Gaussian 09 GINC-KIMIK2020 CBGUSER 000247535 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.1350999999999 0 1 AuxInfo=1/0/N:16,15,13,11,12,10,14,7,4,5,6,8,9,2,3,1/E:(12,13)/CRV:12.1,13.1/rA:30SOOOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s3;s4s10;s5s10;s2s11;s2s6s12;s7s13;s1;s10;s11;s12;s13;s14;s15;s15;s4;s5;s6;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-391.inp" -scrdir="/scratch/" chk=000247535.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 000247535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 3 8 9 16 13 14 10 11 24 12 25 14 26 15 27 11 12 17 13 18 14 19 15 20 21 22 23 28 29 30 1.7135 1.4317 1.4432 1.7243 1.4469 1.4389 1.4301 1.4289 0.9876 1.4363 0.9831 1.4113 0.9862 1.427 0.9833 1.5486 1.5449 1.1213 1.538 1.1222 1.5527 1.1181 1.5377 1.1145 1.1121 1.1062 1.1079 1.1144 1.1012 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 9 13 1 11 12 14 15 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 2 2 2 11 11 15 2 2 2 6 6 12 7 7 7 13 13 22 1 1 1 28 28 29 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 16 9 16 16 14 10 24 25 26 27 11 12 17 12 17 17 10 13 18 13 18 18 10 14 19 14 19 19 11 15 20 15 20 20 6 12 21 12 21 21 13 22 23 22 23 23 28 29 30 29 30 30 104.3357 104.369 101.1497 121.2107 111.6043 111.5431 116.1277 118.2103 109.5691 110.3407 111.041 110.1901 108.3881 102.9394 109.8535 116.4004 109.7499 109.2158 110.0919 110.7239 102.663 110.6619 110.4045 112.0389 106.7598 102.157 110.2693 117.5682 109.6972 109.9822 107.8989 103.4781 109.2104 113.1683 111.6802 110.9782 102.2703 114.0122 111.0196 109.7166 106.4684 112.5787 109.8083 110.416 103.4755 111.1149 111.9499 109.8291 111.9571 113.9122 114.0133 104.7949 105.5419 105.8123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 16 3 3 3 8 8 8 9 9 9 14 14 14 13 13 13 1 1 1 24 24 24 25 25 25 26 26 26 27 27 27 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 4 4 4 10 10 10 18 18 18 5 5 5 10 10 10 19 19 19 2 2 2 11 11 11 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 16 16 16 16 16 16 16 16 16 13 13 13 14 14 14 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 28 29 30 28 29 30 28 29 30 11 15 20 6 12 21 11 12 17 10 13 18 10 14 19 2 12 21 13 22 23 4 13 18 4 13 18 4 13 18 5 14 19 5 14 19 5 14 19 2 15 20 2 15 20 2 15 20 2 6 21 2 6 21 2 6 21 7 22 23 7 22 23 7 22 23 128.3295 0.1897 -115.7128 39.028 157.7095 -80.6998 149.484 -91.8346 29.7562 -71.4437 47.2378 168.8285 67.4568 -172.3737 -54.1201 -164.864 -46.5141 81.9095 70.9642 -165.1768 -48.9452 64.5286 -58.1621 -177.9113 -87.2346 148.7581 31.8732 28.9348 -92.4193 145.4905 -69.3506 53.512 170.9889 28.9867 151.7139 -83.6643 -86.3833 36.3439 160.9657 148.961 -88.3118 36.31 110.7755 -135.3127 -8.7031 -130.8384 -16.9266 109.683 -5.9107 108.001 -125.3893 63.0154 -50.8524 -176.952 -59.3433 -173.2111 60.6892 176.9704 63.1026 -62.9971 136.2547 -109.7414 8.6285 19.817 133.821 -107.8091 -106.6539 7.3501 125.72 94.4542 -27.9948 -151.2027 -149.0371 88.5139 -34.6939 -22.5641 -145.0131 91.7791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7510 LenP2D= 24508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.77D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00290 0.00435 0.00610 0.00743 0.01205 0.01300 0.01348 0.01370 0.01652 0.02771 0.02877 0.03705 0.04027 0.04489 0.04649 0.04918 0.05144 0.05276 0.05640 0.05747 0.05962 0.06087 0.06766 0.06961 0.07149 0.07358 0.07867 0.08360 0.08573 0.09502 0.11016 0.11330 0.11500 0.11677 0.13858 0.14006 0.14539 0.15508 0.15972 0.15996 0.16051 0.16101 0.16237 0.16857 0.17373 0.18053 0.19025 0.19269 0.20120 0.20652 0.21898 0.23846 0.25916 0.26826 0.27117 0.28339 0.28932 0.29290 0.31461 0.31624 0.31794 0.32005 0.32140 0.32195 0.32534 0.32873 0.33062 0.33542 0.33577 0.34567 0.36787 0.37802 0.40632 0.41402 0.42254 0.43247 0.44245 0.49965 0.50256 0.50674 0.50769 0.68187 1.01866 RFO step: Lambda=-1.37465465D-06. 1 2 3 0.00189204 0.00000201 0.00000000 0.00000249 0.00000179 0.00000179 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.59328 3.04394 3.06830 3.59750 2.81756 2.81860 2.78580 2.77816 1.87753 2.74890 1.87634 2.67794 1.87296 2.76109 1.87682 2.93917 2.93872 2.09648 2.91213 2.08355 2.92446 2.10804 2.89759 2.10034 2.09008 2.09553 2.08384 2.08034 2.07726 2.07556 1.86039 1.89343 1.68060 2.11174 1.93340 1.93216 1.93472 2.02642 1.88133 1.88096 1.93337 1.87020 1.99360 1.76270 1.92118 1.98403 1.89576 1.90242 1.96027 1.94440 1.83033 1.88617 1.90940 1.93333 1.93488 1.88240 1.93710 1.94465 1.87830 1.88648 1.87929 1.83992 1.89929 2.01553 1.92233 1.90296 1.89332 1.86934 1.91579 1.98797 1.85040 1.94633 1.92564 1.95017 1.84894 1.91653 