Gaussian 09 GINC-KIMIK2024 CBGUSER 000233374 EM64L-G09RevD.01 19-Dec-2017 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 262.22299999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,10,12,7,11,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:32SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s4s5s10;s6;s8s12;s9s12;s10;s10;s15;s16;s17s18;s8;s9;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4888.inp" -scrdir="/scratch/" chk=000233374.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 000233374 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 32 16 16 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 15 15 16 16 17 17 18 18 19 2 3 4 7 11 11 29 30 12 31 32 8 9 13 20 14 21 11 15 16 13 14 22 23 17 24 18 25 19 26 19 27 28 1.4743 1.4471 1.7004 1.7111 1.3059 1.3904 1.0035 1.03 1.3949 1.0058 1.0058 1.4023 1.4029 1.3894 1.0962 1.3882 1.0984 1.4968 1.4022 1.4015 1.4173 1.4182 1.0855 1.0854 1.3971 1.0893 1.3981 1.0923 1.3995 1.0889 1.3983 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 11 29 12 12 31 1 1 8 7 7 13 7 7 14 11 11 15 4 4 5 6 6 13 8 8 12 9 9 12 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 7 4 7 7 11 29 30 30 31 32 32 8 9 9 13 20 20 14 21 21 15 16 16 5 10 10 13 14 14 12 22 22 12 23 23 17 24 24 18 25 25 19 26 26 19 27 27 18 28 28 117.3382 106.4368 109.1248 108.1835 110.8176 104.012 127.7023 121.9674 120.8907 117.1367 119.5285 119.5465 115.0804 120.4482 119.856 119.695 120.7761 119.8648 119.3589 120.8506 119.504 119.6449 120.2696 119.2616 120.4635 125.1112 119.3645 115.5243 119.91 119.8706 120.167 119.2828 120.1935 120.5209 119.2262 120.269 120.5022 119.5735 120.3172 120.1042 119.5789 119.8273 120.5897 120.1283 119.8821 119.9891 120.1192 119.786 120.094 120.1287 119.9084 119.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 7 2 2 3 3 4 4 1 1 29 29 30 30 31 31 32 32 1 1 9 9 1 1 8 8 7 7 20 20 7 7 21 21 15 15 16 16 11 11 16 16 11 11 15 15 6 6 14 14 6 6 13 13 10 10 24 24 10 10 25 25 15 15 26 26 16 16 27 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 8 9 8 9 8 9 5 10 4 10 4 10 13 14 13 14 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 4 5 4 5 17 24 17 24 18 25 18 25 8 22 8 22 9 23 9 23 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 15.5997 -111.3332 130.7937 175.7817 -4.5533 -53.5359 126.1291 62.5028 -117.8322 -3.2734 176.7206 176.7644 -3.2298 -2.3747 177.6311 15.3322 -167.2961 167.1037 -15.5245 179.2889 -0.5627 -0.3767 179.7718 -179.2089 0.5494 0.4587 -179.783 0.3086 179.7021 -179.8391 -0.4457 -0.4684 -179.8929 179.7736 0.3492 122.9977 -57.0077 -56.1629 123.8316 179.9975 -0.8201 -0.852 178.3304 -179.7971 0.9369 1.0439 -178.2221 177.0452 -2.3462 -0.3187 -179.7101 -176.967 2.456 0.3979 179.821 0.1179 179.8716 -179.0663 0.6875 -0.5023 179.8403 178.758 -0.8994 0.4185 -179.8825 -179.335 0.364 -0.2248 -179.9236 179.4316 -0.2672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 8970 LenP2D= 28359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.84D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00530 0.00840 0.01438 0.01689 0.01737 0.01759 0.01848 0.01870 0.01937 0.02022 0.02063 0.02075 0.02087 0.02090 0.02098 0.02103 0.02108 0.02111 0.02112 0.02114 0.02132 0.02161 0.02182 0.02277 0.03294 0.07960 0.10446 0.12001 0.13308 0.15438 0.15796 0.15945 0.15985 0.15999 0.15999 0.16000 0.16000 0.16002 0.16006 0.16019 0.16042 0.16336 0.19391 0.19775 0.21875 0.21999 0.22011 0.22090 0.23349 0.23774 0.24289 0.24712 0.24949 0.25022 0.25408 0.26438 0.27623 0.33375 0.33877 0.34110 0.34543 0.34895 0.34901 0.34928 0.35085 0.35346 0.35528 0.40202 0.41222 0.41651 0.41719 0.42207 0.44216 0.44383 0.45020 0.45698 0.45801 0.46075 0.46286 0.46503 0.46683 0.47041 0.47155 0.47786 0.51920 0.56238 0.67523 0.87947 1.01626 RFO step: Lambda=-9.87412304D-08. 1 2 0.00063729 0.00000026 0.00000026 0.00000023 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 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 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 3.14254 3.07433 3.57327 3.51071 2.54658 2.59211 1.92255 1.96288 2.62771 1.91982 1.91980 2.65767 2.65715 2.65550 2.06869 2.65570 2.06847 2.83302 2.68325 2.68077 2.69989 2.70031 2.07134 2.07141 2.66820 2.07183 2.66478 2.06743 2.67248 2.07015 2.67450 2.06988 2.07045 2.08001 1.93441 1.87168 1.89073 1.88579 1.77613 2.01679 2.09810 2.06446 2.11890 2.11036 2.11079 2.06198 2.06283 2.07910 2.14091 2.06947 2.09490 2.11862 2.07001 2.09854 2.11432 2.11020 2.08576 2.08719 2.22264 1.99997 2.06046 2.10214 2.10187 2.07914 2.10369 2.08972 2.08977 2.10307 2.09000 2.09011 2.09633 2.10031 2.08581 2.09607 2.06893 2.11818 2.09677 2.09079 2.09556 2.09861 2.09008 2.09449 2.09126 2.09498 2.09694 0.49444 -1.81808 2.48020 -2.64707 0.46712 -0.38444 2.72975 1.60414 -1.56485 -0.13686 3.02100 2.97336 -0.18498 -0.10591 3.01893 0.00151 -3.13212 3.13187 -0.00177 3.12177 0.00173 0.00861 -3.11142 -3.12101 -0.00574 -0.00810 3.10716 0.00068 -3.13929 3.12041 -0.01957 -0.00169 3.13632 -3.11671 0.02130 2.60581 -0.52114 -0.52699 2.62925 3.13369 -0.04955 -0.01671 3.08324 -3.13382 0.00448 0.01646 -3.12843 3.13945 -0.00376 -0.00999 3.12998 -3.13894 0.00624 0.01051 -3.12751 0.00509 3.13493 -3.09521 0.03463 -0.00459 3.13370 3.14039 -0.00451 0.00686 -3.14005 -3.12295 0.01333 -0.00712 3.13980 3.13779 0.00152 0.00014 0.00001 -0.00015 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 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0.00041 -0.00020 0.00002 -0.00012 0.00010 -0.00036 -0.00013 -0.00012 -0.00015 0.00035 0.00037 0.00001 0.00003 -0.00075 -0.00056 0.00058 0.00076 0.00021 0.00029 -0.00002 0.00006 -0.00020 -0.00024 0.00004 -0.00001 0.00005 0.00006 -0.00004 -0.00003 -0.00007 -0.00009 -0.00003 -0.00005 0.00001 -0.00001 0.00009 0.00007 0.00002 0.00002 -0.00006 -0.00006 0.00002 -0.00005 0.00010 0.00003 0.00010 0.00009 -0.00009 -0.00009 -0.00008 -0.00007 