895 0.000027889 -0.000003072 0.000027863 -0.000044355 0.000029958 -0.000008881 -0.000039828 0.000036228 0.000003002 0.000000816 0.000008565 0.000004816 0.000004992 0.000005513 -0.000002506 -0.000022920 -0.000027233 0.000015715 0.000018991 -0.000015987 0.000008904 -0.000008601 0.000004328 0.000014278 0.000005813 -0.000007493 -0.000013814 0.000004959 -0.000012392 -0.000001407 0.000020772 0.000015917 -0.000017750 -0.000006172 0.000021727 -0.000013827 0.000013111 -0.000012293 0.000009939 -0.000003808 -0.000004430 0.000065280 -0.000130182 -0.000090232 0.000003416 0.000014825 0.000008048 0.000000328 -0.000003429 0.000004004 -0.000026197 0.000004935 -0.000004214 -0.000014231 0.000011690 0.000015182 -0.000001239 0.000022138 -0.000008794 236.2055999999999 AuxInfo=1/0/N:10,8,17,7,15,16,12,13,9,6,14,11,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s6;s6;s5s6;s7;s1;s11;s11;;s12s14;s13s14;s14;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000277890 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:10,8,17,7,15,16,12,13,9,6,14,11,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s6;s6;s5s6;s7;s1;s11;s11;;s12s14;s13s14;s14;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26676.inp" -scrdir="/scratch/" chk=000277890-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 000277890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000104 0.078684 0.028839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516159e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.9047854240 214 492 214 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:10,8,17,7,15,16,12,13,9,6,14,11,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s6;s6;s5s6;s7;s1;s11;s11;;s12s14;s13s14;s14;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628153 0.000000 1.624991 2.845291 0.000000 1.925015 2.754960 2.941240 0.000000 2.755120 3.978917 3.174526 1.383389 0.000000 5.157949 6.387071 5.157712 3.736973 2.461030 0.000000 6.257881 7.396728 6.506153 4.645846 3.515614 1.558948 0.000000 5.985864 7.134146 5.690657 4.685554 3.529392 1.552179 2.561660 0.000000 3.965392 5.015990 4.262902 2.335324 1.311872 1.511577 2.530079 2.504445 0.000000 6.167820 7.302990 6.661659 4.638986 3.657961 2.596485 1.543121 3.953209 3.112596 0.000000 1.872801 2.871024 2.845338 2.933085 3.442098 5.697380 6.539106 6.833230 4.736250 6.029372 0.000000 2.821741 4.117733 3.120110 3.734164 3.740078 5.606299 6.456768 6.746728 4.984960 5.911061 1.402186 0.000000 2.818430 3.137509 4.087120 3.638986 4.391843 6.657778 7.290486 7.890209 5.602878 6.583610 1.404356 2.475364 0.000000 4.668952 5.436949 5.408882 5.401111 5.617365 7.401763 7.865385 8.747649 6.776598 6.895457 2.796370 2.468265 2.467485 0.000000 4.132864 5.249704 4.510988 4.919857 4.883676 6.531536 7.160993 7.782345 6.052254 6.364988 2.406600 1.413453 2.835865 1.418926 0.000000 4.128524 4.528853 5.216218 4.847959 5.392701 7.443265 7.913057 8.780246 6.564288 6.988419 2.406773 2.837144 1.410211 1.422077 2.445094 0.000000 6.186495 6.902205 6.877148 6.849951 6.990785 8.578527 8.885291 9.970599 8.082130 7.767101 4.314031 3.859931 3.853515 1.517702 2.555367 2.550184 0.000000 4.999824 6.411255 4.830506 3.903437 2.521449 1.106891 