Gaussian 09 GINC-KIMIK2030 CBGUSER 000282193 EM64L-G09RevD.01 25-Apr-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 268.22269999999986 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:37SSOOO1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s9;s4s9;s10;s11;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4535.inp" -scrdir="/scratch/" chk=000282193.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 000282193 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 32 32 16 16 16 16 16 16 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 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 5 6 16 4 7 8 17 12 13 10 11 12 13 14 18 19 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.6885 1.4552 1.4357 1.7172 1.6885 1.4552 1.4357 1.7172 1.4424 1.4424 1.5476 1.5476 1.5523 1.5523 1.5257 1.1071 1.112 1.5257 1.112 1.1071 1.108 1.1049 1.1049 1.108 1.0971 1.0958 1.0965 1.0965 1.0958 1.0971 1.1236 1.1015 1.0988 1.1015 1.0988 1.1236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 12 9 9 9 14 14 18 9 9 9 15 15 20 3 3 3 9 9 22 4 4 4 9 9 24 10 10 10 26 26 27 11 11 11 29 29 30 1 1 1 32 32 33 2 2 2 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 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 17 17 17 17 17 17 5 6 16 6 16 16 7 8 17 8 17 17 12 13 11 12 13 12 13 13 14 18 19 18 19 19 15 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 105.81 106.9277 99.355 118.1719 112.3078 112.1161 105.8096 106.9278 99.3554 118.172 112.3081 112.1156 118.2483 118.2478 113.3198 109.9595 107.3906 107.391 109.9607 108.752 114.1611 109.5997 108.2078 109.384 108.8208 106.3692 114.1613 108.2082 109.5998 108.8206 109.3836 106.3689 106.9511 110.4142 106.2814 110.7053 111.8114 110.5257 106.951 106.2823 110.4138 111.8121 110.7049 110.5252 111.6034 112.0785 110.7534 107.7132 107.0471 107.4042 110.7533 112.0786 111.6034 107.4042 107.0469 107.7134 112.3167 113.9924 114.5975 104.025 105.0759 105.8618 113.9922 114.5973 112.3167 105.8623 104.0243 105.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 6 16 3 3 3 5 5 5 6 6 6 7 8 17 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 9 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 16 16 16 16 16 16 16 16 16 4 4 4 17 17 17 17 17 17 17 17 17 12 12 12 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 32 33 34 32 33 34 32 33 34 13 13 13 35 36 37 35 36 37 35 36 37 9 22 23 9 24 25 14 18 19 14 18 19 14 18 19 15 20 21 15 20 21 15 20 21 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 30.5932 -96.2112 147.1107 -73.1096 44.8877 167.0804 38.3626 156.3599 -81.4474 174.2172 -67.7855 54.4073 30.5946 -96.2097 147.1125 44.888 167.0811 -73.1082 156.36 -81.4469 38.3638 -67.7854 54.4077 174.2185 -145.3215 -24.8021 95.0959 -145.3271 95.089 -24.8086 54.0779 -69.0065 175.3955 -66.1097 170.8059 55.2079 175.7167 52.6323 -62.9657 54.0773 175.3952 -69.0068 175.715 -62.9672 52.6308 -66.1106 55.2073 170.8052 -58.134 -178.4675 57.8213 178.1496 57.8161 -65.8951 59.1952 -61.1382 175.1505 178.1486 -65.8948 57.816 -58.1345 57.8221 -178.4671 59.1958 175.1524 -61.1368 60.3028 -60.6119 179.4621 -176.4959 62.5894 -57.3365 -60.6752 178.4101 58.4842 179.4606 -60.6134 60.3015 58.482 178.408 -60.677 -57.3381 62.5879 -176.4971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 11325 NPrTT= 55030 LenC2= 10274 LenP2D= 32010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.61D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00266 0.00324 0.00342 0.00422 0.00426 0.00915 0.01190 0.01466 0.02210 0.03258 0.03337 0.03783 0.03820 0.04374 0.04760 0.04817 0.05196 0.05365 0.05394 0.05562 0.05649 0.05651 0.05847 0.06230 0.06977 0.07006 0.07141 0.07225 0.07277 0.07842 0.08667 0.08778 0.08819 0.09355 0.10589 0.11213 0.11244 0.11318 0.12009 0.12525 0.12615 0.13846 0.14260 0.15047 0.15640 0.15936 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16013 0.16129 0.16215 0.16412 0.16726 0.18362 0.19262 0.19718 0.20108 0.21977 0.23568 0.24073 0.25000 0.25545 0.27378 0.27442 0.27849 0.29098 0.29826 0.30723 0.31192 0.31748 0.32391 0.32459 0.32809 0.32909 0.32922 0.32948 0.33077 0.33149 0.33401 0.33512 0.33605 0.33815 0.33839 0.33890 0.34008 0.34069 0.34094 0.34138 0.34154 0.34461 0.36505 0.36989 0.39248 0.43644 0.45493 0.46047 0.92750 0.94378 0.99715 1.02638 RFO step: Lambda=-1.07275478D-06. 