Gaussian 09 GINC-KIMIK2033 CBGUSER 000240625 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.23459999999983 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,8,9,10,7,3,4,5,6,1,2/E:(3,4)(5,6)(7,8)(11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2s8;s7;s7;s10;s10;s12;s13;s14s15;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14148.inp" -scrdir="/scratch/" chk=000240625.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 000240625 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 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 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 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 3 4 7 8 5 6 7 9 10 11 9 17 18 19 20 12 13 21 22 23 14 24 15 25 16 26 16 27 28 1.4448 1.4409 1.7996 1.7853 1.4429 1.4425 1.7962 1.7811 1.5022 1.5263 1.5111 1.112 1.1146 1.1122 1.1101 1.4043 1.4085 1.1043 1.0996 1.104 1.3986 1.0886 1.396 1.0947 1.3963 1.0891 1.3984 1.0899 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 10 1 1 1 9 9 17 2 2 2 8 8 19 7 7 12 7 7 7 21 21 22 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 8 7 8 8 6 7 9 7 9 9 2 10 11 10 11 11 9 17 18 17 18 18 8 19 20 19 20 20 12 13 13 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 119.1491 109.5541 108.3837 111.9081 107.1375 98.6254 119.6539 110.7265 107.6678 110.8172 108.8891 96.5103 109.419 110.8516 106.3235 110.2346 106.0912 113.7063 111.4407 110.5696 110.4534 110.4354 110.7291 102.9082 108.9354 111.0654 111.9408 110.3529 111.6652 102.7943 121.6542 119.6735 118.672 111.8354 113.5215 111.6488 106.802 107.1052 105.4777 120.5679 121.0568 118.3753 120.5231 120.956 118.5208 120.3792 119.5808 120.04 120.3972 119.49 120.1128 119.4603 120.3235 120.2162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 1 1 2 2 11 11 1 1 1 2 2 2 10 10 10 1 1 1 17 17 17 18 18 18 7 7 13 13 7 7 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 10 11 2 10 11 2 10 11 9 17 18 9 17 18 9 17 18 1 10 11 1 10 11 1 10 11 8 19 20 8 19 20 8 19 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -123.4906 114.7264 -9.3188 102.0848 -19.6982 -143.7434 -10.3875 -132.1706 103.7843 98.358 -24.8738 -138.1158 -131.8796 104.8886 -8.3534 -15.6675 -138.8993 107.8587 -83.8427 38.3108 161.8357 140.9378 -96.9087 26.6161 27.8598 150.0133 -86.4618 75.2177 -46.5296 -160.7972 -153.6506 84.6022 -29.6654 -38.9989 -160.7462 84.9863 -120.3851 59.7978 118.3109 -61.5061 -0.6675 179.5154 -175.1521 -54.2195 64.8515 -58.7257 62.2069 -178.7221 62.5937 -176.4738 -57.4027 36.4744 158.6533 -87.6738 159.7826 -78.0384 35.6345 -86.895 35.284 148.9568 -179.9318 0.0122 -0.1129 179.8311 179.9654 0.0401 0.1429 -179.7824 0.0086 -179.9806 -179.9369 0.0739 -0.0687 179.8823 179.8584 -0.1906 0.0678 -179.9193 -179.9431 0.0698 -0.0378 179.9493 -179.9885 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7666 LenP2D= 24862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.53D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00270 0.00671 0.00934 0.01824 0.02047 0.02072 0.02101 0.02108 0.02120 0.02125 0.02128 0.02147 0.02782 0.02844 0.03244 0.04061 0.04913 0.05535 0.05638 0.05671 0.05978 0.06380 0.06667 0.07359 0.07726 0.08064 0.08614 0.09083 0.09692 0.10014 0.10171 0.11077 0.12472 0.12844 0.14643 0.15904 0.15997 0.16000 0.16003 0.16043 0.16083 0.16162 0.16353 0.17302 0.18642 0.20508 0.22005 0.22026 0.23548 0.25117 0.27148 0.29854 0.30386 0.32191 0.32370 0.32387 0.32478 0.32682 0.32999 0.33274 0.33318 0.33837 0.34567 0.34826 0.34933 0.35020 0.35881 0.41557 0.41882 0.44195 0.45637 0.45847 0.46206 0.47677 0.98692 0.99204 0.99970 RFO step: Lambda=-8.24250270D-07. 