0.00010 0.00012 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00007 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00006 0.00003 0.00004 0.00013 0.00003 -0.00051 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00007 -0.00009 -0.00003 0.00002 0.00008 0.00013 0.00009 -0.00005 0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00005 -0.00001 0.00006 -0.00005 -0.00010 0.00003 0.00007 0.00001 0.00008 -0.00009 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00005 0.00009 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00010 0.00025 0.00010 0.00033 0.00030 0.00028 0.00025 0.00038 0.00035 0.00001 -0.00013 0.00005 0.00019 -0.00010 0.00005 -0.00005 -0.00017 0.00026 0.00014 0.00006 -0.00006 0.00009 -0.00003 -0.00008 0.00001 -0.00011 -0.00002 -0.00007 -0.00005 0.00004 0.00006 0.00011 0.00008 0.00002 -0.00001 0.00035 0.00022 0.00011 -0.00001 -0.00004 0.00001 0.00020 0.00024 -0.00001 0.00020 -0.00024 -0.00003 -0.00004 -0.00006 0.00008 0.00006 0.00002 0.00005 -0.00010 -0.00007 -0.00009 -0.00006 -0.00013 -0.00010 0.00017 0.00010 -0.00005 -0.00012 0.00002 0.00004 -0.00001 0.00002 -0.00006 -0.00009 0.00001 -0.00002 0.00019 -0.00007 -0.00098 -0.00011 0.00008 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00004 -0.00003 0.00000 -0.00003 0.00001 -0.00011 -0.00006 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00006 0.00005 0.00008 -0.00016 0.00006 0.00006 0.00014 -0.00004 0.00012 -0.00005 0.00000 0.00002 0.00000 -0.00013 0.00015 -0.00002 0.00001 -0.00007 0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00010 0.00010 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00037 0.00054 0.00051 0.00013 0.00033 0.00016 0.00035 0.00002 0.00022 -0.00011 -0.00028 0.00039 0.00057 -0.00009 0.00008 -0.00080 -0.00074 0.00084 0.00090 0.00026 0.00024 0.00006 0.00003 -0.00027 -0.00023 -0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00001 -0.00006 0.00036 0.00021 0.00021 0.00006 -0.00002 0.00002 0.00014 0.00018 0.00001 0.00015 -0.00014 0.00000 0.00006 0.00003 -0.00001 -0.00003 -0.00007 -0.00001 0.00000 0.00005 -0.00007 -0.00007 -0.00011 -0.00011 0.00009 0.00003 -0.00007 -0.00013 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00003 3.14273 3.07425 3.57229 3.51060 2.54666 2.59208 1.92254 1.96285 2.62768 1.91979 1.91977 2.65769 2.65711 2.65547 2.06870 2.65567 2.06848 2.83291 2.68319 2.68080 2.69987 2.70031 2.07133 2.07139 2.66821 2.07183 2.66473 2.06742 2.67243 2.07014 2.67451 2.06987 2.07044 2.07996 1.93446 1.87176 1.89057 1.88585 1.77618 2.01693 2.09806 2.06457 2.11885 2.11036 2.11081 2.06198 2.06270 2.07926 2.14089 2.06948 2.09482 2.11868 2.07003 2.09855 2.11429 2.11022 2.08573 2.08721 2.22255 2.00007 2.06046 2.10215 2.10186 2.07915 2.10368 2.08971 2.08979 2.10306 2.09001 2.09012 2.09632 2.10034 2.08578 2.09605 2.06890 2.11822 2.09677 2.09075 2.09560 2.09861 2.09010 2.09447 2.09127 2.09500 2.09691 0.49481 -1.81754 2.48070 -2.64694 0.46745 -0.38428 2.73010 1.60417 -1.56463 -0.13697 3.02072 2.97375 -0.18442 -0.10600 3.01901 0.00071 -3.13286 3.13271 -0.00086 3.12203 0.00197 0.00867 -3.11139 -3.12128 -0.00597 -0.00817 3.10714 0.00066 -3.13929 3.12041 -0.01954 -0.00165 3.13631 -3.11671 0.02125 2.60617 -0.52093 -0.52678 2.62931 3.13367 -0.04952 -0.01658 3.08341 -3.13381 0.00464 0.01631 -3.12842 3.13951 -0.00373 -0.01000 3.12995 -3.13901 0.00622 0.01050 -3.12746 0.00502 3.13486 -3.09532 0.03452 -0.00450 3.13372 3.14032 -0.00463 0.00687 -3.14003 -3.12294 0.01335 -0.00714 3.13977 3.13783 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000020 0.002242 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064556e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 15 15 16 16 17 17 18 18 19 2 3 4 7 11 11 29 30 12 31 32 8 9 13 20 14 21 11 15 16 13 14 22 23 17 24 18 25 19 26 19 27 28 1.663 1.6269 1.8909 1.8578 1.3476 1.3717 1.0174 1.0387 1.3905 1.0159 1.0159 1.4064 1.4061 1.4052 1.0947 1.4053 1.0946 1.4992 1.4199 1.4186 1.4287 1.4289 1.0961 1.0961 1.412 1.0964 1.4101 1.094 1.4142 1.0955 1.4153 1.0953 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 11 11 29 12 12 31 1 1 8 7 7 13 7 7 14 11 11 15 4 4 5 6 6 13 8 8 12 9 9 12 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 7 4 7 7 11 29 30 30 31 32 32 8 9 9 13 20 20 14 21 21 15 16 16 5 10 10 13 14 14 12 22 22 12 23 23 17 24 24 18 25 25 19 26 26 19 27 27 18 28 28 119.176 110.8335 107.2396 108.3308 108.0478 101.7646 115.5538 120.2121 118.2846 121.4041 120.9148 120.9394 118.1428 118.1915 119.1238 122.6651 118.5717 120.0287 121.3878 118.603 120.2375 121.1418 120.9057 119.5052 119.5872 127.3482 114.5897 118.0559 120.444 120.4282 119.1262 120.5325 119.7322 119.7352 120.4971 119.7479 119.7547 120.1107 120.3387 119.508 120.096 118.5409 121.3628 120.1363 119.7933 120.067 120.2416 119.7527 120.0055 119.8202 120.0333 120.1459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 7 2 2 3 3 4 4 1 1 29 29 30 30 31 31 32 32 1 1 9 9 1 1 8 8 7 7 20 20 7 7 21 21 15 15 16 16 11 11 16 16 11 11 15 15 6 6 14 14 6 6 13 13 10 10 24 24 10 10 25 25 15 15 26 26 16 16 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 11 11 8 9 8 9 8 9 5 10 4 10 4 10 13 14 13 14 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 4 5 4 5 17 24 17 24 18 25 18 25 8 22 8 22 9 23 9 23 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28.3291 -104.1682 142.1049 -151.666 26.7641 -22.0267 156.4033 91.9106 -89.6594 -7.8413 173.0904 170.3611 -10.5989 -6.0683 172.9717 0.0867 -179.4575 179.443 -0.1012 178.864 0.0993 0.4932 -178.2715 -178.8206 -0.3289 -0.4643 178.0274 0.0389 -179.8682 178.786 -1.1211 -0.0967 179.6981 -178.5742 1.2206 149.3017 -29.8591 -30.1941 150.6451 179.547 -2.8389 -0.9576 176.6565 -179.5545 0.2568 0.943 -179.2457 179.8775 -0.2154 -0.5724 179.3347 -179.848 0.3573 0.6019 -179.1929 0.2916 179.6181 -177.3423 1.9842 -0.263 179.5476 179.9311 -0.2583 0.393 -179.9116 -178.9316 0.7637 -0.4079 179.8971 179.782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,10,12,7,11,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:32SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s4s5s10;s6;s8s12;s9s12;s10;s10;s15;s16;s17s18;s8;s9;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.474299 0.000000 1.447056 2.495400 0.000000 1.700376 2.546273 2.553611 0.000000 3.153165 2.716719 4.055993 2.393168 0.000000 5.905458 6.533229 6.567511 6.526359 8.231009 0.000000 1.711113 2.598936 2.604197 2.688517 4.422570 4.194384 0.000000 2.706714 3.898472 3.157143 3.220244 5.366478 3.695211 1.402304 0.000000 2.699254 2.899724 3.714677 3.746406 4.960170 3.694066 1.402872 2.425611 0.000000 4.062098 4.452335 4.776420 2.421316 2.442698 8.330957 4.968505 5.323669 5.846860 0.000000 2.704219 2.959200 3.563327 1.305941 1.390356 7.547974 3.814828 4.460448 4.642916 1.496758 0.000000 4.511352 5.181351 5.201915 5.200950 6.929073 1.394928 2.800293 2.421813 2.420980 7.135654 6.257432 0.000000 4.000606 5.024339 4.475482 4.497069 6.556734 2.434341 2.427063 1.389366 2.808300 6.432319 5.669197 1.417253 0.000000 3.995016 4.284847 4.889079 4.892624 6.224051 2.434719 2.427450 2.809564 1.388209 6.877555 5.815835 1.418247 2.457678 0.000000 5.084096 5.264138 5.999168 3.514475 3.039910 8.733433 5.774065 6.157672 6.430969 1.402236 2.514446 7.647326 7.101648 7.343613 0.000000 4.653205 5.313814 4.997625 3.034055 3.537080 8.938257 5.600302 5.698540 6.684499 1.401545 2.501077 7.753881 6.835102 7.687126 2.433797 0.000000 6.353925 6.634880 7.164772 4.710347 4.359535 9.689312 6.983021 7.193115 7.690711 2.419068 3.793413 8.686258 8.062659 8.516039 1.397096 2.802395 0.000000 6.017708 6.675275 6.354607 4.366785 4.718298 9.877074 6.843079 6.808785 7.905543 2.419410 3.785468 8.783091 7.833175 8.815658 2.802696 1.398107 2.424599 0.000000 6.749972 7.241610 7.317094 5.054963 5.049793 10.226156 7.451590 7.482940 8.350713 2.791657 4.288375 9.209851 8.397102 9.189320 2.423527 2.423236 1.399545 1.398328 0.000000 2.863746 4.265234 2.961962 3.052812 5.397596 4.580925 2.167714 1.096188 3.419314 5.017622 4.323332 3.415749 2.150665 3.905736 5.991732 5.130671 6.918518 6.193843 7.009380 0.000000 2.845114 2.459641 3.944510 3.976489 4.646889 4.584958 2.166197 3.418858 1.098434 5.961244 4.647503 3.419321 3.906675 2.154562 6.479178 6.929703 7.810830 8.188974 8.576494 4.323064 0.000000 4.857394 5.997482 5.164588 5.177791 7.367287 2.678499 3.410285 2.150714 3.893765 6.950600 6.356780 2.179325 1.085487 3.443824 7.620981 7.187724 8.449250 8.065776 8.656235 2.472789 4.992128 0.000000 4.849598 4.878680 5.789789 5.778075 6.839059 2.678371 3.410952 3.894921 2.150372 7.668614 6.587877 2.179926 3.443435 1.085367 8.017629 8.576726 9.203672 9.695485 9.979616 4.991089 2.478677 4.345742 0.000000 5.100722 5.039361 6.203913 3.734256 2.908524 8.484657 5.677558 6.223537 6.104788 2.166817 2.729474 7.434161 7.087641 6.982983 1.089349 3.421223 2.159925 3.891929 3.411124 6.248826 6.032528 7.706106 7.536769 0.000000 4.299358 5.121858 4.341632 2.882102 3.770526 8.847956 5.350579 5.383240 6.561670 2.163418 2.700375 7.619792 6.598483 7.602716 3.420740 1.092305 3.894507 2.168440 3.416675 4.687356 6.855199 6.921011 8.551736 4.319684 0.000000 7.203335 7.376987 8.112838 5.609649 5.079965 10.172042 7.729089 7.963568 8.305793 3.406901 4.669393 9.250947 8.733955 9.052047 2.157157 3.891228 1.088864 3.410679 2.160501 7.773327 8.384151 9.121691 9.656064 2.486003 4.983286 0.000000 6.669178 7.440096 6.806544 5.090668 5.619658 10.488071 7.502506 7.337964 8.656140 3.406800 4.656885 9.411803 8.354291 9.547795 3.891937 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74090 1.22758 0.97499 1.00613 1.15105 0.42637 1.79931 1.79938 1.80028 0.20847 0.20844 0.20722 0.74373 0.73879 0.75599 0.50079 0.44023 0.25371 1.13247 0.85919 0.94455 1.01864 1.23584 1.19088 0.99874 0.49957 0.45026 0.30628 1.13254 0.85905 0.95835 1.01477 1.23970 1.10797 1.06076 0.45167 0.36138 0.33433 1.15964 0.83034 0.86130 0.81786 0.89545 1.00976 1.07057 0.06900 0.31956 0.34909 1.15911 0.83130 0.82404 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AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,10,12,7,11,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:32SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s4s5s10;s6;s8s12;s9s12;s10;s10;s15;s16;s17s18;s8;s9;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.662959 0.000000 1.626863 2.837227 0.000000 1.890894 2.928755 2.856069 0.000000 3.063651 2.733552 4.027027 2.437274 0.000000 6.051764 6.733972 6.722349 6.717664 8.518264 0.000000 1.857788 2.836904 2.823258 2.908497 4.570985 4.194197 0.000000 2.810322 4.076168 3.087436 3.683910 5.686290 3.729699 1.406379 0.000000 2.823340 3.123888 4.082007 3.671495 4.939804 3.729554 1.406104 2.467725 0.000000 4.141693 4.645270 4.926157 2.396841 2.462399 8.745119 5.234770 6.006759 5.734832 0.000000 2.754962 3.154834 3.699383 1.347592 1.371687 7.876825 4.050178 4.980206 4.586099 1.499169 0.000000 4.661260 5.392588 5.380517 5.392312 7.178918 1.390524 2.803673 2.460857 2.460707 7.504603 6.559014 0.000000 4.121075 5.203354 4.469724 4.881761 6.900110 2.447053 2.417213 1.405230 2.837821 7.106300 6.169809 1.428719 0.000000 4.130231 4.497857 5.205707 4.872898 6.300499 2.447053 2.417460 2.838409 1.405336 6.878876 5.857278 1.428941 2.463839 0.000000 5.274067 5.439275 6.187640 3.651439 2.940972 9.716196 6.343750 7.241558 6.622866 1.419914 2.539758 8.518330 8.280068 7.746190 0.000000 4.660635 5.551433 5.141182 2.832036 3.698298 8.844954 5.577005 6.039831 6.267357 1.418605 2.520869 7.663000 7.088973 7.284053 2.453101 0.000000 6.550285 6.831742 7.366756 4.808882 4.328807 10.682092 7.529534 8.312883 7.821534 2.453838 3.832563 9.549362 9.290669 8.855021 1.411953 2.828785 0.000000 6.066233 6.919214 6.512465 4.219612 4.872239 9.896155 6.895231 7.290210 