Gaussian 09 GINC-KIMIK2027 CBGUSER 000267787 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.31009999999975 0 1 AuxInfo=1/0/N:18,19,21,22,16,17,14,15,10,11,6,7,12,13,8,9,20,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:40SSOOO1C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s3s10;s4s11;s8;s9;s12s14;s13s15;s6;s7;s3s4s5;s1;s2;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8103.inp" -scrdir="/scratch/" chk=000267787.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 000267787 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 32 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 19 21 21 21 22 22 22 8 21 9 22 12 20 13 20 20 8 10 18 9 11 19 14 15 12 23 13 24 16 17 16 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.7565 1.8105 1.7565 1.8105 1.4114 1.3801 1.4114 1.3801 1.2001 1.409 1.4022 1.4893 1.409 1.4022 1.4893 1.3954 1.3955 1.401 1.0889 1.401 1.0889 1.3928 1.3928 1.3996 1.0937 1.3996 1.0937 1.0924 1.0924 1.1009 1.1033 1.098 1.098 1.1009 1.1033 1.0951 1.0941 1.0978 1.0941 1.0978 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 12 13 8 8 10 9 9 11 1 1 6 2 2 7 6 6 12 7 7 13 3 3 10 4 4 11 8 8 16 9 9 17 12 12 14 13 13 15 6 6 6 29 29 30 7 7 7 32 32 33 3 3 4 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 4 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 20 20 10 18 18 11 19 19 6 14 14 7 15 15 12 23 23 13 24 24 10 16 16 11 17 17 16 25 25 17 26 26 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 5 5 35 36 37 36 37 37 38 39 40 39 40 40 102.7159 102.7137 121.201 121.2019 118.5871 121.6095 119.8033 118.5872 121.6068 119.8058 120.4502 117.9249 121.5464 120.4434 117.9313 121.5468 118.5374 121.6593 119.8031 118.5368 121.6594 119.8037 110.4764 125.9387 123.5841 110.4755 125.939 123.5847 120.4642 120.4005 119.1351 120.4639 120.4003 119.1357 117.2802 122.024 120.6958 117.2801 122.0237 120.6963 111.4465 111.4761 113.021 106.361 107.1614 107.0061 113.0237 111.4545 111.4654 107.1622 107.0094 106.3566 102.7708 128.6134 128.6159 111.7026 111.9881 107.5228 108.6489 108.3569 108.5079 111.988 107.523 111.7029 108.5079 108.6483 108.3571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 8 8 8 22 22 9 9 9 20 20 12 12 20 20 13 13 10 10 18 18 8 8 18 18 8 8 8 10 10 10 11 11 19 19 9 9 19 19 9 9 9 11 11 11 1 1 6 6 2 2 7 7 6 6 23 23 7 7 24 24 3 3 10 10 4 4 11 11 8 8 25 25 9 9 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 21 21 21 9 9 22 22 22 12 12 20 20 13 13 20 20 8 8 8 8 10 10 10 10 18 18 18 18 18 18 9 9 9 9 11 11 11 11 19 19 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 14 35 36 37 7 15 38 39 40 10 16 4 5 11 17 3 5 1 14 1 14 12 23 12 23 29 30 31 29 30 31 2 15 2 15 13 24 13 24 32 33 34 32 33 34 16 25 16 25 17 26 17 26 3 16 3 16 4 17 4 17 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 91.5507 -91.6209 61.0971 -61.0346 179.8556 91.6595 -91.5124 -61.0111 179.8791 61.1201 -177.8982 2.4253 -179.3925 0.6085 -177.9735 2.337 -179.3932 0.6058 176.9932 0.2815 -3.1361 -179.8478 -0.1707 179.9788 179.9562 0.1056 -64.7678 53.903 174.4776 115.1014 -126.2279 -5.6532 176.9913 0.2798 -3.1272 -179.8387 -0.1649 179.9823 179.9514 0.0986 174.6955 -64.5411 54.1223 -5.4244 115.339 -125.9976 -177.0283 2.8291 -0.2365 179.6209 -177.0299 2.8275 -0.2387 179.6187 -179.666 0.0197 0.1874 179.8731 -179.6849 0.0133 0.1707 179.8689 179.6653 -0.3078 0.029 -179.9441 179.6823 -0.2843 0.0315 -179.9351 0.0776 -179.9489 -179.7816 0.192 0.0795 -179.9534 -179.7797 0.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 240 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 40 40 40 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= 15576 NPrTT= 77542 LenC2= 11567 LenP2D= 35221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.18D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00190 0.00251 0.00296 0.00862 0.00984 0.01204 0.01401 0.01584 0.01637 0.01662 0.01920 0.01967 0.02016 0.02052 0.02061 0.02068 0.02075 0.02087 0.02118 0.02124 0.02128 0.02133 0.02226 0.02287 0.02357 0.02478 0.02496 0.07272 0.07332 0.07360 0.07461 0.09491 0.09825 0.10319 0.10390 0.10548 0.11121 0.14828 0.15721 0.15951 0.15993 0.15999 0.16001 0.16003 0.16006 0.16012 0.16023 0.16037 0.16043 0.16095 0.16103 0.16187 0.16363 0.16665 0.18292 0.20904 0.22294 0.22407 0.23533 0.23664 0.24353 0.24604 0.24887 0.24993 0.25000 0.25085 0.25183 0.25332 0.25580 0.25686 0.26702 0.28468 0.29796 0.30149 0.33300 0.33373 0.33533 0.33628 0.33708 0.33804 0.33913 0.33931 0.33990 0.34114 0.34237 0.34259 0.34392 0.34403 0.34422 0.34460 0.34492 0.34892 0.34944 0.35277 0.40018 0.40576 0.41534 0.41785 0.42418 0.42742 0.44975 0.45281 0.45476 0.45787 0.45980 0.46049 0.46319 0.47861 0.48982 0.51849 0.63784 0.65005 1.00767 RFO step: Lambda=-2.67673784D-08. 