1 2 3 0.00156012 0.00000181 0.00000000 0.00001073 0.00001064 0.00001064 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.10150 3.07726 3.96854 3.71410 3.08949 3.08508 3.99611 3.71048 2.78138 2.84483 2.85419 2.08138 2.07930 2.08082 2.07965 2.69880 2.69392 2.09123 2.08947 2.08598 2.65940 2.06763 2.65937 2.06410 2.67393 2.06937 2.67093 2.06842 2.06998 2.11963 1.84333 1.81438 1.97498 1.90281 1.77150 2.12310 1.91064 1.83810 1.90228 1.90560 1.74587 1.70664 1.94989 1.85610 1.90747 1.83396 2.15435 1.86782 1.78338 1.85229 1.98466 1.99635 1.95832 1.85995 1.79629 1.84467 1.98574 1.99830 1.95777 2.08154 2.12941 2.07162 1.92436 1.94065 1.93060 1.88964 1.91509 1.86208 2.10381 2.09536 2.08395 2.10202 2.10312 2.07804 2.09723 2.08906 2.09689 2.10075 2.08690 2.09553 2.09089 2.09605 2.09624 -1.74722 2.53903 0.14267 2.17751 0.18058 -2.21578 0.14130 -1.85563 2.03120 1.20776 -0.88239 -2.93666 -2.79138 1.40166 -0.65261 -0.70315 -2.79330 1.43561 -1.63062 0.39976 2.74438 2.29199 -1.96081 0.38381 0.29460 2.32498 -1.61359 1.16880 -0.92533 -2.98159 -2.80773 1.38133 -0.67494 -0.81288 -2.90700 1.31992 -2.38124 0.79831 2.03286 -1.07077 -0.13396 3.04559 -2.57197 -0.47589 1.58978 -0.77403 1.32204 -2.89547 1.42517 -2.76194 -0.69626 0.97193 2.93897 -1.06074 2.92759 -1.38855 0.89492 -1.07425 0.89278 -3.10692 -3.11251 0.01703 -0.00761 3.12193 3.11486 -0.02967 0.01102 -3.13351 -0.00035 3.13997 -3.12997 0.01035 -0.00649 3.13712 3.13799 -0.00158 0.00505 -3.13958 -3.13526 0.00329 -0.00164 -3.14019 3.13792 -0.00063 -0.00017 0.00019 -0.00028 0.00023 0.00002 0.00010 0.00025 0.00004 0.00007 0.00010 -0.00011 -0.00001 0.00003 0.00001 0.00000 -0.00011 0.00003 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00005 0.00005 0.00003 0.00000 0.00003 -0.00006 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00006 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00005 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00015 0.00000 -0.00066 0.00113 -0.00015 -0.00001 0.00230 0.00045 0.00011 0.00038 -0.00015 0.00005 0.00006 0.00008 0.00001 -0.00017 -0.00001 0.00002 0.00000 -0.00005 0.00007 0.00000 0.00010 -0.00006 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00035 0.00023 0.00053 -0.00002 -0.00038 0.00011 -0.00033 0.00024 0.00032 0.00016 0.00001 -0.00045 0.00046 0.00012 0.00026 -0.00022 -0.00046 -0.00012 0.00125 0.00011 -0.00117 -0.00029 0.00020 -0.00010 0.00071 0.00018 -0.00052 -0.00043 0.00040 -0.00030 0.00029 -0.00043 0.00012 -0.00015 -0.00005 -0.00008 0.00018 0.00009 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1.70723 1.95053 1.85634 1.90699 1.83325 2.15418 1.86911 1.78344 1.85109 1.98453 1.99633 1.95832 1.86053 1.79674 1.84408 1.98521 1.99859 1.95764 2.08184 2.12904 2.07171 1.92424 1.94064 1.93024 1.88984 1.91522 1.86224 