7.521534 2.450952 3.818018 8.794628 8.247230 8.452667 2.826910 1.410139 2.448196 0.000000 6.888155 7.474374 7.508391 5.039726 5.129008 10.769471 7.772503 8.338464 8.222405 2.834313 4.333401 9.678728 9.280724 9.177344 2.449211 2.449864 1.414214 1.415286 0.000000 2.914625 4.386726 2.622510 3.720850 5.789869 4.628208 2.171908 1.094705 3.450102 5.994376 5.026894 3.461759 2.185278 3.932596 7.326295 5.861463 8.349586 7.099965 8.255212 0.000000 2.940564 2.684341 4.409005 3.704698 4.429724 4.625726 2.173798 3.451472 1.094589 5.512084 4.323245 3.459993 3.931908 2.182692 6.218089 6.273032 7.474136 7.517873 8.053652 4.339904 0.000000 4.979067 6.170868 5.058144 5.672861 7.805516 2.688329 3.413885 2.168851 3.933913 7.853678 7.000329 2.190014 1.096107 3.457981 9.082146 7.673419 10.021588 8.766110 9.884468 2.519120 5.027937 0.000000 4.992346 5.093818 6.180469 5.659965 6.848709 2.688598 3.414128 3.934524 2.169145 7.487272 6.507867 2.190455 3.458100 1.096142 8.206231 7.991733 9.297778 9.107586 9.713326 5.028640 2.515425 4.365771 0.000000 5.355895 5.183233 6.415361 3.988037 2.684393 9.844405 6.451176 7.507605 6.560573 2.188798 2.765251 8.642493 8.535676 7.717730 1.096367 3.449459 2.172687 3.922508 3.438588 7.695371 5.988361 9.420870 8.075341 0.000000 4.197458 5.358270 4.447662 2.518616 3.979715 8.269391 5.027537 5.287957 5.902224 2.166195 2.701614 7.085444 6.355383 6.874674 3.435668 1.094035 3.922610 2.188895 3.449747 4.981581 6.080013 6.849747 7.688207 4.342494 0.000000 7.442130 7.555769 8.328025 5.766227 5.000526 11.494212 8.416093 9.271480 8.593701 3.445192 4.712549 10.388342 10.220953 9.611924 2.175033 3.924194 1.095478 3.441875 2.180011 9.362468 8.152144 10.986578 9.966349 2.496495 5.017977 0.000000 6.675800 7.697334 6.949548 4.881315 5.820421 10.177393 7.393033 7.596274 8.110613 3.442019 4.692307 9.136674 8.490396 8.953393 3.922244 2.172846 3.441210 1.095334 2.180197 7.309377 8.229263 8.884717 9.657950 5.017775 2.523162 4.347838 0.000000 7.966547 8.569028 8.549187 6.107922 6.199444 11.644896 8.803061 9.315767 9.239004 3.929945 5.429018 10.604752 10.209759 10.140479 3.441517 3.442342 2.179780 2.181955 1.095637 9.215151 9.083928 10.768572 10.653447 4.341541 4.358087 2.511462 2.513277 0.000000 4.059987 3.615358 4.900058 3.327756 1.017369 9.499092 5.587013 6.695362 5.909453 2.634053 2.078705 8.171452 7.909954 7.258226 2.673118 3.933751 3.971948 4.906413 4.924830 6.766348 5.331110 8.809219 7.751837 2.242676 4.414275 4.496282 5.909775 5.936694 0.000000 2.614594 1.831007 3.648617 2.688019 1.038712 8.116941 4.137091 5.338253 4.441630 3.404233 2.076227 6.768952 6.542230 5.835148 3.940757 4.560383 5.342169 5.811546 6.139378 5.509043 3.868830 7.486551 6.367135 3.587601 4.677074 5.986526 6.718149 7.216939 1.793111 0.000000 6.629273 7.458204 7.107717 7.277254 9.220873 1.015924 4.796035 4.057830 4.557019 9.325360 8.502621 2.101716 2.660880 3.372671 10.364851 9.293300 11.283559 10.308321 11.262688 4.789484 5.520622 2.468322 3.701904 10.571228 8.635466 12.136367 10.492162 12.108633 10.213282 8.847343 0.000000 6.633490 7.126400 7.453822 7.273289 8.912309 1.015916 4.796304 4.557388 4.058089 9.204197 8.345034 2.101957 3.372750 2.661105 10.068910 9.399679 11.033256 10.425653 11.202886 5.522942 4.786723 3.701650 2.468853 10.116896 8.912684 11.779363 10.761260 12.067667 9.865221 8.490457 1.742929 0.000000 0.6134918 0.1594645 0.1457149 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 8827 LenP2D= 27800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.37D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1214.00947539167 -1214.02163537378 -0.012159982115 -1214.38458590239 -0.362950528604 -1214.44007967204 -0.055493769660 -1214.58036156085 -0.140281888806 -1214.59305858289 -0.012697022042 -1214.59488910308 -0.001830520191 -1214.59534878444 -0.000459681352 -1214.59538291552 -0.000034131088 -1214.59538532519 -0.000002409671 -1214.59522765625 0.000157668948 -1214.59522829643 -0.000000640188 -1214.59522810404 0.000000192394 -1214.59522842504 -0.000000320994 -1214.59522843907 -0.000000014037 -1214.59522844088 -0.000000001804 -1214.59522844099 -0.000000000116 -1214.59522844104 -0.000000000045 -1214.59522844105 -0.000000000014 -1214.59522844 19 1.211395676794e+03 -5.849970141496e+03 1.924082676267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89697108e-01 -2.21664696e+00 7.24100249e-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 16 8 8 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 1 -0.025377894 -0.098923455 0.016459040 0.004504718 0.073234702 0.150831703 0.006859131 0.109399601 -0.149114271 -0.026333628 -0.045972219 -0.033721800 0.008386327 0.001085644 -0.000913580 -0.003010012 0.007598239 -0.001862426 0.043931038 -0.040828726 0.000143401 -0.009949848 0.003025172 -0.013831610 -0.005813898 0.011377486 0.014436015 0.012738353 0.008013221 -0.000403966 -0.004648964 0.016855040 0.024948090 0.010343594 -0.012228198 0.002595170 0.001415163 0.001028156 0.003564708 0.000816451 -0.002947202 -0.005864319 0.001318098 0.001777162 0.008458137 0.003395249 0.004562810 -0.008367946 -0.004099304 -0.007012453 0.006258312 -0.002910596 0.001886211 -0.009593581 -0.008743034 -0.007255265 -0.001425487 -0.000347559 0.000667103 0.000937410 -0.001214518 -0.000347572 -0.002170101 0.001319129 -0.004052241 -0.004925731 0.004338275 -0.000891381 0.004970682 0.002353200 0.000089051 0.003768081 0.001451839 0.001236085 -0.000146372 -0.001420202 -0.003194299 0.002970718 -0.001951263 0.000239433 -0.003727450 -0.003332277 -0.002746165 -0.000973839 -0.014276122 -0.004024926 0.002793511 0.003848344 -0.004667722 -0.006545120 0.000273806 -0.006660133 -0.010081592 0.006136403 -0.000323161 0.010534213 0.150831703 0.029618178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1214.67521060300 -1214.67525237275 -0.000041769749 -1214.67524875633 0.000003616413 -1214.67525267149 -0.000003915159 -1214.67525272491 -0.000000053415 -1214.67525275328 -0.000000028369 -1214.67525275591 -0.000000002630 -1214.67525275609 -0.000000000184 -1214.67525275614 -0.000000000053 -1214.67525275613 0.000000000018 -1214.67525276 10 1.209604929349e+03 -5.756069665530e+03 1.878558989651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.279803 -18.747208 -18.746411 -14.025274 -14.021334 -14.010301 -9.998904 -9.970215 -9.938408 -9.934484 -9.924815 -9.924331 -9.923522 -9.920921 -9.920607 -9.917581 -9.916655 -9.916077 -9.915994 -7.870788 -5.890550 -5.889105 -5.887926 -0.953238 -0.881989 -0.858740 -0.856352 -0.793136 -0.786456 -0.782167 -0.701719 -0.692821 -0.692522 -0.687069 -0.629116 -0.586052 -0.575123 -0.559679 -0.546797 -0.525512 -0.505634 -0.493219 -0.489906 -0.468745 -0.463321 -0.437454 -0.422941 -0.412339 -0.410240 -0.405752 -0.391682 -0.388788 -0.386267 -0.376835 -0.363761 -0.356665 -0.352644 -0.325346 -0.323153 -0.319344 -0.313446 -0.293196 -0.275292 -0.242251 -0.240507 -0.239747 -0.237266 -0.228980 -0.223196 -0.213468 -0.211438 -0.191022 -0.083613 -0.065672 -0.052502 -0.049755 -0.048681 -0.006306 0.005972 0.013709 0.036696 0.047974 0.066098 0.091221 0.092327 0.096360 0.099559 0.104434 0.122138 0.131693 0.142512 0.148649 0.152616 0.156904 0.158797 0.167728 0.169357 0.191618 0.202167 0.205485 0.212135 0.223963 0.245679 0.257836 0.259694 0.263692 0.270211 0.273810 0.289419 0.296769 0.302193 0.317622 0.326155 0.328457 0.331326 0.337685 0.341243 0.350117 0.353379 0.357725 0.366455 0.372178 0.379938 0.381005 0.386147 0.389833 0.393628 0.396775 0.402533 0.406045 0.412109 0.415327 0.416595 0.417750 0.424173 0.431595 0.452878 0.459163 0.462899 0.474764 0.483523 0.495637 0.500242 0.514391 0.520431 0.535148 0.576498 0.586748 0.609240 0.610597 0.614537 0.616629 0.621295 0.637634 0.645372 0.649964 0.670188 0.677748 0.679871 0.701667 0.717557 0.726884 0.744416 0.783317 0.787550 0.808431 0.817078 0.833822 0.871968 0.885448 0.890290 0.901798 0.907962 0.918757 0.940762 0.944167 0.958783 0.976509 0.984317 1.013054 1.018596 1.032102 1.036711 1.065195 1.101139 1.111282 1.124816 1.141995 1.157314 1.184972 1.199298 1.248136 1.304434 1.318752 1.339214 1.378891 1.408255 1.442960 1.459344 1.476944 1.584717 5.087226 5.133610 5.199256 7.415470 22.263617 22.268580 22.494307 22.521887 22.543320 22.562554 22.582577 22.617817 22.651344 22.666323 22.691758 22.761713 22.764197 31.455918 31.476490 31.537788 41.444236 41.468709 191.663251 121.098166 29.119439 29.118952 22.046887 22.045493 22.046211 15.956667 15.958129 15.953235 15.954335 15.954994 15.954932 15.954986 15.956002 15.956193 15.955777 15.955140 15.955193 15.954575 18.407414 17.470427 17.475385 17.476308 2.515476 1.975789 1.852301 2.798720 1.911651 1.658164 1.667702 1.829800 1.616852 1.754436 1.643965 2.307919 1.645232 1.416788 1.482011 1.786776 1.669770 1.285609 1.225595 1.389189 1.633908 1.310551 2.163429 1.515762 1.536282 1.509325 1.317585 1.352609 1.327991 1.219227 2.156572 1.537078 1.093107 1.420547 1.203623 1.451421 1.382961 1.373946 1.303553 2.052545 1.397413 1.335500 1.170802 1.850908 2.069026 2.264165 2.197381 1.920388 1.576275 2.186556 2.552125 2.058328 1.454753 1.418770 1.926090 2.595914 2.677532 2.713117 1.411003 1.404725 1.581485 1.195096 1.771926 1.416775 1.363385 1.154369 1.194353 1.319885 1.276520 1.426169 1.385876 1.502388 1.713601 1.575632 1.481201 1.508309 0.949318 0.909754 1.240567 1.568262 1.326977 1.378133 1.285237 1.278671 1.263923 1.346190 1.316098 1.532939 1.515995 1.520800 1.473319 1.582056 1.897784 1.961261 1.684411 1.829929 1.777116 1.624960 1.445704 1.601092 1.599585 1.935166 2.093950 1.968174 2.031837 1.878959 1.877028 2.164474 1.864404 2.245357 1.873724 2.172056 2.180795 2.097238 1.948673 2.046745 1.850427 1.754535 2.172806 2.038529 2.131670 2.476498 2.343036 2.493456 2.140830 2.977724 2.449630 3.327074 2.650056 2.605645 2.297793 1.941405 1.965782 2.340652 2.082226 2.339470 2.848404 2.583948 2.529144 2.443298 2.627991 2.725825 2.787250 2.577338 2.638265 2.678141 2.983878 3.102979 2.856915 2.900199 2.954885 2.919395 2.924666 2.950292 2.945557 3.044038 2.944426 3.169752 3.084549 3.061062 2.913812 2.834390 2.837842 2.825265 2.678224 2.531242 2.526824 2.780893 2.750109 2.739981 3.447574 2.864192 3.408282 4.115082 4.481649 3.284355 3.021405 4.689037 13.863236 13.847000 13.827392 29.771161 57.411276 57.410340 57.410513 57.409027 57.406127 57.406681 57.401204 57.393021 57.389015 57.396451 57.397189 57.380744 57.383266 80.072640 80.071037 80.067895 105.855645 105.852651 495.414243 1.209604929349D+03 PT4546.900S 2017-12-19T18:05:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O 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 H 1.016648 -0.636422 -0.520527 -0.382564 -0.646353 -0.658612 -0.085643 -0.177946 -0.241103 0.356751 0.149132 0.479418 -0.394715 -0.383923 -0.412560 -0.379504 -0.214887 -0.215256 -0.231084 0.268200 0.281468 0.237234 0.236753 0.259227 0.267302 0.234189 0.235868 0.235170 0.321395 0.396642 0.303030 0.302671 0.00000 -14.01030 -9.99890 -9.97021 -9.93841 -9.93448 -9.92482 -9.92433 -9.92352 -9.92092 -9.92061 -9.91758 -9.91666 -9.91608 -9.91599 -7.87079 -5.89055 -5.88911 -5.88793 -0.95324 -0.88199 -0.85874 -0.85635 -0.79314 -0.78646 -0.78217 -0.70172 -0.69282 -0.69252 -0.68707 -0.62912 -0.58605 -0.57512 -0.55968 -0.54680 -0.52551 -0.50563 -0.49322 -0.48991 -0.46875 -0.46332 -0.43745 -0.42294 -0.41234 -0.41024 -0.40575 -0.39168 -0.38879 -0.38627 -0.37684 -0.36376 -0.35666 -0.35264 -0.32535 -0.32315 -0.31934 -0.31345 -0.29320 -0.27529 -0.24225 -0.24051 -0.23975 -0.23727 -0.22898 -0.22320 -0.21347 -0.21144 -0.19102 -0.08361 -0.06567 -0.05250 -0.04976 -0.04868 -0.00631 0.00597 0.01371 0.03670 0.04797 0.06610 0.09122 0.09233 0.09636 0.09956 0.10443 0.12214 0.13169 0.14251 0.14865 0.15262 0.15690 0.15880 0.16773 0.16936 0.19162 