1 2 0.00053744 0.00000077 0.00000014 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.49374 3.57779 3.49334 3.57740 2.70948 2.61936 2.70959 2.61938 2.35603 2.69719 2.67354 2.86484 2.69711 2.67379 2.86515 2.67101 2.67131 2.66392 2.06842 2.66367 2.06850 2.66654 2.66662 2.66955 2.06818 2.66929 2.06815 2.05968 2.05965 2.09302 2.08608 2.08479 2.08494 2.09306 2.08623 2.07896 2.07942 2.08152 2.07934 2.08146 2.07888 1.75469 1.75652 2.15811 2.15779 2.05628 2.13812 2.08878 2.05631 2.13847 2.08840 2.12957 2.05246 2.09985 2.13073 2.05132 2.09976 2.11176 2.10268 2.06872 2.11178 2.10255 2.06881 1.96242 2.19712 2.12363 1.96303 2.19662 2.12352 2.12648 2.07463 2.08208 2.12640 2.07475 2.08203 2.04830 2.12131 2.11357 2.04850 2.12142 2.11326 1.94107 1.93329 1.93990 1.87213 1.87156 1.90344 1.94005 1.94083 1.93278 1.87106 1.90222 1.87450 1.81749 2.23276 2.23293 1.91512 1.93025 1.84972 1.93022 1.92107 1.91592 1.92900 1.84943 1.91582 1.91616 1.93053 1.92134 1.30984 -1.88649 1.00413 -1.12991 3.07776 1.28385 -1.91393 -1.13075 3.07747 1.00332 3.13456 -0.00190 -3.14113 0.00045 3.12344 -0.01333 -3.13530 0.00630 3.09711 0.01171 -0.04306 -3.12846 -0.00650 -3.13943 3.13371 0.00078 -1.50947 0.57080 2.68981 1.63357 -2.56934 -0.45033 3.09662 0.01274 -0.04344 -3.12732 -0.00827 -3.13991 3.13183 0.00019 2.64606 -1.55390 0.52886 -0.49397 1.58925 -2.61118 -3.09428 0.04706 -0.00646 3.13489 -3.09221 0.04952 -0.00576 3.13597 -3.14101 -0.00431 -0.00791 3.12879 -3.14048 -0.00348 -0.00865 3.12835 -3.13752 0.00048 0.00965 -3.13553 -3.13630 0.00223 0.01053 -3.13412 -0.00428 3.14089 3.13757 -0.00045 -0.00591 3.13873 3.13554 -0.00300 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00008 0.00019 -0.00002 -0.00007 -0.00006 -0.00013 0.00018 0.00003 0.00008 -0.00014 -0.00007 -0.00008 -0.00010 -0.00021 0.00032 0.00023 0.00029 -0.00014 -0.00030 -0.00028 -0.00023 -0.00020 0.00029 0.00028 -0.00112 -0.00100 0.00089 0.00084 -0.00089 -0.00101 -0.00007 0.00005 -0.00013 -0.00002 0.00006 -0.00004 0.00012 0.00003 -0.00050 -0.00057 -0.00044 -0.00057 -0.00064 -0.00050 -0.00017 0.00000 -0.00011 0.00006 -0.00003 -0.00008 -0.00009 -0.00013 0.00020 0.00014 0.00008 0.00026 0.00020 0.00014 0.00003 0.00005 -0.00008 -0.00006 0.00020 0.00029 0.00004 0.00013 -0.00015 -0.00014 -0.00006 -0.00005 -0.00002 0.00002 0.00003 0.00007 0.00012 0.00028 0.00010 0.00027 0.00006 0.00018 0.00002 0.00013 0.00001 -0.00016 -0.00001 -0.00018 -0.00005 -0.00017 -0.00014 -0.00025 3.49384 3.57755 3.49352 3.57721 2.70943 2.61936 2.70954 2.61938 2.35602 2.69717 2.67355 2.86486 2.69710 2.67378 2.86516 2.67100 2.67130 2.66394 2.06842 2.66368 2.06850 2.66654 2.66661 2.66957 2.06816 2.66931 2.06814 2.05968 2.05965 2.09302 2.08607 2.08477 2.08491 2.09306 2.08621 2.07897 2.07944 2.08154 2.07935 2.08148 2.07889 1.75482 1.75670 2.15811 2.15777 2.05627 2.13810 2.08882 2.05627 2.13851 2.08841 2.12958 2.05241 2.09989 2.13076 2.05122 2.09982 2.11176 2.10268 2.06872 2.11180 2.10255 2.06879 1.96245 2.19711 2.12362 1.96303 2.19663 2.12351 2.12645 2.07465 2.08209 2.12635 2.07479 2.08205 2.04832 2.12131 2.11355 2.04852 2.12141 2.11326 1.94103 1.93327 1.93992 1.87211 1.87151 1.90354 1.94003 1.94085 1.93277 1.87101 1.90233 1.87446 1.81747 2.23279 2.23292 1.91520 1.93045 1.84971 1.93015 1.92100 1.91579 1.92918 1.84945 1.91590 1.91602 1.93046 1.92126 1.30974 -1.88670 1.00446 -1.12968 3.07804 1.28371 -1.91423 -1.13104 3.07724 1.00313 3.13485 -0.00162 3.14094 -0.00055 3.12433 -0.01249 -3.13619 0.00529 3.09704 0.01176 -0.04319 -3.12847 -0.00644 -3.13947 3.13383 0.00081 -1.50997 0.57023 2.68937 1.63300 -2.56998 -0.45084 3.09645 0.01274 -0.04355 -3.12726 -0.00830 -3.13999 3.13174 0.00006 2.64626 -1.55377 0.52894 -0.49371 1.58945 -2.61103 -3.09426 0.04711 -0.00654 3.13482 -3.09201 0.04981 -0.00572 3.13610 -3.14116 -0.00445 -0.00797 3.12874 -3.14049 -0.00345 -0.00862 3.12842 -3.13740 0.00076 0.00975 -3.13527 -3.13623 0.00241 0.01055 -3.13399 -0.00427 3.14074 3.13756 -0.00063 -0.00596 3.13856 3.13540 -0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.002148 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.878983e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 19 21 21 21 22 22 22 8 21 9 22 12 20 13 20 20 8 10 18 9 11 19 14 15 12 23 13 24 16 17 16 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.8488 1.8933 1.8486 1.8931 1.4338 1.3861 1.4339 1.3861 1.2468 1.4273 1.4148 1.516 1.4272 1.4149 1.5162 1.4134 1.4136 1.4097 1.0946 