2.181553 2.183913 2.123231 2.778727 5.304522 4.963176 6.366728 6.808673 5.814520 7.037132 7.932960 0.000000 6.617805 7.567498 6.986824 4.840105 3.916646 2.187992 1.109990 2.825176 2.753780 2.186938 7.069505 7.175724 7.722341 8.543258 7.939293 8.431516 9.601671 3.093189 0.000000 7.166933 8.383901 7.249794 5.652232 4.435533 2.174265 1.108389 2.704941 3.467519 2.182262 7.406028 7.169351 8.220919 8.594306 7.808470 8.773658 9.535451 2.550999 1.774938 0.000000 5.590997 6.740516 5.050796 4.569349 3.500421 2.207225 3.530801 1.104153 2.757784 4.786912 6.610787 6.518771 7.769129 8.705570 7.660974 8.736365 9.994189 2.533674 3.836186 3.732450 0.000000 6.909687 8.142261 6.513386 5.676863 4.435290 2.195797 2.797739 1.105497 3.467764 4.204535 7.616316 7.367673 8.702989 9.328468 8.303345 9.494317 10.464058 2.532715 3.185085 2.479659 1.790481 0.000000 6.417569 7.372857 6.268912 4.945159 3.986908 2.206964 2.826844 1.107134 2.786694 4.301751 7.406741 7.492645 8.365346 9.430638 8.562364 9.326195 10.683506 3.111369 2.638901 3.043808 1.790630 1.786479 0.000000 4.410832 5.147245 4.868473 2.610222 2.123631 2.242332 2.895719 2.842129 1.111455 3.589099 5.375557 5.836829 6.086797 7.516716 6.921296 7.130486 8.839129 3.111053 2.668128 3.864226 3.159978 3.868740 2.673272 0.000000 6.123251 7.411338 6.483628 4.862776 3.783406 2.860001 2.196129 4.247821 3.516690 1.105925 5.757582 5.396848 6.391720 6.350987 5.717915 6.656224 7.137183 2.591989 3.110950 2.543805 4.958392 4.376071 4.833082 4.243636 0.000000 7.174847 8.233405 7.744252 5.599652 4.712366 3.553919 2.197116 4.752691 4.105340 1.105300 6.952331 6.846956 7.375419 7.580529 7.169517 7.671950 8.315341 3.800103 2.527799 2.525796 5.684317 4.874953 4.968111 4.412705 1.788281 0.000000 5.454693 6.457589 6.176586 3.873536 3.146158 2.871514 2.201757 4.331568 2.808963 1.105001 5.298066 5.387239 5.714433 6.260441 5.876217 6.175700 7.204688 3.125658 2.561481 3.110763 5.041247 4.819819 4.596421 3.188698 1.781206 1.788343 0.000000 2.932227 4.431451 2.670693 3.798365 3.521388 5.147444 6.163750 6.132814 4.696243 5.831338 2.173158 1.094090 3.457130 3.468750 2.198494 3.930888 4.752001 4.402588 6.947418 6.778916 5.802991 6.691378 6.962635 5.638543 5.266461 6.835809 5.466796 0.000000 2.924972 2.672576 4.398786 3.632246 4.658576 7.009601 7.623772 8.184563 5.791328 6.983766 2.175023 3.456922 1.094636 3.468906 3.930141 2.195615 4.744271 6.877348 7.910369 8.624057 8.063736 9.079688 8.530423 6.084910 6.952659 7.742457 6.023227 4.344169 0.000000 2.423846 2.720995 3.366039 1.046105 2.103164 4.115540 5.018942 4.817777 2.618031 5.208188 3.771519 4.690689 4.343005 6.320194 5.903525 5.633332 7.777121 4.496471 5.002996 6.038902 4.660210 5.885517 4.866012 2.471014 5.593406 6.112406 4.442518 4.728721 4.103985 0.000000 4.991894 6.221912 5.105441 5.722663 5.470028 6.806333 7.407104 8.013772 6.554527 6.612672 3.402259 2.170313 3.931544 2.178611 1.095678 3.439111 2.760927 5.959714 8.285746 7.919993 7.896495 8.404075 8.883214 7.510454 5.818080 7.385993 6.289869 2.528081 5.025790 6.733342 0.000000 4.986761 5.117979 6.186151 5.614896 6.264919 8.307664 8.664153 9.677130 7.381332 7.653248 3.403505 3.933372 2.168502 2.181894 3.439112 1.096235 