1 2 3 0.00212697 0.00000256 0.00000000 0.00000198 0.00000013 0.00000013 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 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 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.55243 3.07606 3.04878 3.57769 3.55224 3.07607 3.04879 3.57771 2.79688 2.79694 2.95365 2.95372 2.93436 2.93446 2.91748 2.09364 2.09243 2.91756 2.09244 2.09364 2.09360 2.08826 2.08827 2.09361 2.08728 2.08812 2.08837 2.08837 2.08813 2.08732 2.08099 2.07501 2.07690 2.07501 2.07689 2.08098 1.88493 1.92636 1.66141 2.07344 1.93687 1.93570 1.88498 1.92642 1.66130 2.07340 1.93683 1.93577 1.98639 1.98650 1.97215 1.93737 1.85271 1.85275 1.93724 1.91236 2.01581 1.89573 1.88402 1.90130 1.89959 1.86142 2.01576 1.88401 1.89586 1.89959 1.90126 1.86138 1.89453 1.91179 1.90099 1.90639 1.93341 1.91650 1.89450 1.90103 1.91179 1.93326 1.90661 1.91643 1.95233 1.95666 1.91824 1.88723 1.87049 1.87522 1.91823 1.95664 1.95236 1.87523 1.87049 1.88722 1.83295 1.84045 1.84418 1.98156 1.98168 1.96579 1.84047 1.84420 1.83296 1.96580 1.98152 1.98167 0.60742 -1.68550 2.59787 -1.15427 0.94370 3.02904 0.79243 2.89040 -1.30745 3.13686 -1.04835 1.03699 0.60924 -1.68372 2.59961 0.94412 3.02948 -1.15382 2.89082 -1.30700 0.79288 -1.04796 1.03740 3.13728 -2.55863 -0.47842 1.61796 -2.55923 1.61754 -0.47877 0.96696 -1.17433 3.09695 -1.11215 3.02975 1.01784 3.09417 0.95288 -1.05903 0.96680 3.09675 -1.17451 3.09420 -1.05903 0.95289 -1.11216 1.01779 3.02971 -0.98405 -3.06765 1.10238 -3.13348 1.06610 -1.04706 1.05660 -1.02700 -3.14016 -3.13466 -1.04831 1.06481 -0.98533 1.10103 -3.06904 1.05529 -3.14154 -1.02842 1.05939 -1.06397 3.13495 -3.08546 1.07436 -1.00991 -1.06225 3.09758 1.01330 3.13522 -1.06371 1.05965 1.01362 3.09788 -1.06195 -1.00953 1.07473 -3.08510 -0.00024 0.00015 0.00024 0.00007 -0.00025 0.00014 0.00024 0.00007 0.00011 0.00012 -0.00006 -0.00006 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00006 -0.00001 -0.00007 0.00001 0.00001 0.00002 0.00007 -0.00004 -0.00007 0.00000 0.00003 -0.00008 -0.00005 -0.00001 0.00006 -0.00003 -0.00003 0.00005 -0.00004 -0.00009 0.00000 0.00004 0.00006 0.00001 -0.00002 -0.00008 0.00004 0.00000 0.00001 0.00006 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00006 0.00001 -0.00006 0.00002 -0.00001 0.00007 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00004 -0.00004 0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00004 0.00004 0.00001 0.00005 0.00005 0.00002 -0.00003 -0.00003 -0.00006 -0.00005 -0.00002 -0.00006 0.00004 0.00001 0.00004 0.00005 0.00002 0.00005 -0.00003 -0.00006 -0.00003 0.00008 0.00002 0.00001 0.00007 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00000 -0.00002 -0.00007 -0.00002 -0.00004 -0.00005 -0.00003 0.00001 -0.00005 -0.00002 0.00001 -0.00008 -0.00006 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00104 0.00054 0.00065 -0.00077 -0.00103 0.00054 0.00065 -0.00077 0.00037 0.00037 0.00007 0.00007 0.00019 0.00021 -0.00016 -0.00003 0.00008 -0.00015 0.00008 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00006 0.00007 0.00002 0.00002 0.00007 0.00006 -0.00010 0.00007 -0.00002 0.00007 -0.00002 -0.00011 0.00007 0.00008 0.00068 -0.00059 0.00021 -0.00016 0.00008 0.00007 0.00069 -0.00058 0.00021 -0.00019 -0.00018 -0.00016 -0.00042 0.00003 0.00020 0.00019 0.00003 -0.00002 -0.00025 -0.00011 0.00011 0.00017 0.00018 -0.00009 -0.00023 0.00010 -0.00011 0.00019 0.00016 -0.00010 0.00006 0.00004 -0.00024 -0.00005 0.00036 -0.00016 0.00010 -0.00031 0.00005 0.00036 -0.00004 -0.00016 -0.00011 0.00005 -0.00008 0.00004 0.00005 0.00006 -0.00008 0.00005 -0.00010 0.00006 0.00005 0.00003 -0.00006 0.00045 0.00051 -0.00022 0.00002 -0.00054 0.00044 0.00049 -0.00004 -0.00054 -0.00021 0.00000 -0.00027 0.00038 0.00024 0.00053 0.00046 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0.00006 0.00005 0.00016 0.00040 -0.00001 -0.00005 0.00027 -0.00067 0.00040 -0.00004 0.00015 -0.00066 -0.00005 0.00029 0.00015 0.00064 0.00041 0.00238 0.00259 0.00201 0.00292 0.00313 0.00254 0.00158 0.00179 0.00120 -0.00004 0.00044 0.00021 0.00264 0.00206 0.00244 0.00317 0.00259 0.00297 0.00184 0.00126 0.00164 -0.00038 -0.00038 -0.00045 -0.00038 -0.00048 -0.00044 0.00220 0.00173 0.00201 0.00225 0.00178 0.00206 0.00233 0.00187 0.00214 0.00194 0.00182 0.00152 0.00210 0.00199 0.00169 0.00201 0.00189 0.00159 -0.00039 -0.00033 -0.00081 -0.00046 -0.00041 -0.00088 -0.00054 -0.00048 -0.00096 -0.00081 -0.00119 -0.00069 -0.00074 -0.00113 -0.00063 -0.00090 -0.00129 -0.00079 0.00079 0.00074 0.00077 0.00092 0.00086 0.00089 0.00088 0.00083 0.00086 0.00083 0.00079 0.00085 0.00085 0.00081 0.00087 0.00092 0.00088 0.00094 3.55109 3.07671 3.04959 3.57702 3.55087 3.07671 3.04960 3.57704 2.79742 2.79749 2.95359 2.95368 2.93439 2.93446 2.91730 2.09363 2.09248 2.91738 2.09250 2.09362 2.09362 2.08825 2.08826 2.09363 2.08734 2.08817 2.08840 2.08840 2.08818 2.08738 2.08103 2.07514 2.07688 2.07514 2.07688 2.08102 1.88517 1.92686 1.66205 2.07263 1.93682 1.93552 1.88523 1.92693 1.66190 2.07259 1.93679 1.93560 