2.10372 2.09560 2.08381 2.10203 2.10314 2.07801 2.09729 2.08897 2.09692 2.10066 2.08692 2.09561 2.09091 2.09597 2.09630 -1.75028 2.53601 0.13912 2.17517 0.17828 -2.21862 0.13951 -1.85738 2.02891 1.21031 -0.88027 -2.93409 -2.78874 1.40387 -0.64996 -0.70086 -2.79144 1.43792 -1.63067 0.40053 2.74405 2.29218 -1.95980 0.38371 0.29529 2.32649 -1.61318 1.17043 -0.92356 -2.97964 -2.80610 1.38310 -0.67298 -0.81192 -2.90591 1.32120 -2.38154 0.79770 2.03182 -1.07213 -0.13330 3.04594 -2.57079 -0.47455 1.59110 -0.77239 1.32386 -2.89368 1.42526 -2.76168 -0.69604 0.97027 2.93793 -1.06221 2.92671 -1.38881 0.89424 -1.07528 0.89238 -3.10776 -3.11278 0.01702 -0.00759 3.12221 3.11494 -0.02940 0.01078 -3.13356 -0.00020 3.14006 -3.13008 0.01018 -0.00621 3.13722 3.13809 -0.00166 0.00495 -3.13954 -3.13530 0.00339 -0.00175 -3.14045 3.13799 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000048 0.007215 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.881822e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 3 4 7 8 5 6 7 9 10 11 9 17 18 19 20 12 13 21 22 23 14 24 15 25 16 26 16 27 28 1.6412 1.6284 2.1001 1.9654 1.6349 1.6326 2.1146 1.9635 1.4718 1.5054 1.5104 1.1014 1.1003 1.1011 1.1005 1.4281 1.4256 1.1066 1.1057 1.1039 1.4073 1.0941 1.4073 1.0923 1.415 1.0951 1.4134 1.0946 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 10 1 1 1 9 9 17 2 2 2 8 8 19 7 7 12 7 7 7 21 21 22 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 8 7 8 8 6 7 9 7 9 9 2 10 11 10 11 11 9 17 18 17 18 18 8 19 20 19 20 20 12 13 13 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 121.4456 105.6151 103.9562 113.1579 109.0232 101.4993 121.6444 109.4714 105.3156 108.9926 109.1829 100.0309 97.7835 111.7203 106.347 109.2901 105.0783 123.4349 107.0183 102.1801 106.1282 113.7128 114.3822 112.2036 106.5673 102.9198 105.6921 113.7745 114.494 112.1719 119.2636 122.0064 118.6952 110.2575 111.1912 110.615 108.2681 109.7266 106.6895 120.5392 120.0555 119.4018 120.437 120.4998 119.063 120.1625 119.6943 120.1431 120.3641 119.5707 120.0651 119.7991 120.0949 120.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 1 1 2 2 11 11 1 1 1 2 2 2 10 10 10 1 1 1 17 17 17 18 18 18 7 7 13 13 7 7 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 10 11 2 10 11 2 10 11 9 17 18 9 17 18 9 17 18 1 10 11 1 10 11 1 10 11 8 19 20 8 19 20 8 19 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -100.1086 145.4756 8.1745 124.7624 10.3465 -126.9546 8.096 -106.3198 116.3791 69.1997 -50.5571 -168.258 -159.9342 80.309 -37.3919 -40.2877 -160.0445 82.2546 -93.4275 22.9048 157.2415 131.3215 -112.3462 21.9905 16.8793 133.2115 -92.4518 66.9673 -53.0172 -170.8326 -160.8713 79.1442 -38.6713 -46.5744 -166.5589 75.6257 -136.4352 45.7396 116.4745 -61.3507 -7.6752 174.4996 -147.3628 -27.2667 91.0878 -44.3488 75.7473 -165.8982 81.6565 -158.2475 -39.8929 55.6875 168.3905 -60.7758 167.7387 -79.5583 51.2754 -61.5502 51.1527 -178.0136 -178.3338 0.9758 -0.4362 178.8734 178.4685 -1.6998 0.6313 -179.5369 -0.0199 179.9069 -179.334 0.5928 -0.372 179.7437 179.7938 -0.0905 0.2895 -179.8848 -179.637 0.1887 -0.094 -179.9197 179.7898 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.23459999999983 