1.92324 1.89815 1.83330 1.85268 1.83333 1.99659 1.96037 1.97033 2.40161 0.10177 -1.89357 0.87481 2.99607 -1.19599 2.80221 -1.35972 0.73141 -1.08868 1.03258 3.12371 1.23358 -2.88890 -0.84979 2.97367 -1.15657 0.95916 1.09615 -3.05054 -1.04174 1.31667 -0.80217 -2.89450 -0.89437 -3.02771 1.19208 1.34265 -0.73717 -2.88391 -0.92111 1.21631 -3.00244 0.74733 2.89917 -1.27757 -1.26316 0.88868 2.99513 2.89902 -1.23232 0.87412 1.18910 -2.99746 -0.93227 -2.95094 -0.85432 1.21088 -0.83366 1.26297 -2.95502 1.12096 -0.92895 -3.09359 -1.04048 -3.09039 1.02816 -3.13193 1.10135 -1.06329 3.06528 -1.12452 0.96895 0.93797 3.03136 -1.15835 -1.12230 0.97109 3.06455 1.05451 -1.10254 3.09014 3.12635 0.96930 -1.12120 -0.98210 -3.13915 1.05353 -0.00020 -0.00022 -0.00009 0.00001 0.00023 0.00020 0.00007 -0.00002 0.00002 -0.00032 -0.00004 0.00005 0.00004 0.00000 0.00004 -0.00001 0.00033 -0.00005 0.00006 -0.00002 0.00009 -0.00005 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00003 -0.00005 0.00002 -0.00010 0.00001 0.00001 0.00010 0.00000 -0.00005 0.00000 -0.00007 -0.00007 0.00000 0.00004 0.00007 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00005 -0.00005 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00009 -0.00001 -0.00005 0.00002 0.00000 0.00003 0.00002 -0.00006 0.00000 0.00010 -0.00007 0.00000 -0.00001 -0.00004 0.00002 0.00004 -0.00006 -0.00006 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00007 0.00002 -0.00004 -0.00009 -0.00004 -0.00007 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00006 0.00003 0.00000 0.00002 0.00000 0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00005 0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 0.00002 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00029 -0.00031 -0.00026 -0.00015 0.00023 0.00007 0.00013 0.00008 0.00001 -0.00012 -0.00016 0.00023 0.00014 0.00012 0.00002 0.00000 0.00065 -0.00026 0.00008 -0.00017 0.00032 -0.00011 0.00018 -0.00008 -0.00001 0.00013 -0.00016 -0.00019 0.00003 0.00001 0.00051 0.00061 -0.00029 0.00020 -0.00058 -0.00045 0.00044 0.00040 -0.00010 0.00004 -0.00010 -0.00023 -0.00034 -0.00004 0.00046 0.00016 0.00007 -0.00031 0.00009 0.00010 0.00031 -0.00024 -0.00009 -0.00017 -0.00018 -0.00016 0.00062 0.00011 -0.00044 0.00007 -0.00012 -0.00008 0.00012 -0.00018 0.00018 0.00008 -0.00025 0.00000 0.00016 0.00010 0.00039 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0.00006 0.00008 0.00001 -0.00002 0.00025 0.00009 0.00015 -0.00018 -0.00036 0.00016 -0.00020 0.00056 -0.00010 -0.00029 0.00001 -0.00018 -0.00018 -0.00035 0.00004 0.00035 0.00028 -0.00019 0.00012 -0.00004 -0.00011 0.00013 -0.00005 -0.00006 -0.00020 0.00003 0.00041 -0.00033 -0.00048 0.00060 -0.00022 -0.00001 -0.00005 0.00004 0.00015 0.00007 0.00018 0.00020 -0.00030 0.00046 -0.00038 -0.00018 -0.00014 -0.00007 0.00028 0.00028 -0.00026 -0.00010 -0.00002 -0.00022 0.00002 0.00004 0.00009 0.00005 -0.00067 -0.00068 -0.00094 -0.00065 -0.00072 -0.00075 -0.00040 -0.00047 -0.00050 -0.00086 -0.00093 -0.00096 0.00029 0.00021 0.00027 -0.00120 -0.00042 -0.00069 -0.00218 -0.00208 -0.00245 0.00160 0.00138 0.00154 -0.00035 0.00016 -0.00082 0.00629 0.00562 0.00583 0.00066 0.00087 0.00088 -0.00069 -0.00058 -0.00059 -0.00036 -0.00024 -0.00026 -0.00055 -0.00044 -0.00045 0.00116 0.00084 0.00109 0.00090 0.00058 0.00083 0.00136 0.00104 0.00128 0.00015 0.00029 0.00004 -0.00006 0.00008 -0.00017 -0.00005 0.00009 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0.00007 0.00024 -0.00058 0.00017 -0.00047 -0.00139 -0.00129 -0.00186 0.00142 0.00137 0.00149 -0.00309 -0.00250 -0.00382 0.00421 0.00366 0.00402 0.00192 0.00203 0.00225 -0.00056 -0.00042 -0.00085 -0.00005 0.00009 -0.00034 0.00000 0.00013 -0.00029 0.00205 0.00148 0.00161 0.00144 0.00086 0.00099 0.00187 0.00130 0.00142 -0.00020 0.00024 -0.00013 -0.00043 0.00001 -0.00036 -0.00005 0.00038 0.00001 -0.00195 -0.00156 -0.00158 -0.00125 -0.00087 -0.00088 -0.00041 -0.00003 -0.00005 0.00109 0.00074 0.00132 0.00052 0.00017 0.00075 0.00098 0.00063 0.00121 3.59221 3.04344 3.06793 3.59717 2.81812 2.81924 2.78608 2.77812 1.87759 2.74806 1.87620 2.67798 1.87307 2.76115 1.87691 2.93922 2.94006 2.09621 2.91226 2.08338 2.92486 2.10792 2.89773 2.10025 2.09003 2.09564 2.08375 2.08023 2.07730 2.07555 1.86115 1.89412 1.68046 2.11175 1.93246 1.93187 1.93497 2.02738 1.88113 1.88071 1.93329 1.86978 1.99308 1.76231 1.92168 1.98454 1.89611 1.90192 1.96048 1.94446 1.83054 1.88607 1.90927 1.93310 1.93450 1.88226 1.93813 1.94444 1.87737 1.88715 1.87895 1.83983 1.89936 2.01539 1.92265 1.90312 1.89324 1.86955 1.91565 1.98852 1.85041 1.94576 1.92588 1.95042 1.84928 1.91635 1.92269 