1.4096 1.0946 1.4111 1.4111 1.4127 1.0944 1.4125 1.0944 1.0899 1.0899 1.1076 1.1039 1.1032 1.1033 1.1076 1.104 1.1001 1.1004 1.1015 1.1003 1.1015 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 12 13 8 8 10 9 9 11 1 1 6 2 2 7 6 6 12 7 7 13 3 3 10 4 4 11 8 8 16 9 9 17 12 12 14 13 13 15 6 6 6 29 29 30 7 7 7 32 32 33 3 3 4 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 4 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 20 20 10 18 18 11 19 19 6 14 14 7 15 15 12 23 23 13 24 24 10 16 16 11 17 17 16 25 25 17 26 26 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 5 5 35 36 37 36 37 37 38 39 40 39 40 40 100.5361 100.6411 123.6504 123.6322 117.8161 122.5055 119.6784 117.8176 122.5255 119.6568 122.0152 117.5975 120.3126 122.0819 117.5317 120.3076 120.9947 120.4746 118.5289 120.9963 120.4675 118.5338 112.4384 125.8859 121.675 112.4735 125.8571 121.6689 121.8381 118.8677 119.2942 121.8337 118.8746 119.2916 117.3591 121.542 121.0986 117.3706 121.5483 121.0809 111.2151 110.7694 111.1482 107.2651 107.2322 109.059 111.1565 111.2016 110.74 107.2038 108.9889 107.4012 104.1346 127.9279 127.9375 109.7282 110.5955 105.9813 110.5932 110.0689 109.7742 110.5236 105.9643 109.7683 109.7878 110.6112 110.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 21 21 8 8 8 22 22 9 9 9 20 20 12 12 20 20 13 13 10 10 18 18 8 8 18 18 8 8 8 10 10 10 11 11 19 19 9 9 19 19 9 9 9 11 11 11 1 1 6 6 2 2 7 7 6 6 23 23 7 7 24 24 3 3 10 10 4 4 11 11 8 8 25 25 9 9 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 21 21 21 9 9 22 22 22 12 12 20 20 13 13 20 20 8 8 8 8 10 10 10 10 18 18 18 18 18 18 9 9 9 9 11 11 11 11 19 19 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 14 35 36 37 7 15 38 39 40 10 16 4 5 11 17 3 5 1 14 1 14 12 23 12 23 29 30 31 29 30 31 2 15 2 15 13 24 13 24 32 33 34 32 33 34 16 25 16 25 17 26 17 26 3 16 3 16 4 17 4 17 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 75.0484 -108.0879 57.5325 -64.7391 176.3425 73.5593 -109.66 -64.7874 176.3262 57.4863 179.5968 -0.1088 180.0263 0.026 178.96 -0.7636 -179.6392 0.3611 177.4514 0.6712 -2.4671 -179.2473 -0.3724 -179.8762 179.5484 0.0447 -86.4861 32.7044 154.1147 93.5969 -147.2126 -25.8023 177.4232 0.7299 -2.489 -179.1823 -0.474 -179.9037 179.4409 0.0111 151.6082 -89.0319 30.3012 -28.3024 91.0574 -149.6094 -177.2894 2.6963 -0.3699 179.6159 -177.1707 2.8373 -0.3302 179.6779 -179.9666 -0.2469 -0.4534 179.2663 -179.936 -0.1992 -0.4955 179.2413 -179.7668 0.0273 0.553 -179.6529 -179.6965 0.1279 0.6036 -179.572 -0.245 179.9599 179.7694 -0.0257 -0.3387 179.836 179.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.31009999999975 AuxInfo=1/0/N:18,19,21,22,16,17,14,15,10,11,6,7,12,13,8,9,20,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:40SSOOO1C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s3s10;s4s11;s8;s9;s12s14;s13s15;s6;s7;s3s4s5;s1;s2;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.579889 0.000000 5.903216 8.008169 0.000000 8.008150 5.903217 2.156707 0.000000 6.813809 6.813908 2.326391 2.326401 0.000000 2.753082 11.611981 3.619500 5.772111 5.239362 0.000000 11.611981 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3.408309 8.958819 1.094419 7.615086 2.169252 11.346191 4.744356 5.136507 12.457948 3.967663 8.960495 4.989616 9.262472 0.000000 4.982381 9.237317 2.831275 4.179975 2.224530 3.969147 7.549855 3.458239 7.550031 3.455037 6.413563 2.188190 5.099762 2.184982 6.455641 1.089933 5.105028 5.484716 8.926119 2.794120 5.861025 10.002217 4.339114 6.685815 2.511219 6.807494 0.000000 9.238496 4.980932 4.178861 2.830908 2.223229 7.548954 3.968989 7.549588 3.458108 6.412379 3.454920 5.098667 2.188282 6.455732 2.184655 5.104696 1.089919 8.925166 5.484695 2.793032 9.977313 5.882618 6.684106 4.339150 6.808215 2.510734 4.323025 0.000000 3.558797 13.475481 5.368142 7.432952 7.272493 2.177207 10.953058 3.092803 11.640055 3.096210 9.546777 4.365116 8.852089 4.365066 11.056729 4.911645 9.678469 1.107576 11.818816 6.683444 3.276650 14.136338 3.223579 9.087427 5.189086 11.786902 5.982937 9.384694 0.000000 2.790970 13.936629 5.733921 7.871584 7.483901 2.168821 11.474785 2.752468 12.090892 3.392776 10.068638 4.579746 9.287437 4.132087 11.428788 4.907270 10.030256 1.103907 12.407027 7.009634 3.356796 14.427963 3.721334 9.670202 4.838102 12.107297 5.977904 9.654952 1.780756 0.000000 4.257687 12.881693 4.858697 6.830861 6.967396 2.173059 10.265229 3.453109 11.036613 2.669842 8.852586 4.061474 8.260990 4.609793 10.547817 4.884952 9.193606 1.103221 11.058220 6.229478 4.662797 13.325129 2.460077 8.319050 5.563840 11.340203 