AuxInfo=1/0/N:11,16,14,15,12,13,8,9,10,7,3,4,5,6,1,2/E:(3,4)(5,6)(7,8)(11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2s8;s7;s7;s10;s10;s12;s13;s14s15;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935015 0.000000 1.444849 3.945304 0.000000 1.440905 3.770402 2.488353 0.000000 3.556727 1.442855 4.845247 3.882839 0.000000 4.087008 1.442459 4.800882 5.084025 2.494387 0.000000 1.799575 1.796229 2.658300 2.692523 2.672585 2.673712 0.000000 1.785324 2.683795 2.627170 2.603772 3.204873 3.860192 2.718369 0.000000 2.728229 1.781132 3.495989 3.753709 2.610400 2.629946 2.669150 1.511130 0.000000 2.723850 2.710965 3.655610 2.910649 2.968389 3.501639 1.502153 3.896625 3.972127 0.000000 2.666805 2.660001 2.723774 3.839568 3.896737 2.810026 1.526255 3.567166 3.289997 2.535634 0.000000 3.818788 3.789717 4.395026 4.032709 4.164034 4.174234 2.538209 5.158554 5.146695 1.404281 2.859925 0.000000 3.212580 3.213474 4.422234 2.806503 2.804035 4.252187 2.516958 4.148035 4.399214 1.408471 3.844997 2.419454 0.000000 4.948540 4.920080 5.589562 4.834159 4.983824 5.314112 3.820599 6.310428 6.365561 2.434245 4.257213 1.398555 2.791487 0.000000 4.496141 4.490504 5.608679 3.871278 3.920799 5.373818 3.804526 5.514879 5.777257 2.435096 4.969329 2.791388 1.395964 2.413680 0.000000 5.231569 5.213205 6.113996 4.773788 4.890929 5.834064 4.320883 6.465773 6.637057 2.818879 5.141870 2.425063 2.424791 1.396341 1.398367 0.000000 2.412259 3.654631 2.701770 3.237233 4.274050 4.660690 3.608844 1.112008 2.166449 4.862148 4.161120 6.046653 5.183186 7.238752 6.534133 7.453728 0.000000 2.412555 3.146928 3.467288 2.626405 3.161481 4.459795 3.372305 1.114591 2.172127 4.258477 4.482483 5.620525 4.133147 6.616967 5.411818 6.535831 1.741445 0.000000 3.685368 2.415241 4.510562 4.510847 2.803923 3.111982 3.666788 2.165527 1.112174 4.834636 4.353972 6.057102 5.050786 7.201496 6.378363 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6.350340 4.933666 7.401632 6.231734 7.355149 0.000000 2.505004 3.020306 3.750122 2.958372 2.920742 4.558235 3.464187 1.100320 2.205463 3.972278 4.681452 5.399487 3.548640 6.250131 4.748433 5.983990 1.827508 0.000000 3.828304 2.456550 4.349980 5.035665 2.929133 3.232217 4.059734 2.198780 1.101125 5.036501 4.741638 6.287644 5.120500 7.359225 6.394742 7.410440 2.722254 2.560048 0.000000 3.026256 2.497064 2.932828 4.559260 3.762931 2.962359 3.358177 2.206946 1.100505 4.693871 3.550657 5.817269 5.205371 7.088551 6.597116 7.427363 2.561715 3.142300 1.827079 0.000000 3.848493 2.856988 3.926629 5.105574 4.214466 2.494550 2.155122 4.705490 4.055518 3.082849 1.106630 3.230664 4.401534 4.583154 5.468978 5.549357 5.501739 5.253137 4.874454 3.810832 0.000000 2.767908 3.197424 2.273203 4.177165 4.699240 3.331977 2.166163 3.852429 3.485903 3.507242 1.105699 4.059637 4.671048 5.460573 5.926623 6.260734 4.371927 4.654200 4.500669 2.989080 1.792850 0.000000 3.373916 3.911848 3.348791 4.268702 5.101922 4.121430 2.157533 4.897971 4.778607 2.818875 1.103852 2.795151 4.181064 4.122566 5.159008 5.141433 5.554854 5.436821 5.786641 4.555873 1.807691 1.772595 0.000000 4.520532 4.248893 5.144423 4.990045 4.855606 4.511811 2.716659 5.844791 5.746043 2.191339 