1.89805 1.83405 1.85218 1.83345 1.99646 1.96011 1.97042 2.40190 0.10101 -1.89415 0.87362 2.99487 -1.19728 2.80156 -1.36039 0.73066 -1.09049 1.03075 3.12179 1.23406 -2.88883 -0.84955 2.97309 -1.15640 0.95869 1.09476 -3.05183 -1.04361 1.31810 -0.80080 -2.89301 -0.89746 -3.03021 1.18826 1.34686 -0.73351 -2.87990 -0.91919 1.21834 -3.00019 0.74677 2.89874 -1.27842 -1.26321 0.88877 2.99479 2.89902 -1.23219 0.87383 1.19115 -2.99598 -0.93066 -2.94951 -0.85346 1.21187 -0.83179 1.26426 -2.95360 1.12076 -0.92871 -3.09372 -1.04091 -3.09038 1.02780 -3.13198 1.10173 -1.06328 3.06333 -1.12608 0.96737 0.93673 3.03050 -1.15924 -1.12272 0.97105 3.06451 1.05560 -1.10180 3.09146 3.12688 0.96947 -1.12045 -0.98112 -3.13852 1.05474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000061 0.006444 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158216e-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 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 3 8 9 16 13 14 10 11 24 12 25 14 26 15 27 11 12 17 13 18 14 19 15 20 21 22 23 28 29 30 1.9015 1.6108 1.6237 1.9037 1.491 1.4915 1.4742 1.4701 0.9935 1.4547 0.9929 1.4171 0.9911 1.4611 0.9932 1.5553 1.5551 1.1094 1.541 1.1026 1.5476 1.1155 1.5333 1.1115 1.106 1.1089 1.1027 1.1009 1.0992 1.0983 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0003|-DE/DX = -0.0001|-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 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 3 3 3 8 8 9 13 1 11 12 14 15 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 2 2 2 11 11 15 2 2 2 6 6 12 7 7 7 13 13 22 1 1 1 28 28 29 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 16 9 16 16 14 10 24 25 26 27 11 12 17 12 17 17 10 13 18 13 18 18 10 14 19 14 19 19 11 15 20 15 20 20 6 12 21 12 21 21 13 22 23 22 23 23 28 29 30 29 30 30 106.5923 108.4853 96.2915 120.9935 110.7754 110.7047 110.8511 116.1053 107.7925 107.7709 110.7741 107.1543 114.2249 100.9954 110.0753 113.6764 108.6189 109.0009 112.3154 111.4059 104.8704 108.0696 109.4007 110.7716 110.8605 107.8533 110.9876 111.4204 107.6184 108.0874 107.6752 105.4194 108.8212 115.4814 110.1412 109.0316 108.4794 107.1052 109.7668 113.9023 106.0201 111.5163 110.3308 111.7366 105.9366 109.809 110.1937 108.756 105.0403 106.1509 105.0421 114.3962 112.3207 112.8915 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 8 9 16 3 3 3 8 8 8 9 9 9 14 14 14 13 13 13 1 1 1 24 24 24 25 25 25 26 26 26 27 27 27 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 4 4 4 10 10 10 18 18 18 5 5 5 10 10 10 19 19 19 2 2 2 11 11 11 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 16 16 16 16 16 16 16 16 16 13 13 13 14 14 14 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 28 29 30 28 29 30 28 29 30 11 15 20 6 12 21 11 12 17 10 13 18 10 14 19 2 12 21 13 22 23 4 13 18 4 13 18 4 13 18 5 14 19 5 14 19 5 14 19 2 15 20 2 15 20 2 15 20 2 6 21 2 6 21 2 6 21 7 22 23 7 22 23 7 22 137.6023 5.8311 -108.4933 50.1227 171.6621 -68.5252 160.5546 -77.906 41.9067 -62.3769 59.1625 178.9752 70.679 -165.5218 -48.6894 170.3785 -66.2667 54.9556 62.8047 -174.7833 -59.6874 75.4398 -45.9611 -165.8427 -51.2437 -173.4751 68.3014 76.9279 -42.2366 -165.236 -52.7757 69.6895 -172.0272 42.8186 166.1101 -73.1995 -72.3738 50.9177 171.6081 166.1016 -70.607 50.0834 68.1304 -171.7419 -53.4149 -169.0766 -48.949 69.3781 -47.765 72.3627 -169.3103 64.2263 -53.225 -177.2495 -59.6151 -177.0663 58.9091 -179.4463 63.1025 -60.9221 175.6277 -64.43 55.5168 53.742 173.6843 -66.3688 -64.3032 55.6392 175.586 60.4192 -63.1708 177.0521 179.1269 55.5369 -64.2402 -56.2701 -179.8601 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 244.1350999999999 AuxInfo=1/0/N:16,15,13,11,12,10,14,7,4,5,6,8,9,2,3,1/E:(12,13)/CRV:12.1,13.1/rA:30SOOOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s3;s4s10;s5s10;s2s11;s2s6s12;s7s13;s1;s10;s11;s12;s13;s14;s15;s15;s4;s5;s6;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.303475 0.000000 1.713529 3.916730 0.000000 3.276559 2.864201 2.580632 0.000000 4.624363 3.510356 3.223205 4.591954 0.000000 6.006442 2.219312 4.322994 4.220073 3.229761 0.000000 6.904657 3.104551 6.092400 4.299645 5.900339 5.199018 0.000000 1.431748 6.376288 2.490180 4.583462 5.001591 6.705308 8.217737 0.000000 1.443239 5.273189 2.499312 3.429408 4.738463 6.397347 6.284844 2.504867 0.000000 2.701513 2.890879 1.430109 2.441377 2.393596 3.699798 4.933611 3.634646 2.751175 0.000000 3.230718 2.413869 2.416750 1.428907 3.649710 4.026519 3.735637 4.513110 2.957501 1.548616 0.000000 3.953553 2.509932 2.328390 3.303749 1.436271 2.425089 5.228565 4.590287 4.243264 1.544908 2.629170 0.000000 4.740412 1.446912 