5.952721 8.999905 1.779828 1.797517 0.000000 12.890832 4.245262 6.842881 4.869663 6.971207 10.276262 2.173370 11.045688 3.446345 8.864666 2.679218 8.271529 4.067320 10.555679 4.604752 9.201690 4.884681 11.070772 1.103301 6.237597 13.316574 4.633463 8.332982 2.477795 11.346912 5.556449 9.006286 5.952227 11.351936 12.045795 10.610653 0.000000 13.457670 3.597944 7.409705 5.346646 7.262455 10.929077 2.177202 11.620397 3.110796 9.521506 3.077801 8.831008 4.352157 11.041102 4.377672 9.662860 4.911491 11.792227 1.107600 6.666135 14.103347 3.285810 9.058024 3.191863 11.774490 5.207964 9.373126 5.983063 12.216893 12.686507 11.313470 1.779586 0.000000 13.946074 2.770593 7.883025 5.744216 7.487872 11.485613 2.168654 12.100188 2.742582 10.080201 3.400800 9.297713 4.585584 11.437035 4.125889 10.038534 4.907211 12.419106 1.103983 7.017597 14.422822 3.282102 9.683022 3.734285 12.114611 4.828799 9.661677 5.977687 12.727392 13.369272 12.043838 1.796861 1.782393 0.000000 2.490187 14.119367 6.509801 8.525108 7.356488 3.788576 12.094959 3.021491 12.386200 4.827488 10.801990 5.208742 9.751478 3.620095 11.462748 4.722144 10.100541 4.139515 13.249494 7.373700 1.100141 15.061470 5.638378 10.693878 3.647446 11.904993 5.444149 9.465474 3.789231 4.159018 5.220365 12.978632 13.809125 14.003913 0.000000 2.502214 14.629349 6.621674 8.740391 7.976931 3.287319 12.353763 3.102101 12.831637 4.516056 10.989163 5.356727 10.085132 4.248160 12.046462 5.278879 10.653909 2.953014 13.381167 7.731371 1.100382 15.447252 5.087809 10.708976 4.613143 12.618126 6.217387 10.151099 2.408377 2.861606 3.985349 13.005673 13.868552 14.214555 1.809072 0.000000 2.438476 15.682404 7.817548 9.934474 8.809879 4.542714 13.579487 3.832887 13.917292 5.839727 12.247942 6.448212 11.219983 4.729172 13.002827 6.004754 11.616111 4.422199 14.707186 8.786499 1.101493 16.517038 6.580936 12.078213 4.680895 13.459265 6.798390 10.979632 4.112835 4.010846 5.490891 14.417839 15.195390 15.517140 1.804233 1.801178 0.000000 14.660685 2.501020 8.752468 6.627195 8.000327 12.374041 3.271923 12.857645 3.103731 11.005148 4.507778 10.103673 5.362593 12.075124 4.265198 10.679496 5.295472 13.399521 2.912101 7.746558 15.451037 1.100342 10.719085 5.072130 12.650709 4.637527 10.178999 6.240268 13.904735 14.222304 13.017125 3.949039 2.411277 2.766432 15.099668 15.360221 16.519677 0.000000 15.709135 2.438023 9.943580 7.821412 8.828639 13.595872 4.532476 13.938806 3.834125 12.260481 5.833665 11.234607 6.452424 13.026730 4.743150 11.637053 6.017925 14.721997 4.397720 8.798139 16.514278 1.101460 12.085729 6.569622 13.486916 4.702971 11.002699 6.817303 15.227185 15.522040 14.426159 5.462157 4.131073 3.941188 16.090645 16.513025 17.563154 1.801269 0.000000 14.159260 2.490520 8.539194 6.515519 7.388539 12.119808 3.770955 12.419364 3.023984 10.820992 4.816514 9.774400 5.215643 11.500103 3.646067 10.133789 4.745809 13.271164 4.101860 7.392953 15.075162 1.100097 10.704751 5.619021 11.948169 3.687821 9.502719 5.477675 13.847658 14.014480 12.993880 5.189527 3.775050 4.083535 14.702468 15.109542 16.107982 1.809201 1.804342 0.000000 1.0037424 0.0607158 0.0583210 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 77542 LenC2= 11370 LenP2D= 34598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.90D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1678.60219020033 -1678.60484516379 -0.002654963463 -1678.90935684615 -0.304511682355 -1678.63642137457 0.272935471576 -1679.03288050714 -0.396459132562 -1679.06943270390 -0.036552196764 -1679.07130486791 -0.001872164008 -1679.07146061717 -0.000155749264 -1679.07147490581 -0.000014288640 -1679.07145748679 0.000017419020 -1679.07145730896 0.000000177827 -1679.07145783125 -0.000000522281 -1679.07145804612 -0.000000214877 -1679.07145807969 -0.000000033564 -1679.07145808036 -0.000000000672 -1679.07145808041 -0.000000000051 -1679.07145808049 -0.000000000076 -1679.07145808 17 1.674091876999e+03 -7.700076314742e+03 2.472318931403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35817642e-03 4.06633430e-01 2.46531860e-02 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 16 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034821054 -0.006739700 -0.033534514 -0.034723946 -0.011095624 0.032399488 -0.005813490 -0.000025195 -0.000033953 0.005798378 0.000053271 0.000030380 0.000536796 -0.068183757 -0.004045733 -0.007267757 0.008072108 0.001404050 0.007061547 0.008228251 -0.000401521 -0.013282042 -0.000194199 0.003286759 0.013291163 0.000451732 -0.003326074 0.005738711 -0.004728528 -0.000941832 -0.005698601 -0.004921154 0.000323279 -0.004604162 0.013433308 0.002018260 0.004423296 0.013705024 -0.000393954 -0.005462028 -0.006503013 -0.000162157 0.005577318 -0.006344803 -0.000583107 -0.005654134 -0.015363326 -0.001402862 0.005987348 -0.015301668 -0.000452650 0.011847267 0.011448060 -0.002489296 -0.012049228 0.010861415 0.003781847 -0.000532426 0.065851144 0.003907745 0.007395744 -0.004139148 0.023619639 -0.007312406 -0.001454215 -0.023876451 -0.001649387 0.002054410 0.000180569 0.001607970 0.002088327 0.000061235 0.001870296 0.000431082 -0.000577051 -0.001863653 0.000314867 0.000625651 0.001910167 0.002488681 0.000220016 -0.001970086 0.002452680 0.000087534 0.003108585 -0.000312974 0.002428256 0.001510898 -0.001210331 0.000028119 -0.004443145 0.001822988 0.001002395 0.004439713 0.002022942 -0.000766270 -0.003035975 -0.000065933 -0.002408497 -0.001511947 -0.001178753 -0.000120408 -0.002803859 -0.003865695 0.001517258 -0.000349023 0.005046821 0.003271245 0.002721807 -0.000340364 -0.000881028 0.000194855 0.005267325 -0.002669030 -0.002715429 -0.000492098 0.000828990 0.002899810 -0.003633956 -0.001956325 0.068183757 0.012160840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1679.09479943752 -1679.09483518210 -0.000035744577 -1679.09483522043 -0.000000038337 -1679.09483534102 -0.000000120585 -1679.09483538929 -0.000000048268 -1679.09483539350 -0.000000004217 -1679.09483539370 -0.000000000201 -1679.09483539380 -0.000000000100 -1679.09483539374 0.000000000065 -1679.09483539 9 1.672640523466e+03 -7.620835696944e+03 2.433576025564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:18,19,21,22,16,17,14,15,10,11,6,7,12,13,8,9,20,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:40SSOOO1C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s3s10;s4s11;s8;s9;s12s14;s13s15;s6;s7;s3s4s5;s1;s2;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000267787 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.31009999999975 0 1 AuxInfo=1/0/N:18,19,21,22,16,17,14,15,10,11,6,7,12,13,8,9,20,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:40SSOOO1C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s3s10;s4s11;s8;s9;s12s14;s13s15;s6;s7;s3s4s5;s1;s2;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9273.inp" -scrdir="/scratch/" chk=000267787-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 000267787 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 32 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000078 0.000021 0.096633 0.026210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.145372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.5243107339 272 624 272 88 88 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.31009999999975 AuxInfo=1/0/N:18,19,21,22,16,17,14,15,10,11,6,7,12,13,8,9,20,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:40SSOOO1C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s3s10;s4s11;s8;s9;s12s14;s13s15;s6;s7;s3s4s5;s1;s2;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.001492 0.000000 6.080756 8.220886 0.000000 8.221504 6.080729 2.186546 0.000000 7.032760 7.030500 2.366466 2.366574 0.000000 2.872824 11.908461 3.695052 5.874647 5.371071 0.000000 11.909656 2.873504 5.875128 3.695507 5.370617 9.539950 0.000000 1.848805 12.217760 4.233022 6.379726 5.326950 1.427293 10.071474 0.000000 12.219049 1.848595 6.379723 4.233275 5.326110 10.071211 1.427249 10.418883 0.000000 4.165650 10.577514 2.363455 4.510926 4.330186 1.414777 8.149770 2.433786 8.733362 0.000000 10.578566 4.166114 4.511468 2.363877 4.330053 8.149730 1.414910 8.733681 2.433881 6.752304 0.000000 4.653496 9.505130 1.433795 3.575715 2.954431 2.458222 7.270439 2.807260 7.681621 1.409684 5.926566 0.000000 9.506223 4.653287 3.575673 1.433852 2.954299 7.270082 2.458243 7.681748 2.807383 5.926102 1.409552 4.907169 0.000000 2.799468 11.284235 3.775277 5.737683 4.269170 2.464020 9.354835 1.413437 9.536289 2.801075 8.092707 2.412244 6.907483 0.000000 11.285274 2.798463 5.737033 3.775164 4.267860 9.354078 2.464060 9.535833 1.413599 8.091813 2.801106 6.906712 2.412307 8.536287 0.000000 4.140539 9.883214 2.533528 4.359032 2.892700 2.879219 7.948632 2.469829 8.126831 2.463201 6.702286 1.411071 5.497955 1.412668 7.148809 0.000000 9.884336 4.139550 4.358326 2.533293 2.891721 7.947916 2.879082 8.126550 2.469794 6.701372 2.463049 5.497258 1.411115 7.149088 1.412525 5.753325 0.000000 3.235617 13.079490 4.890313 6.999531 6.791697 1.516008 10.570248 2.580891 11.232542 2.534522 9.158471 3.839013 8.427445 3.870063 10.624756 4.394826 9.235810 0.000000 13.080389 3.237719 7.000120 4.890713 6.791314 10.570161 1.516174 