2.621004 1.094144 3.450720 2.165518 3.918552 3.433463 6.733609 6.008207 6.585464 5.871728 2.684881 3.692455 2.209040 0.000000 2.965503 3.243910 4.588772 2.748400 2.680975 4.776769 2.777228 3.215339 3.915521 2.192227 4.275261 3.452358 1.092277 3.920133 2.160301 3.429621 4.121079 2.589363 4.451887 4.754011 4.814581 4.816271 4.701737 4.365857 0.000000 6.246881 5.988810 7.202216 6.167359 5.971827 6.448061 4.670295 7.482745 7.603314 3.451957 5.030761 2.169434 3.923042 1.095064 3.440697 2.181177 8.418345 7.321573 8.321302 7.967932 5.090503 6.099489 4.593752 2.486925 5.015176 0.000000 5.230502 5.318862 6.810971 4.550934 4.391504 6.628447 4.699032 5.672932 6.332402 3.447313 6.049109 3.919063 2.167674 3.439954 1.094559 2.178492 6.521631 4.925891 6.759384 7.179590 6.460447 6.828706 6.179681 5.013101 2.478039 4.347116 0.000000 6.528575 6.413277 7.874903 6.003160 5.798974 7.316998 5.410530 7.427676 7.845039 3.939328 6.348666 3.438172 3.438755 2.180927 2.179613 1.095386 8.346017 6.915902 8.403014 8.499540 6.581703 7.339791 6.154059 4.335935 4.330276 2.514147 2.511193 0.000000 0.6013195 0.3747695 0.3177176 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7571 LenP2D= 24079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.30D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1482.92444042913 -1482.53437572359 0.390064705541 -1483.49838687855 -0.964011154960 -1483.52745514052 -0.029068261968 -1483.76387252380 -0.236417383284 -1483.78115987903 -0.017287355228 -1483.78632735533 -0.005167476303 -1483.78693271069 -0.000605355363 -1483.78695303313 -0.000020322439 -1483.78695945372 -0.000006420586 -1483.78710081801 -0.000141364294 -1483.78710117286 -0.000000354847 -1483.78710102231 0.000000150545 -1483.78710138967 -0.000000367355 -1483.78710141806 -0.000000028395 -1483.78710141867 -0.000000000611 -1483.78710141905 -0.000000000379 -1483.78710141906 -0.000000000007 -1483.78710141905 0.000000000010 -1483.78710142 19 1.481731981166e+03 -6.607447551038e+03 2.086626467533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65489787e-01 9.07102270e-02 -9.93326342e-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 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.038394838 0.104980472 0.021566323 0.054302459 -0.097919228 -0.014324877 0.073856912 -0.110469342 -0.143720895 -0.120616773 -0.082893204 0.132752619 -0.088365734 0.043757214 0.169607882 0.023982504 0.139080810 -0.136038034 -0.054908113 0.002432693 -0.064514681 0.056434263 0.014537918 0.049394771 0.070682885 -0.015376506 0.009476127 0.001894075 -0.000067572 0.003192855 0.000527760 0.000928875 -0.018841000 0.001293448 0.000048925 -0.009012368 0.005383944 -0.000814653 0.013721334 -0.003902004 0.000319005 -0.009393406 -0.002825009 0.000229949 0.008355760 -0.008655336 0.000001349 0.003340824 -0.008489598 -0.000556131 -0.008296748 -0.009629041 -0.000082452 -0.009041517 -0.012006670 0.001103488 -0.001236574 -0.011449730 0.001143382 -0.003418866 -0.000009346 0.001099557 0.004946517 0.002434904 0.000004350 0.001834588 0.000743088 -0.001295715 0.004723617 0.001463849 0.000123983 -0.002702755 -0.002269018 -0.000439990 -0.002589600 -0.002396212 0.000122059 -0.003503012 -0.001028824 -0.000024211 0.003179176 -0.004843520 0.000024977 0.000541939 0.169607882 0.048794327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1483.96088794348 -1483.96129343166 -0.000405488181 -1483.96103183106 0.000261600608 -1483.96130090178 -0.000269070722 -1483.96131874424 -0.000017842457 -1483.96145418506 -0.000135440828 -1483.96145110531 0.000003079749 -1483.96145479470 -0.000003689382 -1483.96145471261 0.000000082083 -1483.96145487838 -0.000000165771 -1483.96145489063 -0.000000012243 -1483.96145489168 -0.000000001052 -1483.96145489187 -0.000000000186 -1483.96145489194 -0.000000000071 -1483.96145489195 -0.000000000017 -1483.96145489197 -0.000000000020 -1483.96145489 16 1.478572471123e+03 -6.404113902254e+03 1.987907614457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -88.295486 -88.293018 -18.785235 -18.784859 -18.782606 -18.782313 -10.015471 -9.987457 -9.986692 -9.952935 -9.936714 -9.933902 -9.932196 -9.929625 -9.926861 -9.926325 -7.888383 -7.886136 -5.908747 -5.906532 -5.906499 -5.904569 -5.904301 -5.902179 -0.982613 -0.976396 -0.894067 -0.893607 -0.813966 -0.790570 -0.761691 -0.701998 -0.693668 -0.680248 -0.647125 -0.596382 -0.587252 -0.570498 -0.531668 -0.495761 -0.489499 -0.476380 -0.451893 -0.449371 -0.438586 -0.437456 -0.420168 -0.414268 -0.413308 -0.403972 -0.396977 -0.392495 -0.387827 -0.375408 -0.365878 -0.348212 -0.336847 -0.326708 -0.275879 -0.271051 -0.263984 -0.261900 -0.258523 -0.257290 -0.255531 -0.253378 -0.243121 -0.231061 -0.132463 -0.118891 -0.078648 -0.064788 -0.056963 -0.046912 -0.033658 -0.024481 -0.020552 0.005412 0.059284 0.068713 0.079169 0.085404 0.092427 0.114106 0.115050 0.123901 0.126056 0.127166 0.138345 0.150751 0.155076 0.172460 0.175459 0.194021 0.202419 0.222918 0.224885 0.236431 0.240125 0.242884 0.247314 0.259935 0.269072 0.285024 0.298167 0.316916 0.318947 0.326689 0.327082 0.343487 0.351457 0.367001 0.372763 0.378632 0.384106 0.391503 0.395160 0.404985 0.407902 0.420219 0.442098 0.451383 0.463453 0.475914 0.493730 0.518860 0.546448 0.565724 0.569055 0.587983 0.603041 0.607283 0.633061 0.635976 0.654126 0.659517 0.667375 0.683704 0.706417 0.728341 0.735535 0.744913 0.758676 0.770124 0.775484 0.794441 0.828302 0.848848 0.863242 0.882769 0.890410 0.919351 0.921034 0.935008 0.953485 0.964143 0.978742 1.004427 1.021298 1.040493 1.076856 1.093907 1.122398 1.126256 1.138135 1.152271 1.168949 1.217890 1.237633 1.295491 1.349490 1.369055 1.441245 1.484374 1.503791 1.557920 5.068098 5.095002 5.110910 5.113961 5.134524 5.183447 7.318155 7.331377 22.291007 22.444753 22.502614 22.530535 22.558505 22.586491 22.604028 22.660791 22.676138 22.753891 41.390122 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 0.74108 1.22731 0.97840 1.00539 1.13706 0.60332 1.79688 1.79693 1.79686 0.20910 0.20980 0.20938 0.69881 0.69103 0.69611 0.39954 0.44763 0.41383 0.74108 1.22730 0.97847 1.00538 1.14002 0.59748 1.79731 1.79712 1.79619 0.20979 0.20987 0.20867 0.69733 0.69248 0.69589 0.47842 0.45907 0.31761 1.13288 0.85892 0.97843 1.02347 1.00842 1.18765 1.05778 0.39884 0.48568 0.40744 1.13289 0.85886 0.98325 1.02283 1.07921 1.05552 1.11486 0.41449 0.40073 0.44768 1.13288 0.85888 0.98096 1.02058 1.13194 