3.716980 2.441815 3.777655 3.562781 2.426514 5.962551 4.364599 2.538578 1.537974 2.914845 0.000000 5.235295 1.438935 3.638771 3.592159 2.326590 1.411263 4.333665 6.045342 5.367840 2.649138 2.979987 1.552697 2.449043 0.000000 5.709281 2.344198 4.909445 2.900721 5.302442 4.531408 1.426971 7.050960 5.254034 3.924185 2.567263 4.372324 1.537714 3.699091 0.000000 1.724303 5.652289 2.655579 3.019797 5.857940 6.433479 7.100706 2.615549 2.623695 3.703365 3.668277 4.860400 5.160009 5.885703 5.758541 0.000000 2.858291 3.631639 2.095682 3.345193 2.352829 4.495576 5.240648 3.631399 2.504191 1.121347 2.197552 2.187351 3.032685 3.293464 4.433669 4.206829 0.000000 3.095488 3.408292 2.889611 2.001051 4.368528 5.133762 3.932754 4.454861 2.381950 2.206673 1.122221 3.559924 2.218112 4.017123 2.885216 3.550384 2.409960 0.000000 3.969296 3.158444 2.275241 3.552884 2.103770 2.431578 6.086516 4.399757 4.617273 2.191223 3.290887 1.118149 3.770131 2.201751 5.106523 4.710106 2.961168 4.243572 0.000000 5.149251 2.096860 4.185450 3.413444 3.558908 3.980729 2.482497 6.282295 4.566385 2.816656 2.207684 3.123608 1.114486 2.678078 2.198577 5.849042 2.914881 2.607107 4.158002 0.000000 6.002616 2.110738 4.467391 4.543664 2.320159 2.029341 4.423145 6.753724 5.973869 3.324365 3.706774 2.230147 2.917404 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3.445079 4.210484 3.875243 2.675598 6.408510 4.428924 2.733372 2.188526 3.213897 1.111452 2.603871 2.167469 5.844032 2.588012 2.542466 3.953383 0.000000 5.694339 2.136303 4.192943 4.406643 2.668092 2.023999 4.108861 6.664363 5.568943 2.883839 3.380993 2.207661 2.664857 1.106023 3.965324 6.657436 2.787912 4.164542 3.105935 2.327643 0.000000 5.994803 2.667652 5.216265 2.644733 6.014074 4.956378 2.136490 7.554995 5.631410 4.229771 2.827876 4.591540 2.175603 4.115285 1.108909 5.743003 4.799405 3.221870 4.576689 3.089466 4.589260 0.000000 5.831973 3.383220 5.419977 3.399073 6.330557 5.694261 2.058061 7.400953 4.999597 4.303469 2.897535 5.056395 2.175884 4.588428 1.102722 5.936216 4.481277 2.763501 5.388557 2.506337 4.667074 1.797788 0.000000 4.421235 2.469312 3.276168 0.993548 4.378597 4.107286 4.204777 5.796598 4.756233 2.805502 2.010254 2.969724 2.554229 3.298143 3.054172 4.035628 3.810615 2.866280 2.502983 3.602314 4.169748 2.556518 3.728215 0.000000 3.995000 4.423567 2.395514 4.663436 0.992914 3.866147 7.007775 4.209295 4.791873 2.574548 4.082027 1.995884 4.734172 3.288458 6.227826 5.141502 2.750817 4.730004 2.429880 4.786293 3.558010 6.484417 6.768045 4.620040 0.000000 6.618560 2.700154 4.758891 4.626825 3.086347 0.991129 5.263580 7.479121 7.090747 4.023796 4.474482 2.580379 4.085675 1.996710 5.071196 7.011607 4.615721 5.558773 2.382816 4.493180 2.862703 5.090067 6.075287 3.874106 3.879367 0.000000 7.382430 2.352739 6.243709 4.435999 5.930897 4.024531 0.993172 8.812002 6.931537 4.913835 4.018347 4.759546 2.558599 3.554375 1.994301 7.606790 5.188770 4.607249 5.033155 2.848409 3.681181 2.443151 2.872012 4.083225 6.694344 4.493921 0.000000 2.433871 5.099754 2.806271 2.302108 5.462728 6.597875 6.451205 3.746977 3.094569 3.433545 3.010995 4.491500 4.469024 5.522063 5.013840 1.100869 4.181889 2.864489 4.208157 5.168071 6.122781 4.701467 5.038869 3.080333 5.142206 6.402746 6.667536 0.000000 2.448811 6.793538 3.805537 4.095080 6.636733 8.220940 7.993689 3.232609 3.086368 4.706087 4.506771 5.924974 6.001593 7.083035 6.542391 1.099239 5.176052 4.034309 5.760512 6.514001 7.547667 6.333665 6.347917 4.921258 6.115920 8.065546 8.315122 1.849298 0.000000 2.432240 6.305497 2.995955 3.793685 5.637609 7.312585 8.068264 2.938325 3.779757 4.215146 4.394018 5.048562 5.900797 6.381247 6.673284 1.098337 4.914557 4.363790 4.651905 6.515953 7.009696 6.375938 6.780047 4.340798 5.036914 6.993865 8.171531 1.826660 1.831379 0.000000 0.6964338 0.2944061 0.2324215 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= 190 190 191 191 191 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8256 NPrTT= 41418 LenC2= 7441 LenP2D= 24087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.94D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1272.99193725138 -1272.99681289348 -0.004875642097 -1273.43881361201 -0.442000718534 -1273.43380283469 0.005010777325 -1273.56182763359 -0.128024798908 -1273.58686497955 -0.025037345952 -1273.58873782614 -0.001872846597 -1273.58968535189 -0.000947525748 -1273.58970818143 -0.000022829542 -1273.58970962579 -0.000001444356 -1273.58960152044 0.000108105346 -1273.58960174244 -0.000000221995 -1273.58960167813 0.000000064309 -1273.58960178922 -0.000000111096 -1273.58960180015 -0.000000010928 -1273.58960180038 -0.000000000231 -1273.58960180042 -0.000000000040 -1273.58960180037 0.000000000048 -1273.58960180 18 1.270878077049e+03 -5.953387988442e+03 1.933461909870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50504286e-02 -7.26752531e-02 -1.56468338e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056308364 -0.006678429 -0.103141799 0.007473174 -0.003492956 -0.011014971 0.017387757 0.041898350 -0.023710969 -0.001669068 -0.007213950 -0.026872034 0.003345815 0.018897418 0.020853312 0.014914351 0.029539604 -0.010580838 0.021666070 -0.013954084 0.011893386 -0.139643734 0.138526499 0.040038977 0.038138041 -0.137190917 0.129583594 0.008180702 -0.012262213 0.009658312 0.002015581 -0.014050750 0.024584939 0.002092974 -0.000751042 0.006129611 -0.009807223 -0.012140769 0.000033741 0.000891417 0.000662475 -0.007711450 -0.012819727 -0.007202920 0.004308363 -0.006901992 -0.037687538 -0.083700695 0.007983938 -0.000224581 -0.008512215 0.009341790 0.010986267 -0.000197650 0.004827710 -0.009544917 0.000519419 -0.003181398 -0.004945991 -0.002346576 -0.009463236 -0.000348762 0.001313408 -0.006420051 0.003229187 -0.001511855 -0.001459848 0.006019483 -0.002261999 0.003042871 0.001190385 -0.002082880 -0.003701445 0.002684569 0.002759800 -0.001885235 -0.003804727 -0.000338437 0.004234006 0.003585079 -0.000343844 -0.001393769 0.004927578 0.013084494 -0.003235212 0.001791008 0.011290650 -0.000262622 0.007556645 0.008276205 0.139643734 0.034806274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1273.69818785943 -1273.69832064357 -0.000132784134 -1273.69831760791 0.000003035656 -1273.69832207965 -0.000004471741 -1273.69838889625 -0.000066816599 -1273.69838054994 0.000008346313 -1273.69838941629 -0.000008866349 -1273.69838948558 -0.000000069293 -1273.69838959574 -0.000000110164 -1273.69838964427 -0.000000048527 -1273.69838964444 -0.000000000175 -1273.69838964454 -0.000000000090 -1273.69838964454 -0.000000000001 -1273.69838964 13 1.268869718341e+03 -5.842226342765e+03 1.879197077156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.330725 -18.822928 -18.803349 -18.803201 -18.802403 -18.797922 -18.795640 -18.784734 -18.763319 -10.030141 -9.993029 -9.992958 -9.986521 -9.982601 -9.972073 -9.959485 -7.921628 -5.941583 -5.940074 -5.938553 -1.017391 -1.004385 -0.970460 -0.963027 -0.946683 -0.934350 -0.927975 -0.918342 -0.752049 -0.734207 -0.723544 -0.651678 -0.630070 -0.604498 -0.574431 -0.560776 -0.514409 -0.508669 -0.486776 -0.474787 -0.469966 -0.463528 -0.458362 -0.455085 -0.439784 -0.429205 -0.420633 -0.412767 -0.409347 -0.387286 -0.383240 -0.379019 -0.358649 -0.332532 -0.323505 -0.316221 -0.307096 -0.294781 -0.287492 -0.280211 -0.278499 -0.275153 -0.271412 -0.266773 -0.264021 -0.247541 -0.244182 -0.223714 -0.142628 -0.084811 -0.031309 -0.008214 -0.001168 0.015413 0.024050 0.037986 0.052976 0.063185 0.074624 0.085544 0.091289 0.106935 0.112174 0.114372 0.117759 0.122112 0.131557 0.136057 0.149072 0.153102 0.164699 0.166801 0.186474 0.192863 0.197697 0.208762 0.219934 0.222052 0.229571 0.240065 0.245616 0.292462 0.297994 0.305327 0.318077 0.332543 0.338329 0.351076 0.364927 0.365731 0.388225 0.407261 0.421347 0.429617 0.432633 0.442956 0.465799 0.473383 0.500253 0.508292 0.526958 0.553955 0.584093 0.606759 0.618114 0.634143 0.639060 0.645337 0.663564 0.683233 0.708961 0.719839 0.740228 0.751508 0.758047 0.773244 0.779852 0.806642 0.816453 0.828352 0.846253 0.851727 0.858926 0.875301 0.883719 0.900113 0.909223 0.928096 0.954011 0.961231 0.984773 1.007333 1.013532 1.028023 1.037854 1.047043 1.060510 1.072254 1.092340 1.111082 1.127310 1.140039 1.161349 1.185046 1.216998 1.267507 1.349887 1.390943 1.445195 1.462815 1.620237 1.648526 1.654360 1.689480 1.762164 1.844063 5.014142 5.043911 5.080174 7.236767 22.369288 22.490353 22.494254 22.528263 22.580284 22.603024 22.643286 41.372273 41.384696 41.451398 41.480141 41.487639 41.495470 41.517316 41.554693 191.452989 121.098337 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-40.0830 -12.3650 -4087.6867 -1552.4081 -483.3382 338.5155 309.7435 137.8086 -169.5629 142.1185 -117.9069 -1071.4918 -719.1052 -335.0330 -55.8862 -2.7287 32.6753 0 -1273.6983896 6.087E-9 1.168E-4 -6.3945157,-1.5611133,7.955629,6.2106811,6.7940959,-3.8750597 C01 [X(C7H14O8S1)] -0.6201254 -0.0361929 -1.7976117 @ 0.000083363 0.000252100 0.000101581 0.000136520 -0.000009832 -0.000158212 -0.000201637 -0.000186974 0.000008323 -0.000052119 -0.000025978 0.000033828 0.000044969 -0.000298058 -0.000069110 0.000121238 -0.000052410 0.000011352 0.000015589 -0.000100883 -0.000012888 0.000107653 -0.000162919 -0.000105552 -0.000068299 0.000050308 -0.000060052 -0.000084565 -0.000293120 0.000140554 -0.000115255 0.000036868 -0.000090016 0.000093019 0.000709185 0.000053400 -0.000107254 -0.000223941 0.000207773 0.000004992 0.000141961 0.000057228 0.000085693 0.000020129 -0.000024146 0.000017027 0.000037473 -0.000007705 0.000041321 0.000048872 -0.000048343 0.000032413 0.000010415 0.000014471 -0.000074010 -0.000078891 0.000043439 0.000017988 0.000014991 -0.000016935 -0.000041203 0.000015825 -0.000001280 -0.000015098 -0.000035564 -0.000013005 -0.000049515 0.000043814 0.000016836 0.000025460 -0.000008015 -0.000008101 0.000041961 -0.000001155 -0.000056814 -0.000024225 0.000031250 -0.000026052 -0.000024813 0.000060557 0.000028644 -0.000025770 0.000033928 -0.000060015 0.000015202 -0.000019355 0.000036846 -0.000000645 -0.000010582 0.000003953 244.1350999999999 AuxInfo=1/0/N:16,15,13,11,12,10,14,7,4,5,6,8,9,2,3,1/E:(12,13)/CRV:12.1,13.1/rA:30SOOOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s3;s4s10;s5s10;s2s11;s2s6s12;s7s13;s1;s10;s11;s12;s13;s14;s15;s15;s4;s5;s6;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000247535 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H14O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1350999999999 0 1 AuxInfo=1/0/N:16,15,13,11,12,10,14,7,4,5,6,8,9,2,3,1/E:(12,13)/CRV:12.1,13.1/rA:30SOOOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s3;s4s10;s5s10;s2s11;s2s6s12;s7s13;s1;s10;s11;s12;s13;s14;s15;s15;s4;s5;s6;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1207.inp" -scrdir="/scratch/" chk=000247535-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 000247535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000840 0.000142 0.024435 0.006189 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.980762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.4611587130 196 452 196 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1350999999999 AuxInfo=1/0/N:16,15,13,11,12,10,14,7,4,5,6,8,9,2,3,1/E:(12,13)/CRV:12.1,13.1/rA:30SOOOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s3;s4s10;s5s10;s2s11;s2s6s12;s7s13;s1;s10;s11;s12;s13;s14;s15;s15;s4;s5;s6;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557460 0.000000 1.901479 4.114036 0.000000 3.679233 2.933078 2.892177 0.000000 4.559499 3.715007 2.831781 4.549030 0.000000 6.611044 2.360672 4.811002 4.740977 2.939430 0.000000 7.185068 2.817760 6.280777 4.349745 6.322185 4.781681 0.000000 1.610782 6.845623 2.821258 5.161516 5.012408 7.511417 8.675894 0.000000 1.623676 5.494022 2.865263 3.881302 5.132136 6.881274 6.554201 2.815046 0.000000 2.873274 2.865456 1.474180 2.513333 2.478998 3.838886 4.957752 4.026733 3.075997 0.000000 3.377958 2.448072 2.544385 1.470141 3.867354 4.294456 3.864619 4.865758 3.173548 1.555341 0.000000 4.151687 2.444883 2.337961 3.194043 1.454653 2.486015 5.109658 5.036314 4.601365 1.555105 2.603845 0.000000 4.844749 1.490988 3.838968 2.487932 4.204698 3.680816 2.458202 6.276287 4.424299 2.506137 1.541032 2.933908 0.000000 5.420530 1.491537 3.750072 3.705200 2.427196 1.417104 4.073958 6.444271 5.531125 2.563420 2.990554 1.547559 2.455780 0.000000 5.874078 2.406220 5.114283 3.002253 5.699389 4.728993 1.461108 7.414561 5.297256 3.922947 2.599818 4.370435 1.533340 3.744379 0.000000 1.903716 5.912486 2.834279 3.289699 5.642178 7.205675 7.392122 2.897265 2.906224 3.812215 3.750280 4.914542 5.276866 6.124259 5.963255 0.000000 3.074164 3.383674 2.127619 3.438156 2.637613 4.224381 5.154616 4.069855 2.881769 1.109410 2.179837 2.184620 2.815860 2.901357 4.256266 4.417858 0.000000 3.074951 3.420050 2.909239 2.051569 4.641348 5.323463 4.228410 4.637903 2.428597 2.184949 1.102566 3.538768 2.189880 3.966722 2.899075 3.506312 2.441905 0.000000 4.330939 2.699395 2.473144 2.943091 2.126692 2.709901 5.441352 5.206556 5.042621 2.170921 2.903368 1.115529 3.387240 2.170551 4.624768 4.688805 3.082668 3.907464 0.000000 5.076648 2.127821 4.173105 3.445079 4.210484 3.875242 2.675599 6.408510 4.428924 2.733372 2.188526 3.213897 1.111451 2.603871 2.167469 5.844031 2.588011 2.542466 3.953383 0.000000 5.694339 2.136302 4.192942 4.406643 2.668092 2.023998 4.108862 6.664362 5.568943 2.883838 3.380993 2.207661 2.664857 1.106023 3.965324 6.657436 2.787911 4.164542 3.105935 2.327643 0.000000 5.994803 2.667652 5.216265 2.644733 6.014074 4.956378 2.136490 7.554995 5.631410 4.229770 2.827876 4.591540 2.175602 4.115285 1.108909 5.743003 4.799404 3.221870 4.576688 3.089466 4.589259 0.000000 5.831972 3.383220 5.419977 3.399073 6.330557 5.694260 2.058062 7.400953 4.999597 4.303469 2.897535 5.056395 2.175884 4.588428 1.102722 5.936216 4.481277 2.763501 