1.98628 1.98637 1.97221 1.93758 1.85253 1.85257 1.93742 1.91229 2.01559 1.89562 1.88412 1.90183 1.89950 1.86119 2.01558 1.88413 1.89574 1.89952 1.90175 1.86113 1.89441 1.91177 1.90055 1.90646 1.93376 1.91667 1.89431 1.90063 1.91177 1.93363 1.90667 1.91660 1.95214 1.95683 1.91825 1.88728 1.87056 1.87511 1.91824 1.95678 1.95221 1.87513 1.87055 1.88727 1.83311 1.84085 1.84418 1.98151 1.98194 1.96512 1.84088 1.84416 1.83310 1.96513 1.98147 1.98196 0.60756 -1.68487 2.59827 -1.15189 0.94629 3.03105 0.79535 2.89353 -1.30490 3.13845 -1.04656 1.03819 0.60920 -1.68328 2.59983 0.94676 3.03154 -1.15139 2.89400 -1.30442 0.79585 -1.04611 1.03866 3.13892 -2.55901 -0.47880 1.61751 -2.55961 1.61706 -0.47921 0.96915 -1.17260 3.09895 -1.10990 3.03153 1.01990 3.09650 0.95475 -1.05689 0.96874 3.09857 -1.17299 3.09630 -1.05705 0.95458 -1.11016 1.01967 3.03130 -0.98443 -3.06797 1.10157 -3.13395 1.06570 -1.04794 1.05607 -1.02748 -3.14111 -3.13547 -1.04950 1.06412 -0.98607 1.09990 -3.06967 1.05439 3.14036 -1.02921 1.06019 -1.06323 3.13572 -3.08455 1.07522 -1.00902 -1.06137 3.09840 1.01416 3.13605 -1.06292 1.06050 1.01447 3.09869 -1.06108 -1.00861 1.07561 -3.08416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000052 0.008197 0.002127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.554801e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 5 6 16 4 7 8 17 12 13 10 11 12 13 14 18 19 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.8799 1.6278 1.6133 1.8932 1.8798 1.6278 1.6133 1.8932 1.48 1.4801 1.563 1.563 1.5528 1.5529 1.5439 1.1079 1.1073 1.5439 1.1073 1.1079 1.1079 1.1051 1.1051 1.1079 1.1045 1.105 1.1051 1.1051 1.105 1.1046 1.1012 1.098 1.099 1.098 1.099 1.1012 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 A68 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 12 9 9 9 14 14 18 9 9 9 15 15 20 3 3 3 9 9 22 4 4 4 9 9 24 10 10 10 26 26 27 11 11 11 29 29 30 1 1 1 32 32 33 2 2 2 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 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 17 17 17 17 17 17 5 6 16 6 16 16 7 8 17 8 17 17 12 13 11 12 13 12 13 13 14 18 19 18 19 19 15 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 107.9983 110.3725 95.1921 118.7996 110.9746 110.9073 108.0016 110.3758 95.1853 118.7971 110.9723 110.9114 113.8119 113.818 112.996 111.0032 106.1527 106.1549 110.9957 109.5704 115.4971 108.6172 107.9466 108.9365 108.8383 106.6513 115.4946 107.946 108.6246 108.8382 108.9343 106.6493 108.5488 109.5377 108.9187 109.2279 110.7765 109.8071 108.5471 108.9208 109.5375 110.7675 109.2408 109.8031 111.86 112.1086 109.9069 108.1302 107.1711 107.4424 109.9064 112.1071 111.8617 107.4429 107.1712 108.13 105.0203 105.4502 105.664 113.5349 113.5417 112.6316 105.4514 105.6649 105.0207 112.6318 113.5329 113.5414 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 6 16 3 3 3 5 5 5 6 6 6 7 8 17 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 9 18 18 18 19 19 19 9 9 9 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 16 16 16 16 16 16 16 16 16 4 4 4 17 17 17 17 17 17 17 17 17 12 12 12 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 32 33 34 32 33 34 32 33 34 13 13 13 35 36 37 35 36 37 35 36 37 9 22 23 9 24 25 14 18 19 14 18 19 14 18 19 15 20 21 15 20 21 15 20 21 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 34.8024 -96.5722 148.8468 -66.1348 54.0703 173.5512 45.4029 165.608 -74.9111 179.7291 -60.0658 59.4151 34.9067 -96.4698 148.9467 54.0943 173.5764 -66.1093 165.632 -74.8859 45.4285 -60.0435 59.4386 179.7529 -146.5987 -27.4114 92.7021 -146.6333 92.6782 -27.4316 55.4025 -67.2844 177.442 -63.7214 173.5917 58.318 177.2826 54.5958 -60.6779 55.3937 177.4309 -67.2943 177.2845 -60.6782 54.5966 -63.7223 58.315 173.5898 -56.3817 -175.7633 63.1616 -179.5354 61.0831 -59.992 60.5388 -58.8427 -179.9178 -179.603 -60.0636 61.0092 -56.4552 63.0842 -175.8431 60.4636 180.003 -58.9243 60.6988 -60.9607 179.6193 -176.7841 61.5564 -57.8635 -60.8624 177.478 58.0581 179.635 -60.9459 60.7135 58.0762 177.4953 -60.8452 -57.8417 61.