1.19096 0.93018 0.44547 0.48460 0.35275 1.13289 0.85888 0.98170 1.02206 1.18881 1.05620 1.00494 0.49211 0.40378 0.38430 1.17480 0.81349 0.72024 0.82903 0.85524 0.69887 0.85111 0.09710 0.19032 0.19437 1.17436 0.81411 0.72797 0.73546 0.90769 0.86830 0.85512 0.25762 0.09844 0.11842 1.17436 0.81412 0.72705 0.73886 0.81604 0.87731 0.94011 0.11538 0.10864 0.25504 1.17432 0.81399 0.75082 0.38222 0.86908 0.81908 0.92741 -0.25623 0.20347 -0.24651 1.17414 0.81429 0.71993 0.72452 0.95626 0.95632 0.83458 0.23755 0.21879 0.09133 1.17440 0.81399 0.75506 0.56999 0.91636 0.75033 0.93655 0.03729 0.23486 0.19095 1.17442 0.81396 0.76222 0.52872 0.94206 0.73591 0.91952 0.08612 0.20490 0.09246 1.17440 0.81412 0.75544 0.52928 0.92456 0.75794 0.92660 0.06780 0.23644 0.03889 1.17440 0.81412 0.75665 0.53195 0.91420 0.75451 0.94246 -0.00632 0.23482 0.13393 1.17445 0.81413 0.76011 0.54099 0.94530 0.73316 0.91356 0.13201 0.22726 -0.01873 0.49950 0.17984 0.50074 0.19899 0.49974 0.18278 0.49990 0.19298 0.49558 0.22063 0.49721 0.20946 0.50281 0.24562 0.51676 0.23948 0.51535 0.24992 0.51466 0.24854 0.51475 0.24795 0.51473 0.24662 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 S S O O O O C C C C C C C C C C H H H H H H H H H H H H 0.941553 0.950519 -0.539507 -0.510323 -0.529210 -0.525674 -0.424562 -0.557505 -0.566902 0.562352 -0.727719 -0.379778 -0.260278 -0.225467 -0.250705 -0.222245 0.320654 0.300267 0.317479 0.307122 0.283791 0.293332 0.251570 0.243764 0.234735 0.236794 0.237297 0.238646 0.00000 -2.56325680e-01 7.27175333e-02 2.64141905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6515 0.1848 0.6714 0.9536 -90.5386 -141.0810 -101.7887 1.4774 11.6880 -1.0175 20.5974 -29.9449 9.3474 1.4774 11.6880 -1.0175 -99.3755 5.7463 -17.6212 -43.7753 17.0194 32.9749 -31.5844 -6.7144 -3.3532 0.7630 -2515.7934 -1556.9422 -855.3572 48.9924 35.3815 14.4747 58.7638 -38.7304 16.4642 -792.0121 -564.7763 -423.3116 -8.3724 34.7067 0.0692 0 -1483.9614549 3.234E-9 1.021E-4 15.3136989,-22.2632669,6.949568,1.0984342,8.6897179,-0.7565005 C01 [X(C10H12O4S2)] -0.2563257 0.0727175 0.2641419 @ -0.000011021 0.000134079 -0.000431919 0.000025373 0.000116025 0.000181346 -0.000149108 0.000033384 0.000081575 -0.000121690 -0.000116069 0.000079015 -0.000000191 0.000092369 -0.000009654 0.000000501 0.000069395 -0.000082243 0.000161904 -0.000464605 0.000210557 0.000236977 0.000197771 0.000057828 -0.000003009 -0.000083351 0.000079793 -0.000170195 0.000080204 -0.000168161 0.000037924 0.000069611 -0.000154386 0.000120074 -0.000023341 0.000070907 -0.000025223 -0.000040216 0.000003144 -0.000045907 -0.000016545 0.000050241 0.000026755 -0.000004327 0.000034783 0.000009615 0.000006567 -0.000051847 0.000002770 0.000034650 0.000018515 -0.000069748 0.000001055 -0.000012140 0.000014929 -0.000024627 0.000033312 -0.000029377 0.000020413 -0.000027436 -0.000004903 -0.000021610 0.000022705 0.000020299 -0.000004517 0.000011418 -0.000016540 -0.000020688 0.000028526 -0.000017540 -0.000008222 -0.000009000 0.000005732 -0.000002769 0.000005429 0.000005752 -0.000007820 -0.000006315 -0.000002692 -0.000004640 -0.000006040 -0.000001462 -0.000012177 -0.000009952 248.23459999999983 