2.751245 7.967724 9.112320 9.551434 9.681981 10.409431 10.161364 7.853445 7.384413 8.237749 6.783943 5.027075 2.525751 6.310859 4.345996 0.000000 6.651400 7.194418 7.327729 7.525234 7.792320 9.520490 9.898629 10.878601 8.942966 8.814872 4.817009 4.476169 4.226851 2.175052 3.249772 2.904676 1.106313 8.880873 10.593298 10.574883 10.836512 11.408291 11.584398 9.671130 8.208273 9.381760 8.211366 5.378879 5.013485 8.400992 3.470689 2.873452 0.000000 6.673372 7.313288 7.532109 7.088479 7.245331 8.740831 8.865485 10.203113 8.245711 7.622832 4.827813 4.537418 4.182103 2.177677 3.325138 2.833032 1.105471 8.174758 9.522771 9.529102 10.336037 10.693656 10.853972 8.934050 7.057255 8.044457 7.027265 5.468423 4.948246 7.991367 3.588593 2.736702 1.778575 0.000000 6.678881 7.579633 7.163048 7.313883 7.260569 8.621054 8.916453 9.982860 8.306179 7.808425 4.834929 4.074570 4.646257 2.180867 2.663800 3.470751 1.102882 7.869805 9.725145 9.455702 10.010150 10.371582 10.774503 9.153693 7.051662 8.344969 7.389958 4.780934 5.623370 8.295185 2.409140 3.820449 1.784083 1.785786 0.000000 C12H18N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:10,8,17,7,15,16,12,13,9,6,14,11,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s6;s6;s5s6;s7;s1;s11;s11;;s12s14;s13s14;s14;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5202326 0.2231389 0.1772681 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= 10153 NPrTT= 50496 LenC2= 8835 LenP2D= 27436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.43D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1124.16040818103 -1123.61778503596 0.542623145076 -1124.15793679219 -0.540151756230 -1124.36881766283 -0.210880870641 -1124.70994037173 -0.341122708899 -1124.76600637379 -0.056066002064 -1124.84527132110 -0.079264947305 -1124.85062425125 -0.005352930150 -1124.85287311898 -0.002248867738 -1124.85323651062 -0.000363391639 -1124.85326716939 -0.000030658763 -1124.85327319340 -0.000006024014 -1124.85332731937 -0.000054125975 -1124.85332626243 0.000001056943 -1124.85332755169 -0.000001289254 -1124.85332765770 -0.000000106013 -1124.85332779593 -0.000000138232 -1124.85332781819 -0.000000022259 -1124.85332781895 -0.000000000755 -1124.85332781903 -0.000000000080 -1124.85332781902 0.000000000007 -1124.85332781901 0.000000000007 -1124.85332782 22 1.120193048933e+03 -5.252149268218e+03 1.700198106042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605972. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 4.33D+02 1.02D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 2.21D+02 2.93D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 7.31D-01 1.45D-01. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 2.95D-04 2.08D-03. 64 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 4.21D-08 1.92D-05. 6 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 3.68D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 1.01D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.857 12.738 179.774 -12.101 11.760 149.818 380.309 0.297 332.139 -41.474 38.650 354.