0.20217 0.20549 0.21213 0.22396 0.24568 0.25784 0.25969 0.26369 0.27021 0.27381 0.28942 0.29677 0.30219 0.31762 0.32615 0.32846 0.33133 0.33769 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-0.19512 -0.17919 -0.87765 0.02980 -0.17856 0.12437 0.08999 0.07499 -0.17993 0.10186 0.09844 0.34328 0.21320 0.04534 -0.04746 -0.06461 0.03990 -0.48844 -0.09184 -0.15740 -0.36655 -0.05459 -0.07643 0.00339 -0.02830 -0.02115 -0.05757 -0.01287 -0.01345 0.00063 0.04090 0.00326 -0.01433 0.00866 0.01866 -0.00533 -0.00028 0.00602 -0.00174 0.00600 0.00950 -0.02092 0.00526 0.01506 -0.00152 -0.01167 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74107 1.22732 0.97852 1.00444 1.14124 0.62588 1.79778 1.79632 1.79587 0.20978 0.20945 0.20830 0.70137 0.68755 0.69437 0.55825 0.46216 0.29960 1.13281 0.85901 0.96997 1.01422 1.23417 1.17192 0.86780 0.51803 0.49136 0.32398 1.13287 0.85890 0.98004 1.01423 1.23562 1.07533 0.94999 0.49988 0.41553 0.35944 1.16026 0.82974 0.90868 0.92930 0.85455 0.90591 1.00281 0.13676 0.31908 0.33308 1.15909 0.83130 0.82050 0.75469 1.02611 1.06831 1.05117 0.26619 0.34323 0.33749 1.15902 0.83141 0.81121 0.75786 1.04401 1.12369 0.98898 0.31724 0.42658 0.22972 1.17437 0.81399 0.74571 0.55936 0.80987 0.84812 0.94016 0.04293 0.12857 -0.00702 1.17440 0.81406 0.75726 0.53652 0.85835 0.81665 0.93427 0.07190 0.14699 0.11272 1.17440 0.81407 0.75670 0.52964 0.86084 0.80469 0.94420 0.07871 0.10183 0.14175 1.17437 0.81394 0.75842 0.43419 0.84723 0.83103 0.92368 -0.00469 0.11581 -0.21941 1.17449 0.81400 0.78695 0.27769 0.89237 0.82382 0.80920 -0.01587 0.09983 0.11117 1.17447 0.81413 0.77315 0.30647 0.80862 0.79264 0.94712 0.01795 0.08426 -0.23158 1.17432 0.81417 0.74574 0.53497 0.87814 0.84587 0.90953 0.17596 0.19992 0.11090 1.17432 0.81417 0.74571 0.53508 0.87731 0.85225 0.90399 0.16967 0.22728 0.08884 1.17439 0.81406 0.75162 0.55464 0.86712 0.81659 0.92742 0.11382 0.19897 0.16550 1.17441 0.81401 0.75709 0.56344 0.88251 0.79911 0.92229 0.12549 0.16409 0.13313 1.17442 0.81416 0.75641 0.51955 0.87359 0.80957 0.92124 0.13181 0.15757 0.06769 1.17442 0.81415 0.75657 0.52279 0.86497 0.80923 0.93069 0.04508 0.17078 0.13119 1.17444 0.81417 0.75881 0.52426 0.88110 0.81129 0.90375 0.16129 0.20973 -0.01371 0.50734 0.21303 0.50853 0.21993 0.51374 0.25802 0.51384 0.25894 0.51555 0.24458 0.50990 0.21312 0.51548 0.25319 0.51515 0.25152 0.51530 0.25144 0.49240 0.18458 0.45720 0.14941 0.49433 0.19300 0.49441 0.19346 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 S O O 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 H 0.860733 -0.583269 -0.521827 -0.380174 -0.658081 -0.689734 -0.056058 -0.223126 -0.206827 0.325436 0.226357 0.512789 -0.389519 -0.388607 -0.384128 -0.335575 -0.226019 -0.219874 -0.225116 0.279629 0.271542 0.228242 0.227228 0.239874 0.276982 0.231333 0.233326 0.233258 0.323026 0.393391 0.312668 0.312121 0.00000 3.03724040e-01 -2.39052825e+00 5.06766180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7720 -6.0761 1.2881 6.2589 -68.0910 -129.3525 -108.1167 -16.8551 -9.8309 5.7713 33.7624 -27.4991 -6.2633 -16.8551 -9.8309 5.7713 115.1686 -89.4004 10.6954 -10.3737 -149.7569 -1.8916 -4.1043 -34.5263 15.3026 -15.5181 -6087.9783 -1615.1025 -826.3225 -575.2712 -2.4937 -291.4073 -45.6306 172.8953 -56.2595 -1263.1234 -1170.7412 -408.8728 46.6737 73.6357 -108.1079 0 -1214.6752528 5.605E-9 3.831E-5 25.1015175,-20.4448931,-4.6566244,-12.5313459,-7.3090564,4.2908315 C01 [X(C13H13N3O2S1)] 0.303724 -2.3905283 0.5067662 @ -0.000060630 -0.000194862 -0.000181882 -0.000006068 0.000055433 0.000130382 -0.000016997 0.000012027 0.000000738 0.000127033 0.000112910 0.000024726 0.000017928 0.000017422 -0.000008427 0.000022101 0.000009676 0.000003775 0.000001032 0.000000954 0.000047168 0.000015558 -0.000006851 -0.000005185 0.000003101 0.000010721 -0.000045346 -0.000026124 0.000000456 0.000000714 -0.000040769 -0.000045053 0.000005495 -0.000016373 0.000003733 -0.000006788 0.000000076 -0.000004982 -0.000005196 0.000001879 -0.000013086 0.000016708 0.000004250 -0.000000053 0.000003328 -0.000003090 0.000013555 0.000004908 -0.000002170 -0.000003958 -0.000018370 0.000004667 -0.000000198 0.000010739 0.000012786 0.000015641 0.000015052 -0.000007297 0.000000658 0.000002277 0.000003603 -0.000003270 0.000005133 -0.000006806 0.000001415 0.000007916 -0.000004504 0.000005285 -0.000011527 0.000003611 0.000004227 -0.000009080 -0.000001974 -0.000005662 0.000001911 0.000009808 0.000003023 -0.000003421 -0.000004187 0.000004676 0.000010783 0.000007033 0.000007083 0.000000570 0.000012799 -0.000005596 -0.000005845 -0.000018360 0.000005842 0.000014981 -0.000015918 -0.000003681 0.000021651 -0.000015998 0.000002517 -0.000027888 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,10,12,7,11,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:32SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s4s5s10;s6;s8s12;s9s12;s10;s10;s15;s16;s17s18;s8;s9;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233374 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.22299999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,10,12,7,11,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:32SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s4s5s10;s6;s8s12;s9s12;s10;s10;s15;s16;s17s18;s8;s9;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5788.inp" -scrdir="/scratch/" chk=000233374-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 000233374 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 32 16 16 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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| 0.000221 0.000060 0.015843 0.006098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.249009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.2304927382 224 520 224 72 72 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 32 32 32 