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 0 268.22269999999986 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:37SSOOO1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s9;s4s9;s10;s11;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199871 0.000000 1.688499 4.074148 0.000000 4.074059 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1.828220 0.000000 5.167006 2.428538 5.344011 2.801798 3.789773 6.533538 3.769760 3.070032 5.001468 6.480739 5.074292 4.834117 4.261786 7.590007 5.859638 5.801890 1.098050 6.811475 6.683996 4.172003 5.826660 3.892022 5.681063 4.829113 4.626798 7.613157 7.724296 8.559956 6.206253 6.832207 5.475640 5.125930 6.689068 6.204767 0.000000 5.059225 2.432269 5.665586 3.759098 3.742300 6.450294 3.206036 3.069072 5.955560 7.279237 6.418194 5.625333 5.006182 8.496442 7.263589 5.202647 1.099045 7.651156 7.210950 5.665930 7.186997 4.778248 6.559600 5.630414 4.972034 8.451748 8.832620 9.378195 7.770227 8.130260 6.811273 4.472883 6.204889 5.356213 1.828221 0.000000 3.497541 2.424395 4.118727 2.922103 2.058656 4.840412 2.965962 3.767690 4.624252 5.994534 5.134805 3.990348 4.057649 7.038813 6.253739 4.167071 1.101209 6.561466 5.962652 4.430769 5.741724 3.076775 4.838105 4.934217 4.071108 6.856078 7.384623 7.971715 6.790562 7.077195 6.051650 3.671068 5.126635 4.473176 1.839557 1.840478 0.000000 0.3622547 0.3393203 0.2072327 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= 221 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 55030 LenC2= 10127 LenP2D= 31189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.89D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 220 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1599.84249891221 -1599.91305774412 -0.070558831910 -1600.50069593796 -0.587638193839 -1597.83222227808 2.668473659876 -1600.51979849408 -2.687576215998 -1600.76681173363 -0.247013239552 -1600.79038181400 -0.023570080372 -1600.80065374406 -0.010271930057 -1600.80071462539 -0.000060881331 -1600.80072145803 -0.000006832638 -1600.80085182116 -0.000130363128 -1600.80085244215 -0.000000620988 -1600.80085232292 0.000000119231 -1600.80085264850 -0.000000325587 -1600.80085267916 -0.000000030654 -1600.80085268006 -0.000000000908 -1600.80085268050 -0.000000000435 -1600.80085268054 -0.000000000037 -1600.80085268057 -0.000000000034 -1600.80085268 19 1.598048174322e+03 -7.432407314111e+03 2.404650307833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48190772e-04 3.10062343e-01 -6.46564158e-04 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 16 16 8 8 8 8 8 8 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 1 1 -0.038956839 0.025020900 -0.096192594 0.038906049 0.025506943 0.096084808 -0.005635824 0.037101664 -0.037035720 0.005561068 0.037239104 0.036897211 -0.122242134 -0.060100820 0.111160503 0.188711098 -0.000347824 0.058329258 0.122359300 -0.060261368 -0.110925014 -0.188709872 -0.001012529 -0.058324577 0.000030252 -0.005421027 0.000022903 0.000607514 -0.003929954 -0.008389079 -0.000602782 -0.003882073 0.008405018 -0.006675665 0.013494711 0.007997620 0.006637888 0.013468208 -0.008044495 0.003622585 0.003480687 0.000636035 -0.003649168 0.003477595 -0.000658064 -0.023931253 -0.036913171 -0.084261679 0.024019268 -0.036512069 0.084413327 -0.000985563 -0.000008832 0.000155623 -0.002318567 0.001550002 0.001546114 0.002313429 0.001551304 -0.001556163 0.000993990 -0.000007838 -0.000152711 0.000237547 0.002014478 -0.000290980 -0.004855036 0.002784035 0.003213967 0.004838332 0.002782850 -0.003234022 -0.000248186 0.002011859 0.000274185 0.003989483 -0.001729491 0.002663643 -0.002732163 0.004111732 0.003146029 0.002553448 0.002674021 -0.004083160 -0.002560046 0.002684802 0.004071839 0.002720523 0.004108891 -0.003158011 -0.003967268 -0.001757992 -0.002659037 0.008377537 0.006833992 0.013734127 0.005535398 0.006405595 0.008166584 0.005407196 0.000264759 0.011752974 -0.005551256 0.006357773 -0.008191641 -0.005408264 0.000203650 -0.011753884 -0.008392017 0.006755430 -0.013760935 0.188711098 0.041222628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.95796778762 -1600.95798255682 -0.000014769203 -1600.95796263759 0.000019919235 -1600.95798421719 -0.000021579596 -1600.95798523640 -0.000001019218 -1600.95798526057 -0.000000024163 -1600.95798526906 -0.000000008492 -1600.95798526967 -0.000000000613 -1600.95798526972 -0.000000000049 -1600.95798527 9 1.595064734860e+03 -7.235671288040e+03 2.309017631839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.320086 -88.320035 -18.809499 -18.809458 -18.792047 -18.792016 -18.789622 -18.789584 -9.959954 -9.959895 -9.956055 -9.956006 -9.935132 -9.903571 -9.903552 -9.891102 -9.891082 -7.910821 -7.910772 -5.930649 -5.930600 -5.929392 -5.929342 -5.927799 -5.927749 -1.005777 -1.004243 -0.929598 -0.922668 -0.904771 -0.903796 -0.764501 -0.736790 -0.729743 -0.682380 -0.664029 -0.635795 -0.606940 -0.593332 -0.562447 -0.557364 -0.487522 -0.484669 -0.483718 -0.463512 -0.453664 -0.444355 -0.443837 -0.437863 -0.434313 -0.413566 -0.411201 -0.410180 -0.405236 -0.388900 -0.381118 -0.368900 -0.367888 -0.364671 -0.349289 -0.340430 -0.326519 -0.324063 -0.316760 -0.302242 -0.293177 -0.283703 -0.279445 -0.275183 -0.272555 -0.268355 -0.267125 -0.265644 -0.260036 -0.259776 -0.247026 -0.244316 -0.129919 -0.127852 -0.070451 -0.067124 -0.020621 -0.019856 0.002766 0.008581 0.048025 0.060495 0.080430 0.093658 0.095451 0.099999 0.100071 0.115972 0.119368 0.133841 0.134162 0.139987 0.141928 0.142670 0.148655 0.156868 0.158954 0.160345 0.163071 0.168976 0.169128 0.187964 0.188491 0.195917 0.202957 0.218354 0.218432 0.229072 0.237423 0.238614 0.242556 0.246474 0.250376 0.253946 0.272159 0.276221 0.293860 0.313713 0.322519 0.323522 0.355163 0.360978 0.374465 0.376700 0.387273 0.388688 0.401431 0.430320 0.438430 0.450005 0.464257 0.480517 0.490460 0.522043 0.524477 0.551050 0.556852 0.574410 0.575173 0.582209 0.603064 0.617778 0.633586 0.641619 0.651146 0.665114 0.673522 0.685582 0.707721 0.724284 0.748637 0.759547 0.771702 0.775526 0.803447 0.848202 0.852392 0.852516 0.867297 0.877884 0.911683 0.928485 0.936130 0.949934 0.964618 0.992212 1.008798 1.013938 1.033098 1.042118 1.050483 1.050550 1.054535 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1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74109 1.22730 0.97811 1.00532 1.17360 0.51426 1.79605 1.79628 1.79713 0.20823 0.21037 0.20911 0.69691 0.67385 0.70090 0.26440 0.52220 0.41279 0.74109 1.22730 0.97811 1.00532 1.17361 0.51423 1.79605 1.79626 1.79714 0.20823 0.21037 0.20910 0.69694 0.67365 0.70105 0.26422 0.52207 0.41310 1.13267 0.85908 0.96159 0.96850 1.25797 0.96151 1.09140 0.46003 0.32398 0.40977 1.13267 0.85908 0.96158 0.96851 1.25882 0.96043 1.09165 0.46059 0.32377 0.40944 1.13283 0.85897 0.97344 1.02346 1.02234 1.14202 1.10682 0.39466 0.48212 0.43548 1.13289 0.85885 0.98467 1.01675 0.84801 1.18332 1.22195 0.29281 0.47907 0.47942 1.13283 0.85897 0.97344 1.02343 1.02186 1.14164 1.10771 0.39442 0.48186 0.43600 1.13289 0.85885 0.98468 1.01675 0.84818 1.18314 1.22196 0.29289 0.47894 0.47946 1.17442 0.81395 0.72931 0.49992 0.84175 0.85422 0.86239 -0.04740 -0.04267 -0.05099 1.17429 0.81421 0.72062 0.65607 0.89157 0.88736 0.87870 0.12375 0.11171 0.15851 1.17429 0.81421 0.72063 0.65607 0.89137 0.88737 0.87886 0.12355 0.11178 0.15867 1.17442 0.81404 0.74098 0.67583 0.88691 0.85804 0.83848 0.15069 0.12581 0.09888 1.17442 0.81404 0.74099 0.67579 0.88762 0.85815 0.83761 0.15128 0.12561 0.09845 1.17423 0.81436 0.72246 0.70210 0.89614 0.89532 0.91682 0.19024 0.19492 0.22270 1.17423 0.81436 0.72245 0.70210 0.89600 0.89556 0.91670 0.19001 0.19539 0.22247 1.17431 0.81415 0.73894 0.83038 1.01330 0.91790 0.75869 0.22186 0.18513 0.10293 1.17431 0.81415 0.73895 0.83029 1.01321 0.91886 0.75781 0.22183 0.18551 0.10255 0.51430 0.28140 0.51177 0.26226 0.51177 0.26229 0.51430 0.28137 0.50612 0.23298 0.51536 0.25988 0.51536 0.25985 0.50614 0.23307 0.51213 0.25485 0.51240 0.26464 0.51011 0.26790 0.51011 0.26788 0.51240 0.26462 0.51212 0.25493 0.48887 0.15856 0.49995 0.21483 0.50076 0.22148 0.49995 0.21482 0.50076 0.22147 0.48889 0.15863 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 S S O O O O O O 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 H H 1.072108 1.072142 -0.426491 -0.426539 -0.572140 -0.497750 -0.572161 -0.497736 0.365092 -0.416786 -0.416789 -0.364079 -0.363954 -0.729295 -0.729286 -0.757586 -0.757463 0.204304 0.225966 0.225941 0.204336 0.260891 0.224755 0.224786 0.260783 0.233028 0.222962 0.221997 0.222009 0.222985 0.232951 0.352572 0.285211 0.277756 0.285231 0.277768 0.352479 0.00000 -2.74779244e-03 4.47977592e-01 -7.65611760e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0070 1.1386 -0.0019 1.1387 -141.4086 -106.7842 -120.4940 -0.0706 -17.5074 -0.0489 -18.5130 16.1114 2.4016 -0.0706 -17.5074 -0.0489 1.4934 44.4056 -0.9736 0.6302 44.9078 -0.3336 0.1956 35.4615 -0.0392 45.5228 -3448.5460 -3397.9411 -735.6481 -1.2632 -245.5264 -0.6245 2.1507 -98.8631 3.0505 -1055.6975 -607.7723 -721.6089 0.6238 -126.8539 0.4884 0 -1600.9579853 8.668E-9 1.014E-4 -13.7639626,11.9784264,1.7855362,-0.0525024,-13.0163299,-0.0363339 C01 [X(C9H20O6S2)] -0.0027478 0.4479776 -0.0007656 @ -0.000211725 0.000391575 -0.000278789 0.000206299 0.000402033 0.000274132 0.000102305 -0.000302026 -0.000007756 -0.000097697 -0.000311201 0.000014842 -0.000054797 -0.000074021 0.000125196 0.000218341 -0.000061492 0.000104799 0.000041840 -0.000074641 -0.000123568 -0.000217635 -0.000063558 -0.000103090 0.000002056 0.000125678 0.000001257 -0.000007495 0.000027447 0.000019734 0.000003186 0.000029615 -0.000026521 -0.000083182 0.000101769 0.000173332 0.000080474 0.000109835 -0.000177792 -0.000033557 -0.000072990 -0.000004345 0.000034825 -0.000072381 0.000006534 -0.000100266 -0.000083794 0.000002165 0.000114153 -0.000079133 -0.000000564 -0.000026352 -0.000031619 -0.000007763 -0.000007339 0.000000841 -0.000030172 0.000007929 0.000000695 0.000032305 