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2175.600S 2018-03-26T00:32:35.000+02:00 -88.29617 -18.76790 -18.76605 -14.06072 -14.04675 -9.95975 -9.94517 -9.94102 -9.93524 -9.93467 -9.92720 -9.92700 -9.91418 -9.90806 -9.89996 -9.89120 -9.88273 -7.88765 -5.90754 -5.90575 -5.90478 -0.97747 -0.92722 -0.88132 -0.80838 -0.76846 -0.73437 -0.71699 -0.70133 -0.66458 -0.65781 -0.61097 -0.58503 -0.57496 -0.55932 -0.53882 -0.51585 -0.49058 -0.48290 -0.45255 -0.44206 -0.42679 -0.40689 -0.40585 -0.39987 -0.39643 -0.39138 -0.39006 -0.37775 -0.36789 -0.35706 -0.35224 -0.34118 -0.33617 -0.32929 -0.32264 -0.31868 -0.30003 -0.29587 -0.28804 -0.26430 -0.25174 -0.25110 -0.24336 -0.24241 -0.24047 -0.23160 -0.20891 -0.09959 -0.07636 -0.06035 -0.04745 -0.02260 0.00599 0.01806 0.06635 0.07647 0.08302 0.08737 0.09780 0.09921 0.10174 0.12017 0.12355 0.12781 0.13766 0.14042 0.14394 0.15409 0.15495 0.16136 0.16651 0.16702 0.16908 0.17606 0.18486 0.18576 0.19292 0.19477 0.20530 0.20924 0.23282 0.23610 0.24937 0.25298 0.25853 0.27103 0.27476 0.28575 0.29500 0.30226 0.31647 0.32012 0.32589 0.33310 0.33677 0.34317 0.34448 0.35374 0.35596 0.35750 0.37656 0.37971 0.38834 0.39105 0.39863 0.40182 0.41073 0.41449 0.42213 0.43978 0.44880 0.46253 0.46941 0.47842 0.49360 0.49969 0.51394 0.51827 0.52731 0.55856 0.57221 0.60317 0.60597 0.61202 0.62421 0.63151 0.64876 0.68024 0.69201 0.69902 0.71089 0.72810 0.74416 0.76265 0.78934 0.80748 0.82448 0.84200 0.86360 0.87919 0.90092 0.91421 0.92255 0.93831 0.96488 0.97509 0.98718 0.99731 1.00894 1.02663 1.03063 1.04190 1.04789 1.05519 1.06598 1.08746 1.09531 1.11843 1.13288 1.15278 1.15709 1.19649 1.20960 1.23394 1.25808 1.30825 1.34393 1.37379 1.41869 1.43343 1.45951 1.55032 5.07092 5.07607 5.13564 7.39731 22.27235 22.44466 22.51165 22.55295 22.56312 22.59595 22.60854 22.63690 22.64836 22.66228 22.68286 22.75946 31.38067 31.48396 41.43132 41.44496 191.63819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.963220 -0.541230 -0.513103 -0.506409 0.046132 -0.071523 -0.365949 -0.713888 -0.238624 -0.688100 -0.031321 -0.225926 -0.246126 0.454283 -0.394961 -0.332710 -0.799686 0.225136 0.191018 0.204808 0.236409 0.219830 0.203580 0.213413 0.212329 0.212486 0.229690 0.285505 0.283105 0.298502 0.243666 0.242670 0.239794 0.235184 0.228796 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 S O O N N C C C C C C C C C C C C 0.963220 -0.541230 -0.513103 -0.207907 0.046132 0.153613 0.029877 -0.054069 -0.025210 -0.033595 -0.031321 0.059578 0.036979 0.454283 -0.151295 -0.090041 -0.095912 0.00000 -2.44381919e-01 2.13547757e+00 -5.01624738e-01 2.35856607e+02 1.27384604e+01 1.79773850e+02 -1.21013019e+01 1.17600207e+01 1.49818040e+02 -9.0562 -6.4214 -0.0008 0.0008 0.0010 7.9112 10.2354 13.9880 19.9579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6158 11.3483 19.6978 28.4447 54.1319 70.6057 91.1590 100.8807 130.0162 140.0171 179.0842 193.7758 196.5769 216.2622 221.7757 229.6306 258.7307 287.6221 305.9743 350.1690 362.5744 389.0397 395.4758 407.8949 422.6283 479.3434 497.5913 504.6070 518.5935 584.9903 622.0171 708.3623 750.8597 776.6943 780.8107 813.7957 830.2187 831.7603 850.2614 902.0486 921.8402 950.6829 964.4773 967.4907 983.7215 986.1342 988.7179 998.4477 1018.6522 1035.9235 1049.8642 1056.6407 1091.0076 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