11.232704 2.581247 9.158517 2.534503 8.427888 3.838962 10.625452 3.870450 9.236559 4.394831 11.470874 0.000000 7.026081 7.024862 1.386107 1.386118 1.246757 4.923958 4.923951 5.211416 5.211048 3.680085 3.680226 2.485877 2.485726 4.431520 4.430652 3.029021 3.028206 6.213646 6.213693 0.000000 1.893285 14.629248 6.738799 8.852657 7.801447 3.532604 12.493662 2.877970 12.855551 4.780589 11.157904 5.387429 10.147040 3.821364 11.969522 5.020636 10.579395 3.568295 13.610765 7.726669 0.000000 14.656967 1.893079 8.862686 6.743239 7.822354 12.510955 3.519889 12.878233 2.879839 11.171291 4.773438 10.162863 5.392451 11.994867 3.838446 10.601902 5.036176 13.626207 3.538593 7.739727 15.463993 0.000000 5.054167 10.454817 2.506242 4.399816 4.785736 2.184118 7.863922 3.437038 8.610293 1.094558 6.449115 2.158502 5.831746 3.895124 8.138056 3.438522 6.799367 2.746071 8.727190 3.891194 5.534244 10.988410 0.000000 10.455910 5.054876 4.401021 2.507002 4.786132 7.864270 2.184200 8.611003 3.437112 6.449615 1.094604 5.832841 2.158474 8.139367 3.895204 6.800821 3.438485 8.727488 2.745741 3.891881 10.980406 5.521163 5.982681 0.000000 2.880333 11.745545 4.687720 6.498696 4.733884 3.447600 10.012916 2.165467 10.059944 3.895428 8.816288 3.408302 7.555023 1.094432 8.959301 2.169417 7.615926 4.743816 11.347236 5.137726 3.941883 12.487114 4.989546 8.962145 0.000000 11.746387 2.878947 6.497617 4.687407 4.732130 10.011790 3.447679 10.059072 2.165677 8.815002 3.895449 7.553752 3.408310 8.958820 1.094420 7.615086 2.169252 11.346192 4.744356 5.136508 12.457948 3.967662 8.960495 4.989616 9.262471 0.000000 4.982381 9.237317 2.831276 4.179976 2.224530 3.969147 7.549855 3.458240 7.550031 3.455038 6.413563 2.188191 5.099762 2.184982 6.455641 1.089933 5.105028 5.484717 8.926120 2.794120 5.861024 10.002218 4.339114 6.685815 2.511219 6.807494 0.000000 9.238496 4.980932 4.178862 2.830909 2.223229 7.548954 3.968989 7.549588 3.458108 6.412379 3.454920 5.098667 2.188283 6.455733 2.184655 5.104696 1.089919 8.925167 5.484696 2.793032 9.977313 5.882618 6.684106 4.339150 6.808215 2.510734 4.323025 0.000000 3.558797 13.475481 5.368141 7.432952 7.272492 2.177207 10.953058 3.092802 11.640056 3.096210 9.546777 4.365116 8.852089 4.365065 11.056729 4.911645 9.678469 1.107576 11.818817 6.683444 3.276650 14.136338 3.223579 9.087427 5.189086 11.786903 5.982937 9.384694 0.000000 2.790970 13.936630 5.733921 7.871584 7.483901 2.168821 11.474786 2.752468 12.090893 3.392776 10.068638 4.579746 9.287436 4.132087 11.428788 4.907270 10.030257 1.103907 12.407028 7.009634 3.356796 14.427963 3.721335 9.670202 4.838103 12.107297 5.977904 9.654953 1.780755 0.000000 4.257687 12.881694 4.858696 6.830861 6.967395 2.173059 10.265229 3.453108 11.036614 2.669842 8.852587 4.061474 8.260990 4.609793 10.547817 4.884952 9.193606 1.103221 11.058221 6.229478 4.662797 13.325130 2.460077 8.319051 5.563841 11.340203 5.952722 8.999905 1.779827 1.797516 0.000000 12.890831 4.245262 6.842881 4.869663 6.971207 10.276262 2.173370 11.045688 3.446345 8.864665 2.679218 8.271529 4.067320 10.555679 4.604752 9.201689 4.884681 11.070772 1.103302 6.237597 13.316573 4.633463 8.332981 2.477795 11.346912 5.556450 9.006286 5.952227 11.351936 12.045795 10.610653 0.000000 13.457669 3.597945 7.409705 5.346645 7.262455 10.929077 2.177202 11.620397 3.110797 9.521506 3.077801 8.831008 4.352157 11.041102 4.377672 9.662860 4.911491 11.792227 1.107600 6.666135 14.103347 3.285811 9.058023 3.191863 11.774489 5.207965 9.373126 5.983063 12.216893 12.686507 11.313470 1.779586 0.000000 13.946074 2.770593 7.883026 5.744216 7.487872 11.485613 2.168654 12.100188 2.742582 10.080201 3.400800 9.297713 4.585584 11.437035 4.125889 10.038534 4.907211 12.419106 1.103983 7.017597 14.422822 3.282102 9.683022 3.734285 12.114610 4.828799 9.661677 5.977687 12.727392 13.369272 12.043839 1.796861 1.782393 0.000000 2.490186 14.119367 6.509800 8.525108 7.356488 3.788576 12.094958 3.021491 12.386199 4.827488 10.801989 5.208742 9.751477 3.620095 11.462748 4.722144 10.100540 4.139515 13.249494 7.373700 1.100141 15.061470 5.638378 10.693878 3.647446 11.904993 5.444148 9.465474 3.789231 4.159018 5.220365 12.978631 13.809125 14.003912 0.000000 2.502213 14.629349 6.621673 8.740391 7.976930 3.287319 12.353763 3.102101 12.831638 4.516056 10.989163 5.356727 10.085132 4.248159 12.046461 5.278879 10.653910 2.953014 13.381167 7.731371 1.100382 15.447252 5.087809 10.708977 4.613143 12.618126 6.217387 10.151099 2.408377 2.861606 3.985348 13.005673 13.868552 14.214555 1.809072 0.000000 2.438475 15.682404 7.817547 9.934474 8.809878 