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 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,10,12,7,11,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:32SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s4s5s10;s6;s8s12;s9s12;s10;s10;s15;s16;s17s18;s8;s9;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.662959 0.000000 1.626864 2.837227 0.000000 1.890895 2.928756 2.856069 0.000000 3.063651 2.733552 4.027028 2.437275 0.000000 6.051764 6.733972 6.722349 6.717664 8.518264 0.000000 1.857789 2.836905 2.823259 2.908498 4.570986 4.194196 0.000000 2.810322 4.076168 3.087436 3.683910 5.686290 3.729698 1.406378 0.000000 2.823341 3.123888 4.082008 3.671495 4.939804 3.729554 1.406104 2.467725 0.000000 4.141692 4.645270 4.926157 2.396841 2.462398 8.745119 5.234770 6.006759 5.734832 0.000000 2.754962 3.154833 3.699383 1.347592 1.371687 7.876825 4.050179 4.980206 4.586099 1.499169 0.000000 4.661261 5.392588 5.380517 5.392313 7.178919 1.390524 2.803674 2.460858 2.460708 7.504603 6.559014 0.000000 4.121075 5.203354 4.469723 4.881761 6.900110 2.447053 2.417213 1.405229 2.837821 7.106299 6.169809 1.428719 0.000000 4.130231 4.497857 5.205707 4.872898 6.300499 2.447054 2.417460 2.838409 1.405335 6.878875 5.857278 1.428941 2.463839 0.000000 5.274067 5.439275 6.187640 3.651438 2.940972 9.716196 6.343750 7.241557 6.622865 1.419914 2.539757 8.518330 8.280067 7.746189 0.000000 4.660635 5.551432 5.141182 2.832036 3.698298 8.844954 5.577005 6.039830 6.267357 1.418605 2.520869 7.663000 7.088973 7.284052 2.453101 0.000000 6.550285 6.831742 7.366755 4.808882 4.328806 10.682091 7.529534 8.312882 7.821534 2.453838 3.832563 9.549362 9.290668 8.855021 1.411953 2.828784 0.000000 6.066233 6.919213 6.512465 4.219612 4.872238 9.896155 6.895232 7.290210 7.521535 2.450952 3.818017 8.794628 8.247230 8.452667 2.826910 1.410139 2.448195 0.000000 6.888155 7.474374 7.508391 5.039726 5.129008 10.769471 7.772503 8.338464 8.222405 2.834313 4.333401 9.678728 9.280723 9.177343 2.449211 2.449864 1.414214 1.415286 0.000000 2.914625 4.386726 2.622510 3.720850 5.789869 4.628208 2.171907 1.094704 3.450102 5.994376 5.026894 3.461758 2.185277 3.932596 7.326295 5.861463 8.349585 7.099965 8.255211 0.000000 2.940564 2.684341 4.409006 3.704699 4.429724 4.625726 2.173798 3.451472 1.094589 5.512084 4.323245 3.459993 3.931908 2.182692 6.218088 6.273031 7.474135 7.517872 8.053652 4.339903 0.000000 4.979067 6.170868 5.058144 5.672860 7.805516 2.688329 3.413884 2.168851 3.933912 7.853677 7.000328 2.190014 1.096106 3.457981 9.082146 7.673418 10.021587 8.766110 9.884468 2.519120 5.027937 0.000000 4.992346 5.093818 6.180469 5.659965 6.848709 2.688597 3.414127 3.934523 2.169144 7.487272 6.507868 2.190454 3.458100 1.096142 8.206231 7.991733 9.297778 9.107586 9.713325 5.028639 2.515425 4.365770 0.000000 5.355895 5.183233 6.415361 3.988037 2.684393 9.844405 6.451177 7.507605 6.560573 2.188798 2.765251 8.642493 8.535676 7.717730 1.096367 3.449458 2.172686 3.922508 3.438588 7.695371 5.988361 9.420870 8.075341 0.000000 4.197458 5.358270 4.447662 2.518615 3.979715 8.269391 5.027538 5.287957 5.902224 2.166196 2.701614 7.085444 6.355383 6.874674 3.435668 1.094035 3.922610 2.188894 3.449746 4.981581 6.080013 6.849747 7.688207 4.342494 0.000000 7.442129 7.555769 8.328025 5.766226 5.000526 11.494212 8.416093 9.271479 8.593701 3.445192 4.712549 10.388342 10.220953 9.611924 2.175033 3.924194 1.095478 3.441875 2.180011 9.362468 8.152144 10.986578 9.966348 2.496495 5.017977 0.000000 6.675800 7.697334 6.949548 4.881315 5.820421 10.177393 7.393033 7.596274 8.110613 3.442020 4.692307 9.136674 8.490396 8.953393 3.922244 2.172846 3.441210 1.095335 2.180197 7.309378 8.229262 8.884717 9.657950 5.017776 2.523162 4.347838 0.000000 7.966547 8.569028 8.549187 6.107921 6.199444 11.644896 8.803061 9.315767 9.239005 3.929945 5.429018 10.604752 10.209759 10.140479 3.441517 3.442342 2.179780 2.181955 1.095637 9.215151 9.083927 10.768572 10.653447 4.341541 4.358087 2.511462 2.513277 0.000000 4.059987 3.615358 4.900058 3.327756 1.017369 9.499092 5.587014 6.695362 5.909453 2.634052 2.078705 8.171452 7.909954 7.258226 2.673117 3.933751 3.971947 4.906412 4.924830 6.766348 5.331110 8.809219 7.751837 2.242675 4.414275 4.496282 5.909775 5.936693 0.000000 2.614594 1.831006 3.648618 2.688020 1.038712 8.116941 4.137092 5.338253 4.441631 3.404233 2.076228 6.768953 6.542230 5.835148 3.940757 4.560383 5.342169 5.811546 6.139378 5.509043 3.868830 7.486551 6.367135 3.587601 4.677074 5.986526 6.718149 7.216939 1.793111 0.000000 6.629273 7.458204 7.107717 7.277254 9.220873 1.015924 4.796035 4.057830 4.557019 9.325360 8.502621 2.101716 2.660881 3.372672 10.364851 9.293300 11.283559 10.308321 11.262688 4.789483 5.520622 2.468323 3.701904 10.571228 8.635466 12.136367 10.492162 12.108633 10.213283 8.847344 0.000000 6.633490 7.126400 7.453822 7.273289 8.912309 1.015916 4.796304 4.557389 4.058089 9.204198 8.345035 2.101957 3.372750 2.661105 10.068910 9.399679 11.033256 10.425653 11.202886 5.522942 4.786723 3.701650 2.468852 10.116897 8.912685 11.779363 10.761260 12.067668 9.865222 8.490457 1.742929 0.000000 C13H13N3O2S 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 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,10,12,7,11,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:32SO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s4s5s10;s6;s8s12;s9s12;s10;s10;s15;s16;s17s18;s8;s9;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6134918 0.1594645 0.1457149 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= 10440 NPrTT= 53087 LenC2= 8827 LenP2D= 27800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.37D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1214.05600174799 -1213.60472237993 0.451279368063 -1213.77398091085 -0.169258530921 -1213.69945404294 0.074526867914 -1214.59937525605 -0.899921213109 -1214.51934202132 0.080033234727 -1214.62595621641 -0.106614195094 -1214.67346738024 -0.047511163823 -1214.67494922920 -0.001481848960 -1214.67528673790 -0.000337508706 -1214.67530116426 -0.000014426361 -1214.67530489593 -0.000003731668 -1214.67519264534 0.000112250590 -1214.67519341196 -0.000000766614 -1214.67519243488 0.000000977077 -1214.67519365933 -0.000001224456 -1214.67519372539 -0.000000066058 -1214.67519372859 -0.000000003196 -1214.67519372930 -0.000000000714 -1214.67519372964 -0.000000000337 -1214.67519372965 -0.000000000007 -1214.67519372966 -0.000000000015 -1214.67519373 22 1.209605356103e+03 -5.756070445746e+03 1.878559403176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237464. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 5.86D+02 1.10D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 2.22D+02 4.04D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 7.05D-01 1.44D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 4.54D-04 1.98D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 7.58D-08 2.61D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 6.65D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 2.05D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.029 9.183 164.306 -12.484 -15.426 168.946 466.347 20.803 349.339 -45.611 -56.580 416.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2093.800S 2017-12-19T18:15:01.000+01:00 -88.27980 -18.74720 -18.74640 -14.02528 -14.02133 -14.01030 -9.99891 -9.97022 -9.93840 -9.93448 -9.92481 -9.92432 -9.92352 -9.92091 -9.92060 -9.91757 -9.91665 -9.91607 -9.91598 -7.87078 -5.89054 -5.88910 -5.88792 -0.95323 -0.88199 -0.85874 -0.85635 -0.79313 -0.78644 -0.78216 -0.70172 -0.69282 -0.69252 -0.68707 -0.62911 -0.58605 -0.57512 -0.55968 -0.54680 -0.52551 -0.50563 -0.49322 -0.48991 -0.46874 -0.46330 -0.43745 -0.42294 -0.41234 -0.41024 -0.40575 -0.39168 -0.38879 -0.38627 -0.37683 -0.36376 -0.35666 -0.35264 -0.32534 -0.32315 -0.31934 -0.31344 -0.29320 -0.27529 -0.24225 -0.24051 -0.23974 -0.23726 -0.22898 -0.22319 -0.21346 -0.21144 -0.19102 -0.08361 -0.06567 -0.05251 -0.04976 -0.04867 -0.00630 0.00598 0.01372 0.03670 0.04797 0.06610 0.09123 0.09233 0.09636 0.09957 0.10444 0.12215 0.13170 0.14251 0.14864 0.15261 0.15691 0.15880 0.16774 0.16937 0.19158 0.20216 0.20552 0.21212 0.22399 0.24570 0.25783 0.25965 0.26371 0.27022 0.27378 0.28942 0.29678 0.30219 0.31763 0.32619 0.32847 0.33135 0.33767 0.34124 0.35014 0.35340 0.35774 0.36645 0.37219 0.37994 0.38106 0.38614 0.38982 0.39362 0.39679 0.40255 0.40604 0.41211 0.41542 0.41661 0.41776 0.42417 0.43160 0.45287 0.45915 0.46289 0.47478 0.48350 0.49564 0.50026 0.51437 0.52043 0.53515 0.57651 0.58674 0.60926 0.61060 0.61453 0.61663 0.62128 0.63760 0.64532 0.65000 0.67023 0.67779 0.67986 0.70168 0.71754 0.72688 0.74443 0.78332 0.78756 0.80842 0.81707 0.83380 0.87198 0.88547 0.89030 0.90180 0.90796 0.91877 0.94077 0.94417 0.95879 0.97651 0.98434 1.01307 1.01862 1.03215 1.03665 1.06520 1.10115 1.11126 1.12479 1.14198 1.15732 1.18495 1.19928 1.24816 1.30442 1.31866 1.33921 1.37888 1.40826 1.44297 1.45933 1.47695 1.58474 5.08725 5.13362 5.19925 7.41547 22.26362 22.26859 22.49431 22.52189 22.54333 22.56256 22.58258 22.61782 22.65135 22.66634 22.69176 22.76172 22.76420 31.45592 31.47648 31.53779 41.44425 41.46872 191.66326 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 S O O 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 H 0.860930 -0.583305 -0.521868 -0.380129 -0.657941 -0.689680 -0.056170 -0.223017 -0.206749 0.325456 0.226055 0.512721 -0.389636 -0.388440 -0.383987 -0.335597 -0.226035 -0.219888 -0.225107 0.279574 0.271500 0.228236 0.227191 0.239864 0.276988 0.231333 0.233317 0.233229 0.322988 0.393374 0.312670 0.312124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N C C C C C C C C C C C C C 0.860930 -0.583305 -0.521868 -0.380129 0.058421 -0.064886 -0.056170 0.056557 0.064751 0.325456 0.226055 0.512721 -0.161400 -0.161249 -0.144124 -0.058609 0.005298 0.013429 0.008122 0.00000 -1.57642831e-01 -2.13096107e+00 -1.22362359e+00 2.92028890e+02 9.18257938e+00 1.64305597e+02 -1.24842924e+01 -1.54260059e+01 1.68945729e+02 -11.5164 -4.0082 -0.0019 -0.0015 0.0007 2.3984 22.6396 25.6479 30.7321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5662 25.6210 30.6765 64.7681 85.6400 96.6689 136.7933 146.8404 195.4731 204.6791 238.3646 265.2846 286.5249 302.4256 351.1647 393.0798 400.5610 405.4312 406.6609 410.7726 413.6562 418.2643 443.4560 468.9685 519.6740 525.9981 553.3812 610.2684 613.7457 623.7224 644.4988 665.7821 700.3272 721.7515 761.2681 779.1101 790.2437 809.0927 815.9213 834.1266 844.6180 856.7487 910.4816 936.0843 952.0430 964.5604 982.5433 984.2584 990.0425 1003.1283 1020.9422 1023.8925 1057.0923 1072.5486 1085.1969 1128.9085 1156.8079 1175.0023 1181.5549 1189.5815 1297.7007 1316.5001 1319.4298 1381.6275 1388.8054 1399.4210 1429.4914 1433.1821 1484.9396 1490.6450 1499.2535 1588.1918 1588.9283 1610.2246 1615.7392 1631.0560 1647.4575 3124.8111 3132.3166 3134.5964 3134.7093 3147.8229 3161.9383 3162.4740 3165.3210 3174.5315 3220.1059 3563.8951 3625.1501 3703.1432 3.7155 5.4289 4.6582 5.4425 6.7199 5.4580 7.7326 5.2265 6.0053 8.4629 9.3690 8.1787 5.5091 6.3321 4.5075 4.7936 3.3644 1.0418 3.0519 3.5441 2.9194 1.4247 6.9300 4.5099 2.0919 1.5456 5.0492 7.0964 6.4168 6.9179 5.7837 4.9836 1.7756 2.9751 11.4506 2.2422 3.6635 4.8276 1.2715 1.8364 1.1551 1.2449 14.3239 1.4233 1.3610 1.3565 1.4746 4.6273 4.8522 1.3324 1.4298 2.4379 2.5572 2.1938 1.7110 1.1904 2.0701 1.0610 1.1176 1.1153 1.2963 1.3251 2.6669 6.4380 3.9470 5.6516 2.2806 3.7255 2.5070 2.9672 3.6378 5.3263 6.2540 5.7057 4.5990 1.3952 1.2396 1.0860 1.0893 1.0891 1.0883 1.0931 1.0972 1.0952 1.0964 1.0990 1.0669 1.0452 1.0865 1.1040 0.0011 0.0021 0.0026 0.0135 0.0290 0.0301 0.0853 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