5.388557 2.506337 4.667074 1.797788 0.000000 4.421235 2.469312 3.276168 0.993549 4.378597 4.107286 4.204778 5.796598 4.756233 2.805502 2.010254 2.969724 2.554229 3.298143 3.054172 4.035628 3.810614 2.866279 2.502982 3.602314 4.169748 2.556517 3.728215 0.000000 3.995000 4.423567 2.395515 4.663437 0.992914 3.866146 7.007776 4.209295 4.791873 2.574548 4.082026 1.995884 4.734172 3.288458 6.227826 5.141502 2.750817 4.730004 2.429880 4.786292 3.558009 6.484416 6.768045 4.620040 0.000000 6.618559 2.700153 4.758891 4.626824 3.086347 0.991129 5.263580 7.479121 7.090747 4.023795 4.474482 2.580379 4.085675 1.996710 5.071196 7.011607 4.615720 5.558772 2.382816 4.493180 2.862703 5.090066 6.075287 3.874105 3.879367 0.000000 7.382429 2.352739 6.243708 4.435999 5.930898 4.024531 0.993172 8.812002 6.931536 4.913835 4.018347 4.759546 2.558599 3.554375 1.994301 7.606790 5.188769 4.607249 5.033155 2.848409 3.681181 2.443150 2.872012 4.083225 6.694344 4.493921 0.000000 2.433871 5.099755 2.806271 2.302109 5.462729 6.597875 6.451205 3.746978 3.094569 3.433546 3.010995 4.491500 4.469024 5.522063 5.013840 1.100869 4.181890 2.864489 4.208158 5.168071 6.122781 4.701467 5.038869 3.080334 5.142207 6.402746 6.667536 0.000000 2.448811 6.793538 3.805537 4.095080 6.636733 8.220940 7.993690 3.232609 3.086368 4.706087 4.506772 5.924974 6.001593 7.083035 6.542391 1.099239 5.176052 4.034309 5.760512 6.514001 7.547667 6.333665 6.347917 4.921258 6.115920 8.065545 8.315122 1.849298 0.000000 2.432240 6.305496 2.995954 3.793685 5.637609 7.312585 8.068264 2.938325 3.779757 4.215145 4.394017 5.048562 5.900797 6.381247 6.673284 1.098337 4.914557 4.363789 4.651905 6.515953 7.009695 6.375938 6.780046 4.340798 5.036915 6.993865 8.171530 1.826660 1.831379 0.000000 C7H14O8S 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 0 244.1350999999999 AuxInfo=1/0/N:16,15,13,11,12,10,14,7,4,5,6,8,9,2,3,1/E:(12,13)/CRV:12.1,13.1/rA:30SOOOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s3;s4s10;s5s10;s2s11;s2s6s12;s7s13;s1;s10;s11;s12;s13;s14;s15;s15;s4;s5;s6;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6964337 0.2944061 0.2324215 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= 8256 NPrTT= 41418 LenC2= 7441 LenP2D= 24087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.94D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1273.06134627126 -1273.17083395495 -0.109487683693 -1273.01185225076 0.158981704186 -1272.58474154494 0.427110705820 -1272.58465790510 0.000083639846 -1271.25835293661 1.326304968492 -1272.69119336738 -1.432840430773 -1269.85046064490 2.840732722476 -1273.50853754584 -3.658076900933 -1273.63728978116 -0.128752235319 -1273.64031156385 -0.003021782697 -1273.69515499210 -0.054843428251 -1273.69818964962 -0.003034657518 -1273.69836429746 -0.000174647841 -1273.69838378402 -0.000019486555 -1273.69838628114 -0.000002497125 -1273.69838666071 -0.000000379571 -1273.69838671121 -0.000000050495 -1273.69838671837 -0.000000007160 -1273.69838671903 -0.000000000660 -1273.69838671914 -0.000000000114 -1273.69838671915 -0.000000000006 -1273.69838672 22 1.268869837676e+03 -5.842226477998e+03 1.879197094890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.36D-15 1.08D-09 XBig12= 3.20D+02 8.08D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.36D-15 1.08D-09 XBig12= 2.48D+02 3.59D+00. 90 vectors produced by pass 2 Test12= 9.36D-15 1.08D-09 XBig12= 8.41D-01 1.58D-01. 90 vectors produced by pass 3 Test12= 9.36D-15 1.08D-09 XBig12= 4.50D-04 2.19D-03. 68 vectors produced by pass 4 Test12= 9.36D-15 1.08D-09 XBig12= 8.02D-08 2.61D-05. 8 vectors produced by pass 5 Test12= 9.36D-15 1.08D-09 XBig12= 4.24D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 9.36D-15 1.08D-09 XBig12= 1.11D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.953 -7.185 129.324 1.663 1.614 105.388 301.778 -1.401 256.035 -6.512 29.462 219.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1843.900S 2018-01-26T01:36:26.000+01:00 -88.33073 -18.82293 -18.80335 -18.80321 -18.80240 -18.79792 -18.79562 -18.78473 -18.76332 -10.03014 -9.99303 -9.99296 -9.98652 -9.98259 -9.97208 -9.95948 -7.92163 -5.94158 -5.94008 -5.93855 -1.01739 -1.00439 -0.97045 -0.96303 -0.94668 -0.93435 -0.92797 -0.91834 -0.75205 -0.73421 -0.72355 -0.65168 -0.63007 -0.60450 -0.57443 -0.56077 -0.51441 -0.50867 -0.48678 -0.47479 -0.46997 -0.46353 -0.45837 -0.45509 -0.43979 -0.42921 -0.42063 -0.41277 -0.40935 -0.38728 -0.38324 -0.37902 -0.35865 -0.33253 -0.32350 -0.31622 -0.30709 -0.29478 -0.28749 -0.28021 -0.27850 -0.27515 -0.27141 -0.26677 -0.26402 -0.24754 -0.24418 -0.22371 -0.14263 -0.08482 -0.03133 -0.00821 -0.00116 0.01542 0.02405 0.03800 0.05299 0.06319 0.07463 0.08554 0.09129 0.10694 0.11218 0.11437 0.11776 0.12211 0.13155 0.13605 0.14907 0.15310 0.16469 0.16680 0.18647 0.19286 0.19770 0.20877 0.21992 0.22205 0.22957 0.24006 0.24562 0.29248 0.29801 0.30529 0.31807 0.33256 0.33831 0.35108 0.36493 0.36574 0.38823 0.40727 0.42136 0.42962 0.43262 0.44299 0.46582 0.47338 0.50028 0.50829 0.52697 0.55397 0.58409 0.60677 0.61812 0.63415 0.63906 0.64534 0.66357 0.68324 0.70892 0.71983 0.74025 0.75151 0.75806 0.77326 0.77986 0.80663 0.81645 0.82836 0.84625 0.85172 0.85894 0.87529 0.88371 0.90013 0.90924 0.92809 0.95401 0.96125 0.98477 1.00733 1.01353 1.02803 1.03787 1.04704 1.06051 1.07225 1.09235 1.11109 1.12732 1.14005 1.16133 1.18505 1.21700 1.26751 1.34988 1.39094 1.44518 1.46280 1.62023 1.64852 1.65437 1.68948 1.76217 1.84405 5.01413 5.04390 5.08018 7.23678 22.36929 22.49035 22.49425 22.52826 22.58029 22.60302 22.64329 41.37227 41.38469 41.45140 41.48015 41.48765 41.49548 41.51732 41.55470 191.45299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O O O O C C C C C C C H H H H H H H H H H H H H H 1.066414 -0.290213 -0.439052 -0.455414 -0.423260 -0.374940 -0.430766 -0.493178 -0.520685 -0.113173 -0.164077 -0.135839 -0.110244 -0.051472 -0.343501 -0.741277 0.272044 0.295624 0.210752 0.240249 0.236837 0.205270 0.222123 0.348791 0.368875 0.354291 0.358897 0.338086 0.283591 0.285248 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 S O O O O O O O O C C C C C C C 1.066414 -0.290213 -0.439052 -0.106623 -0.054385 -0.020649 -0.071870 -0.493178 -0.520685 0.158871 0.131547 0.074913 0.130005 0.185364 0.083891 0.165648 0.00000 4.72544755e-01 -4.11410676e-01 1.79578417e+00 1.67953148e+02 -7.18524957e+00 1.29323703e+02 1.66347866e+00 1.61398089e+00 1.05387538e+02 -5.5079 -0.0018 -0.0015 0.0014 4.6230 9.7155 43.6905 57.8274 63.5500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5377 57.7930 63.5472 73.6725 102.3043 111.7846 132.1882 159.4506 170.5448 176.9959 196.2756 206.2623 238.6886 247.6538 258.1325 273.3287 298.6288 323.8041 340.5387 355.3668 364.0147 413.0959 422.3098 427.8215 447.7598 450.7958 471.7307 512.0280 562.8644 574.1451 593.8060 678.6597 732.9877 820.4345 833.6360 844.1764 912.1008 919.4548 926.4399 949.0405 965.0356 988.3353 1002.3307 1021.2413 1027.3457 1053.3945 1058.4154 1079.7527 1090.5202 1121.2855 1186.4395 1189.5171 1208.5252 1232.0405 1259.3140 1269.7284 1280.0872 1307.2450 1309.1170 1320.7341 1329.8657 1330.1240 1348.7832 1374.1707 1382.4147 1386.1868 1396.4316 1410.1508 1432.9517 1464.3094 2926.0884 2968.6290 2986.8630 3001.8759 3013.1361 3038.8881 3069.0260 3084.3849 3162.3649 3184.3910 3520.2036 3535.0273 3540.2639 3557.6400 5.7526 6.4434 5.9854 6.8102 3.8992 6.5968 6.3467 5.5092 3.2272 3.5623 2.1418 1.6386 3.3318 3.4757 3.9927 4.0183 2.5978 4.2887 7.0884 5.9366 4.0043 2.1446 1.7928 2.1954 1.4238 5.5283 1.3095 4.8926 4.5128 5.6624 6.3165 5.1704 3.9877 3.9387 12.1889 3.4569 6.4990 6.3600 3.0786 2.3351 3.0643 2.3111 1.7610 4.3238 3.1624 2.5779 2.3399 2.4538 2.3711 2.5653 1.3282 1.3451 1.3169 1.2014 1.2298 1.2232 1.4905 1.4514 1.2551 1.2299 1.1919 1.2202 1.3166 1.3625 1.2981 1.1929 1.3293 1.0488 1.0532 1.0871 1.0817 1.0819 1.0674 1.0840 1.0253 1.0871 1.0872 1.0978 1.1083 1.1077 1.0652 1.0654 1.0656 1.0658 0.0064 0.0127 0.0142 0.0218 0.0240 0.0486 0.0653 0.0825 0.0553 0.0658 0.0486 0.0411 0.1118 0.1256 0.1567 0.1769 0.1365 0.2649 0.4843 0.4417 0.3126 0.2156 0.1884 0.2368 0.1682 0.6619 0.1717 0.7557 0.8424 1.0998 1.3122 1.4031 1.2623 1.5620 4.9908 1.4515 3.1855 3.1679 1.5568 1.2391 1.6814 1.3301 1.0424 2.6569 1.9665 1.6854 1.5444 1.6855 1.6614 1.9003 1.1016 1.1214 1.1332 1.0745 1.1491 1.1619 1.4390 1.4613 1.2673 1.2640 1.2419 1.2719 1.4112 1.5158 1.4616 1.3506 1.5273 1.2287 1.2742 1.3734 5.4567 5.6177 5.6106 5.7553 5.4847 5.9147 6.0331 6.1532 6.5303 6.6183 7.7774 7.8441 7.8693 7.9482 2.0919 2.4240 4.7083 0.7763 6.6537 8.7570 2.2725 0.5614 3.1894 8.4979 6.1234 4.7656 20.3150 30.9556 2.3547 5.5646 40.6028 5.0741 45.6978 47.5713 13.4066 22.1753 114.3657 88.5933 144.4810 14.6738 191.8706 5.2479 14.0057 13.3552 54.1962 60.7330 14.5205 29.4029 67.6564 52.2434 103.0092 145.9578 62.2141 45.7524 48.5545 1.1192 90.6538 85.3944 27.0113 36.7911 89.5266 152.0110 89.9102 21.3927 24.4240 23.7856 44.1259 21.6626 9.9964 3.4510 20.7387 19.1331 39.3889 0.8613 10.2517 0.1291 7.8562 32.6050 43.6203 13.4629 41.9690 6.7566 12.7131 4.7517 39.5829 8.2735 46.2027 21.9906 13.7435 27.7396 3.2721 21.5598 13.1046 0.1691 9.1051 12.4563 19.5598 23.9930 16 8 8 8 8 8 8 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