4.542714 13.579486 3.832886 13.917291 5.839726 12.247941 6.448211 11.219982 4.729172 13.002827 6.004753 11.616111 4.422199 14.707186 8.786498 1.101493 16.517038 6.580936 12.078212 4.680895 13.459265 6.798390 10.979632 4.112834 4.010845 5.490890 14.417838 15.195390 15.517139 1.804233 1.801178 0.000000 14.660685 2.501020 8.752469 6.627195 8.000327 12.374041 3.271923 12.857646 3.103731 11.005149 4.507778 10.103673 5.362594 12.075124 4.265198 10.679496 5.295472 13.399521 2.912101 7.746558 15.451037 1.100342 10.719084 5.072130 12.650708 4.637527 10.178999 6.240268 13.904735 14.222304 13.017125 3.949039 2.411277 2.766432 15.099667 15.360221 16.519676 0.000000 15.709135 2.438022 9.943580 7.821412 8.828639 13.595872 4.532475 13.938806 3.834125 12.260481 5.833664 11.234607 6.452424 13.026730 4.743150 11.637053 6.017925 14.721997 4.397719 8.798139 16.514277 1.101459 12.085728 6.569622 13.486915 4.702971 11.002698 6.817302 15.227185 15.522040 14.426159 5.462157 4.131073 3.941187 16.090644 16.513024 17.563153 1.801269 0.000000 14.159260 2.490520 8.539194 6.515519 7.388539 12.119807 3.770954 12.419364 3.023984 10.820992 4.816514 9.774400 5.215644 11.500103 3.646067 10.133789 4.745808 13.271164 4.101859 7.392953 15.075161 1.100097 10.704751 5.619021 11.948169 3.687821 9.502719 5.477675 13.847658 14.014480 12.993880 5.189527 3.775050 4.083535 14.702468 15.109542 16.107982 1.809201 1.804342 0.000000 C17H18O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.31009999999975 AuxInfo=1/0/N:18,19,21,22,16,17,14,15,10,11,6,7,12,13,8,9,20,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:40SSOOO1C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s3s10;s4s11;s8;s9;s12s14;s13s15;s6;s7;s3s4s5;s1;s2;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0037424 0.0607158 0.0583210 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= 15576 NPrTT= 77542 LenC2= 11370 LenP2D= 34598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.90D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 244 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1678.62621066560 -1678.55511841618 0.071092249422 -1678.89680532411 -0.341686907932 -1678.66388551222 0.232919811890 -1679.05599065585 -0.392105143628 -1679.09285411282 -0.036863456974 -1679.09449540912 -0.001641296296 -1679.09477313331 -0.000277724190 -1679.09480438622 -0.000031252911 -1679.09483148428 -0.000027098056 -1679.09483034213 0.000001142143 -1679.09483199664 -0.000001654510 -1679.09483213104 -0.000000134394 -1679.09483218313 -0.000000052094 -1679.09483218654 -0.000000003411 -1679.09483218687 -0.000000000331 -1679.09483218689 -0.000000000017 -1679.09483218686 0.000000000025 -1679.09483219 18 1.672640518227e+03 -7.620835682039e+03 2.433576020891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447930. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 6.73D+02 1.31D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.75D+02 2.74D+00. 120 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 8.43D-01 8.45D-02. 120 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.87D-04 2.24D-03. 90 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.23D-07 2.98D-05. 16 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 6.40D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.85D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 588 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.000 -0.168 210.458 11.998 0.028 128.398 603.794 -0.209 445.018 8.650 0.115 213.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3161.400S Fri Mar 2 05:13:28 2018 -88.08338 -88.08309 -18.83746 -18.83744 -18.78563 -10.09648 -9.98581 -9.98572 -9.93913 -9.93898 -9.93403 -9.93402 -9.92089 -9.92083 -9.91938 -9.91932 -9.91723 -9.91722 -9.91628 -9.91622 -9.89807 -9.89795 -7.68418 -7.68389 -5.70777 -5.70748 -5.70288 -5.70262 -5.69266 -5.69235 -1.06910 -0.99318 -0.96772 -0.80270 -0.79720 -0.74029 -0.72635 -0.71053 -0.71039 -0.69523 -0.67517 -0.63517 -0.63467 -0.62838 -0.59178 -0.57263 -0.56448 -0.55405 -0.54208 -0.50426 -0.48808 -0.45386 -0.45175 -0.44604 -0.43318 -0.43031 -0.42914 -0.40078 -0.39762 -0.39160 -0.39048 -0.38472 -0.38321 -0.38175 -0.38024 -0.37543 -0.37431 -0.36577 -0.35888 -0.35267 -0.34265 -0.33995 -0.33718 -0.33320 -0.32911 -0.32099 -0.31311 -0.30422 -0.29980 -0.28158 -0.28037 -0.25366 -0.23346 -0.23320 -0.22832 -0.21866 -0.19532 -0.19430 -0.07135 -0.04989 -0.04941 -0.04836 -0.02716 0.01522 0.01656 0.02199 0.02382 0.02397 0.07634 0.08381 0.08795 0.08853 0.08943 0.10536 0.12264 0.12333 0.12966 0.13033 0.13271 0.13372 0.13672 0.13854 0.15538 0.15698 