0.000025766 -0.000031770 0.000008184 -0.000006029 -0.000005935 -0.000005260 0.000052264 -0.000015682 -0.000036476 -0.000053457 -0.000016126 0.000035927 0.000007018 -0.000003161 0.000004760 0.000009903 -0.000030224 0.000000958 0.000001781 0.000024169 0.000007330 -0.000012335 0.000017079 -0.000019707 0.000011798 0.000016445 0.000019889 -0.000000468 0.000022922 -0.000007259 -0.000010711 -0.000028064 -0.000000383 -0.000010757 0.000049889 -0.000018926 0.000036780 -0.000024936 -0.000057522 0.000040721 0.000018603 -0.000024135 -0.000035352 -0.000025296 0.000057508 -0.000040132 0.000018334 0.000022666 0.000011849 0.000051121 0.000018507 268.22269999999986 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:37SSOOO1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s9;s4s9;s10;s11;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000282193 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H20O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.22269999999986 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:37SSOOO1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s9;s4s9;s10;s11;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5532.inp" -scrdir="/scratch/" chk=000282193-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 000282193 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 32 32 16 16 16 16 16 16 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 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 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 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 (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| 0.000362 0.000110 0.055404 0.018654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.899258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.6308898165 226 512 226 77 77 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 37 37 37 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 0 268.22269999999986 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:37SSOOO1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s9;s4s9;s10;s11;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.484638 0.000000 1.879867 4.296471 0.000000 4.295278 1.879765 3.502136 0.000000 1.627783 3.743071 2.841584 3.723771 0.000000 1.613347 6.084580 2.872004 5.766264 2.789780 0.000000 3.742917 1.627784 3.725355 2.841559 3.493476 5.327945 0.000000 6.084498 1.613349 5.766964 2.871978 5.328325 7.690061 2.789747 0.000000 4.101407 4.101634 2.462495 2.462540 4.304976 5.155870 4.305670 5.155316 0.000000 4.789214 5.238551 2.916680 3.805275 5.420810 5.628398 5.113600 6.181765 1.563004 0.000000 5.238692 4.789824 3.805281 2.917329 5.113264 6.182818 5.421737 5.628236 1.563044 2.606707 0.000000 2.823303 4.265681 1.480043 2.925102 3.109703 3.718272 4.257827 5.644176 1.552797 2.567870 2.490961 0.000000 4.265593 2.823337 2.925903 1.480078 4.257350 5.644605 3.110540 3.717386 1.552851 2.490936 2.567831 2.537302 0.000000 5.431323 6.626134 3.635028 5.079760 6.190891 5.878826 6.502973 7.639340 2.627542 1.543862 3.128996 3.163224 3.923293 0.000000 6.626170 5.431955 5.079731 3.636214 6.502695 7.640244 6.191834 5.878561 2.627575 3.128901 1.543904 3.923319 3.163129 3.651914 0.000000 1.893233 4.447162 2.786105 4.830261 2.905216 2.892614 3.122044 5.873953 4.935003 5.335974 6.319845 4.095603 4.623642 6.233133 7.491108 0.000000 4.448474 1.893245 4.832389 2.785887 3.123542 5.875398 2.905186 2.892697 4.935963 6.320515 5.337306 4.624670 4.096057 7.492057 6.234332 4.864434 0.000000 5.728624 5.436256 3.884531 4.032178 6.258190 6.673544 5.424842 6.111292 2.185427 1.107909 2.897112 3.513656 2.651213 2.172816 2.843964 6.089630 6.720258 0.000000 4.336444 5.166199 2.511239 4.060997 5.213076 5.169257 4.700326 6.187521 2.176133 1.107265 3.540120 2.768085 2.693184 2.171063 4.153752 4.576235 6.342248 1.776666 0.000000 5.166662 4.337237 4.061383 2.511852 4.700301 6.188863 5.214106 5.169398 2.176165 3.540108 1.107271 2.693226 2.767978 4.153877 2.171104 6.341856 4.577733 3.859725 4.338436 0.000000 5.436512 5.729244 4.031977 3.884971 5.424515 6.112610 6.259113 6.673438 2.185558 2.897312 1.107908 2.651385 3.513711 2.844309 2.172822 6.719852 6.091104 3.363060 3.859970 1.776646 0.000000 2.769378 3.775830 2.124777 2.536764 2.450203 3.798792 4.030865 5.197258 2.184420 3.522460 2.713656 1.107888 2.755751 4.185962 4.186770 4.194862 3.752045 4.342049 3.758744 2.441623 2.981034 0.000000 3.311516 5.344983 2.114769 3.928158 3.730779 3.742000 5.337220 6.711820 2.202202 2.847872 2.726319 1.105059 3.508224 2.858091 4.175643 4.781707 5.549180 3.870675 3.168649 3.053494 2.412369 1.810602 0.000000 5.345101 3.311363 3.929182 2.114831 5.336706 