0.15922 0.16165 0.17042 0.17470 0.17848 0.17924 0.18229 0.18367 0.21178 0.21402 0.22161 0.22557 0.22558 0.23052 0.23307 0.24012 0.24162 0.25094 0.25154 0.26041 0.26553 0.26871 0.26924 0.27163 0.28528 0.28753 0.30252 0.30790 0.31431 0.33022 0.33614 0.34033 0.34393 0.35158 0.35183 0.35552 0.35696 0.36200 0.36980 0.37412 0.37518 0.38396 0.39283 0.39452 0.39853 0.40874 0.41231 0.41486 0.42851 0.42949 0.43394 0.44293 0.44539 0.44613 0.45683 0.46136 0.47628 0.48464 0.50268 0.50277 0.51732 0.52132 0.52378 0.53081 0.57454 0.58664 0.60663 0.60685 0.61010 0.62691 0.63555 0.63980 0.65173 0.65873 0.66769 0.67581 0.70237 0.70817 0.72189 0.72725 0.77105 0.77586 0.80377 0.81463 0.82213 0.82247 0.82695 0.86364 0.87996 0.89740 0.90091 0.91688 0.92098 0.94168 0.94707 0.95554 0.95836 0.96514 0.99266 0.99851 1.02992 1.03443 1.04329 1.05981 1.06550 1.06713 1.07205 1.07447 1.08173 1.08292 1.08595 1.10168 1.13282 1.13743 1.17502 1.18296 1.22793 1.24620 1.29648 1.29777 1.30766 1.31385 1.42004 1.44919 1.49393 1.63390 1.67649 1.76579 5.14705 5.14782 5.18160 5.18271 5.20681 5.20780 7.46209 7.46871 22.26808 22.29631 22.34424 22.51252 22.51645 22.54133 22.54217 22.56966 22.57063 22.62340 22.62442 22.65581 22.65657 22.69052 22.69171 22.77845 22.78171 41.47105 41.49548 41.52974 191.71218 191.71978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.179452 0.178677 -0.263155 -0.263173 -0.246949 0.537569 0.538513 -0.427819 -0.430782 -0.564980 -0.560488 0.366438 0.365889 -0.187973 -0.189221 -0.324081 -0.323892 -0.812578 -0.813952 0.246913 -0.840421 -0.841041 0.269059 0.268888 0.259494 0.259452 0.303447 0.303509 0.232238 0.253692 0.230949 0.231730 0.232475 0.253323 0.268980 0.263001 0.256602 0.264675 0.256445 0.269093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O C C C C C C C C C C C C C C C C C 0.179452 0.178677 -0.263155 -0.263173 -0.246949 0.537569 0.538513 -0.427819 -0.430782 -0.295920 -0.291600 0.366438 0.365889 0.071521 0.070231 -0.020633 -0.020383 -0.095699 -0.096424 0.246913 -0.051837 -0.050828 0.00000 -1.33043264e-02 8.84189963e-01 1.06533106e-02 4.14999796e+02 -1.68059259e-01 2.10458194e+02 1.19983693e+01 2.83622283e-02 1.28398110e+02 -4.3602 -0.0023 0.0011 0.0013 2.4809 6.9074 13.1191 17.2187 37.3896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9322 16.9714 37.3375 39.7341 44.3203 55.6950 64.6687 92.2528 111.2888 115.6287 117.9436 130.6339 137.4318 154.7783 155.1238 185.7884 194.7582 211.3483 220.3722 249.3248 255.8534 277.3320 306.9046 331.8672 362.6797 374.0960 405.5239 443.6716 452.6383 454.7265 486.6797 537.7452 545.1592 572.7065 574.7330 587.3460 642.4468 644.1768 664.4779 665.5409 683.2619 706.2005 720.2993 721.1237 769.0533 842.8054 845.1059 853.0715 893.6359 894.6929 916.7762 963.5635 964.1823 971.9316 972.9784 975.8835 987.3716 987.8450 1000.0074 1023.7570 1030.5905 1035.1692 1047.7811 1047.8269 1123.6360 1134.1317 1136.3650 1150.3738 1173.2278 1219.0518 1226.2120 1263.8369 1266.2758 1336.7603 1336.8132 1366.1957 1366.3282 1395.0716 1396.3814 1405.5434 1406.2200 1444.2024 1444.2367 1453.6619 1454.7894 1459.6413 1459.8960 1465.5948 1466.7819 1482.4672 1483.3937 1564.6004 1567.2983 1609.2692 1610.0085 1633.9809 2975.0235 2976.0016 3010.9416 3011.1546 3056.7825 3057.3359 3092.2126 3093.5566 3131.7561 3131.8887 3136.3957 3136.9679 3154.6262 3154.7294 3156.8247 3157.0664 3209.8057 3210.2153 3.4564 6.6840 8.4468 5.1670 5.2752 3.4354 3.8021 4.0854 2.4512 1.1221 1.2265 1.3425 1.1251 3.1341 5.4188 3.5788 3.7697 3.7484 4.6191 6.7264 3.9194 3.8888 10.2182 8.3210 6.0936 5.7359 6.3178 3.7614 2.8769 3.0280 4.0433 5.6731 5.6721 3.6840 3.9656 6.4309 7.0552 7.2534 12.3859 7.1448 9.1463 7.1476 3.4331 3.4292 8.5227 1.3238 1.3194 7.9389 1.4156 1.4298 3.9510 1.1900 1.1792 1.3139 1.3117 2.0025 1.2886 1.2855 1.5857 2.1579 5.4568 5.6333 1.5493 1.5488 1.7037 1.5199 3.8309 2.3578 1.9429 2.5848 3.0122 1.3948 1.4898 1.1352 1.1350 8.8456 8.6597 1.2226 1.2225 3.0491 3.1800 1.0664 1.0686 1.7700 1.6748 1.1389 1.1533 1.1858 1.2401 1.1332 1.1454 6.2602 6.1925 7.1480 7.2368 11.6952 1.0391 1.0392 1.0279 1.0279 1.0940 1.0937 1.1001 1.1002 1.1044 1.1044 1.1052 1.1052 1.0914 1.0912 1.0921 1.0922 1.0946 1.0945 0.0003 0.0011 0.0069 0.0048 0.0061 0.0063 0.0094 0.0205 0.0179 0.0088 0.0101 0.0135 0.0125 0.0442 0.0768 0.0728 0.0842 0.0986 0.1322 0.2464 0.1512 0.1762 0.5671 0.5400 0.4722 0.4730 0.6121 0.4362 0.3473 0.3689 0.5642 0.9666 0.9932 0.7119 0.7718 1.3071 1.7157 1.7734 3.2221 1.8646 2.5158 2.1002 1.0495 1.0507 2.9699 0.5540 0.5552 3.4039 0.6661 0.6743 1.9565 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