6.712460 3.731989 3.740616 2.202140 2.726781 2.847032 3.508149 1.105065 4.175902 2.857049 5.548610 4.781516 2.412743 3.054287 3.167467 3.870058 3.774213 4.369292 0.000000 3.776751 2.769597 2.538650 2.124809 4.031628 5.198451 2.451398 3.797737 2.184638 2.713179 3.522608 2.756646 1.107892 4.186447 4.185559 3.751728 4.196014 2.980047 2.441087 3.759134 4.342405 3.083702 3.775326 1.810565 0.000000 4.867185 6.802246 3.247240 5.324322 5.733366 5.065007 6.581928 7.988801 2.920910 2.207577 3.498532 2.872118 4.319460 1.104540 4.365636 5.853815 7.456171 3.106752 2.539947 4.371659 3.023054 3.904729 2.280699 4.808308 4.476588 0.000000 6.146784 7.012717 4.402843 5.302414 6.701550 6.599763 7.124079 7.932295 2.926873 2.211022 2.835674 3.597078 4.295500 1.104987 3.132622 7.109676 7.781598 2.550162 3.107988 3.888045 2.339823 4.468406 3.183288 4.429696 4.797646 1.789020 0.000000 6.148863 7.403422 4.356819 5.957809 7.067511 6.510670 7.140382 8.351320 3.567245 2.183268 4.140930 4.143877 4.673755 1.105118 4.426104 6.737014 8.408772 2.493271 2.492696 5.197544 3.893451 5.205749 3.861784 4.790644 4.796143 1.778210 1.781670 0.000000 7.403665 6.149831 5.957803 4.358229 7.140357 8.352469 7.068667 6.510867 3.567284 4.140784 2.183297 4.673807 4.143856 4.426003 1.105118 8.408042 6.738578 3.893055 5.197394 2.492846 2.493124 4.796762 4.790160 3.860675 5.205522 5.066257 3.700266 5.202837 0.000000 7.012389 6.147063 5.301949 4.403754 7.123489 7.932861 6.702147 6.599065 2.926757 2.835412 2.211042 4.295423 3.596819 3.132516 1.104989 7.780260 7.110629 2.339318 3.887722 3.108018 2.550279 4.797862 4.429680 3.182481 4.467560 4.028413 2.552307 3.700291 1.781677 0.000000 6.802362 4.867835 5.324671 3.248706 6.581756 7.989662 5.734421 5.064683 2.921074 3.498591 2.207650 4.319549 2.872116 4.365749 1.104561 7.455228 5.854759 3.022879 4.371660 2.539913 3.106786 4.476612 4.808135 2.279588 3.904272 5.125464 4.028599 5.066464 1.778227 1.789037 0.000000 2.424381 3.495836 2.922593 4.116247 2.965823 3.767627 2.056931 4.838660 4.622999 5.133320 5.993459 4.056861 3.988992 6.252396 7.037485 1.101213 4.166534 5.740078 4.429235 5.961776 6.560636 4.069317 4.933963 4.837244 3.076153 6.050550 7.076012 6.788967 7.970580 7.382962 6.854764 0.000000 2.428510 5.165674 2.801761 5.341994 3.769724 3.070090 3.788422 6.531808 5.000457 5.072822 6.479983 4.261453 4.833047 5.858302 7.588877 1.098049 5.801947 5.825020 4.170348 6.683540 6.811028 4.625863 4.829703 5.680553 3.891437 5.474676 6.831081 6.204484 8.559011 7.722738 7.612037 1.839581 0.000000 2.432247 5.057774 3.759269 5.663424 3.206271 3.068777 3.740374 6.448851 5.954697 6.416922 7.278727 5.005814 5.624325 7.262478 8.495643 1.099048 5.202488 7.185553 5.664443 7.210741 7.650935 4.971042 5.630632 6.558974 4.777940 6.810424 8.129446 7.768693 9.377663 8.831410 8.450904 1.840487 1.828220 0.000000 5.167006 2.428539 5.344011 2.801798 3.789773 6.533539 3.769761 3.070032 5.001468 6.480739 5.074292 4.834117 4.261786 7.590007 5.859638 5.801891 1.098050 6.811475 6.683996 4.172003 5.826661 3.892022 5.681063 4.829113 4.626799 7.613157 7.724296 8.559956 6.206252 6.832207 5.475641 5.125930 6.689068 6.204767 0.000000 5.059225 2.432270 5.665586 3.759098 3.742300 6.450295 3.206037 3.069072 5.955560 7.279238 6.418194 5.625333 5.006182 8.496442 7.263589 5.202647 1.099045 7.651156 7.210951 5.665930 7.186997 4.778248 6.559600 5.630414 4.972035 8.451748 8.832620 9.378195 7.770227 8.130260 6.811273 4.472883 6.204890 5.356213 1.828221 0.000000 3.497541 2.424395 4.118727 2.922103 2.058656 4.840413 2.965962 3.767690 4.624252 5.994534 5.134805 3.990348 4.057649 7.038813 6.253739 4.167071 1.101208 6.561466 5.962652 4.430769 5.741724 3.076775 4.838106 4.934216 4.071108 6.856078 7.384623 7.971715 6.790561 7.077195 6.051651 3.671068 5.126635 4.473176 1.839556 1.840478 0.000000 C9H20O6S2 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 0 268.22269999999986 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:37SSOOO1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s9;s4s9;s10;s11;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3622547 0.3393203 0.2072327 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= 11325 NPrTT= 55030 LenC2= 10127 LenP2D= 31189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.89D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1599.90243222959 -1600.22089210538 -0.318459875793 -1599.03733666755 1.183555437828 -1599.59065338733 -0.553316719782 -1600.80556901412 -1.214915626786 -1599.77239160706 1.033177407063 -1600.68402657894 -0.911634971879 -1600.78290314126 -0.098876562325 -1600.95436038792 -0.171457246656 -1600.95741700108 -0.003056613166 -1600.95760134831 -0.000184347224 -1600.95760621854 -0.000004870232 -1600.95802899264 -0.000422774105 -1600.95800897292 0.000020019723 -1600.95803074241 -0.000021769495 -1600.95803090115 -0.000000158740 -1600.95803113950 -0.000000238346 -1600.95803117917 -0.000000039669 -1600.95803118030 -0.000000001130 -1600.95803118086 -0.000000000557 -1600.95803118112 -0.000000000268 -1600.95803118109 0.000000000039 -1600.95803118 22 1.595064424451e+03 -7.235670947272e+03 2.309017601824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859046. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.12D+02 6.77D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 4.93D+02 4.27D+00. 111 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.91D+00 1.61D-01. 111 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 6.92D-04 2.60D-03. 62 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 5.15D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.87D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 7.40D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 518 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.209 0.012 188.932 0.001 -5.724 141.119 353.140 0.030 420.507 0.001 -12.409 308.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2896.600S 2018-04-25T05:18:06.000+02:00 -88.32008 -88.32003 -18.80949 -18.80945 -18.79204 -18.79201 -18.78961 -18.78957 -9.95995 -9.95989 -9.95607 -9.95602 -9.93516 -9.90360 -9.90358 -9.89111 -9.89109 -7.91082 -7.91077 -5.93065 -5.93060 -5.92939 -5.92934 -5.92780 -5.92775 -1.00577 -1.00424 -0.92960 -0.92267 -0.90477 -0.90379 -0.76451 -0.73679 -0.72974 -0.68238 -0.66403 -0.63580 -0.60694 -0.59333 -0.56245 -0.55737 -0.48753 -0.48467 -0.48371 -0.46351 -0.45366 -0.44436 -0.44384 -0.43787 -0.43431 -0.41358 -0.41120 -0.41018 -0.40524 -0.38890 -0.38112 -0.36890 -0.36789 -0.36467 -0.34929 -0.34043 -0.32652 -0.32406 -0.31676 -0.30224 -0.29318 -0.28370 -0.27943 -0.27518 -0.27256 -0.26835 -0.26712 -0.26564 -0.26003 -0.25977 -0.24702 -0.24431 -0.12992 -0.12785 -0.07045 -0.06712 -0.02062 -0.01986 0.00277 0.00861 0.04803 0.06050 0.08042 0.09365 0.09545 0.10000 0.10006 0.11598 0.11937 0.13384 0.13417 0.13998 0.14193 0.14265 0.14865 0.15687 0.15895 0.16033 0.16307 0.16894 0.16912 0.18795 0.18848 0.19589 0.20298 0.21834 0.21844 0.22908 0.23742 0.23861 0.24256 0.24648 0.25038 0.25396 0.27216 0.27621 0.29387 0.31371 0.32246 0.32350 0.35517 0.36095 0.37445 0.37671 0.38723 0.38869 0.40142 0.43032 0.43847 0.45001 0.46425 0.48051 0.49048 0.52203 0.52449 0.55103 0.55677 0.57442 0.57515 0.58216 0.60304 0.61777 0.63358 0.64162 0.65114 0.66512 0.67351 0.68557 0.70772 0.72426 0.74864 0.75952 0.77170 0.77553 0.80346 0.84822 0.85238 0.85251 0.86728 0.87789 0.91169 0.92849 0.93613 0.94992 0.96461 0.99218 1.00880 1.01392 1.03309 1.04212 1.05049 1.05056 1.05453 1.07367 1.08220 1.08828 1.09116 1.12695 1.14099 1.15707 1.17812 1.18615 1.21281 1.21892 1.21958 1.27606 1.31344 1.31421 1.37153 1.38105 1.39851 1.40714 1.45238 1.47221 1.68562 1.71265 5.01751 5.01938 5.04797 5.05811 5.09376 5.11432 7.20079 7.22543 22.44539 22.51636 22.51759 22.57460 22.59841 22.60460 22.65187 22.66701 22.67103 41.37693 41.38272 41.39524 41.40218 41.47908 41.49510 191.41612 191.44401 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 S S O O O O O O 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 H H 1.072241 1.072260 -0.426499 -0.426541 -0.572207 -0.497773 -0.572225 -0.497757 0.364573 -0.416907 -0.416933 -0.363966 -0.363813 -0.729190 -0.729175 -0.757588 -0.757462 0.204372 0.226010 0.225992 0.204407 0.260832 0.224824 0.224856 0.260714 0.233036 0.222978 0.221989 0.222001 0.223002 0.232960 0.352578 0.285197 0.277750 0.285216 0.277761 0.352487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O O O O O O C C C C C C C C C 1.072241 1.072260 -0.426499 -0.426541 -0.572207 -0.497773 -0.572225 -0.497757 0.364573 0.013475 0.013466 0.121691 0.121756 -0.051187 -0.051211 0.157938 0.158001 0.00000 -4.48061823e-01 -2.30071099e-03 2.82216232e-04 1.99209369e+02 1.18831787e-02 1.88932061e+02 1.04810760e-03 -5.72421270e+00 1.41119158e+02 -0.0028 -0.0028 0.0014 4.7286 7.6292 10.9971 43.2728 60.7499 66.4879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9955 60.1433 66.4684 66.5747 74.8837 81.1856 97.1031 98.5637 110.8091 138.3487 146.4919 176.7870 190.3241 192.8930 209.3518 223.9223 227.1130 230.2220 235.2060 252.0858 272.1666 280.9982 295.6537 316.2888 321.7337 335.6408 340.9565 356.0539 364.5586 402.2888 409.7052 481.5816 486.1789 559.1102 573.3126 595.0647 601.5797 735.8666 755.7561 799.4657 831.8523 833.2112 868.4914 896.0317 915.1339 919.3388 921.5974 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