AuxInfo=1/0/N:11,16,14,15,12,13,8,9,10,7,3,4,5,6,1,2/E:(3,4)(5,6)(7,8)(11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2s8;s7;s7;s10;s10;s12;s13;s14s15;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000240625 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.23459999999983 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,8,9,10,7,3,4,5,6,1,2/E:(3,4)(5,6)(7,8)(11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2s8;s7;s7;s10;s10;s12;s13;s14s15;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14936.inp" -scrdir="/scratch/" chk=000240625-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 000240625 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 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 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| 0.000511 0.000126 0.028785 0.007509 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.043144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.6722893066 200 456 200 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 248.23459999999983 AuxInfo=1/0/N:11,16,14,15,12,13,8,9,10,7,3,4,5,6,1,2/E:(3,4)(5,6)(7,8)(11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2s8;s7;s7;s10;s10;s12;s13;s14s15;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175666 0.000000 1.641244 4.006198 0.000000 1.628418 4.401173 2.852014 0.000000 3.969384 1.634888 5.191141 4.729536 0.000000 4.420515 1.632551 4.803015 5.807498 2.852837 0.000000 2.100061 2.114650 2.993236 3.122781 3.073992 3.063335 0.000000 1.965416 2.797824 2.848246 2.932750 3.283622 4.156863 3.149412 0.000000 2.807440 1.963503 3.293561 4.155236 2.867753 2.937199 3.126260 1.510375 0.000000 2.977306 2.948636 4.178059 3.297830 3.202678 3.969141 1.471842 4.034814 4.243465 0.000000 2.907947 2.897292 2.976471 4.115924 4.234504 3.092164 1.505420 4.094999 3.768871 2.621891 0.000000 4.191256 3.997700 5.138905 4.426617 4.284274 4.606179 2.502190 5.418133 5.496584 1.428145 3.004120 0.000000 3.317098 3.419481 4.831368 3.137981 3.014910 4.746320 2.534303 3.990073 4.495240 1.425560 3.925238 2.454975 0.000000 5.300955 5.102961 6.387879 5.201509 5.016835 5.761178 3.797919 6.458586 6.650691 2.462226 4.410721 1.407292 2.827988 0.000000 4.640810 4.665887 6.141918 4.160548 3.992914 5.874558 3.817810 5.320790 5.853044 2.458711 5.079919 2.824506 1.407279 2.446962 0.000000 5.488712 5.384488 6.820175 5.092690 4.900171 6.317380 4.315188 6.422327 6.806180 2.843943 5.281305 2.446163 2.447246 1.414982 1.413394 0.000000 2.447333 3.818906 2.871262 3.227426 4.348291 5.038496 4.050318 1.101418 2.198263 4.988095 4.818423 6.350340 4.933667 7.401632 6.231734 7.355150 0.000000 2.505004 3.020307 3.750122 2.958372 2.920743 4.558235 3.464187 1.100320 2.205463 3.972278 4.681452 5.399487 3.548641 6.250131 4.748434 5.983991 1.827508 0.000000 3.828305 2.456550 4.349981 5.035666 2.929133 3.232218 4.059734 2.198780 1.101125 5.036502 4.741638 6.287644 5.120501 7.359226 6.394743 7.410441 2.722255 2.560048 0.000000 3.026255 2.497064 2.932828 4.559260 3.762930 2.962359 3.358177 2.206946 1.100505 4.693871 3.550657 5.817268 5.205371 7.088552 6.597116 7.427363 2.561715 3.142300 1.827079 0.000000 3.848494 2.856989 3.926630 5.105575 4.214466 2.494551 2.155122 4.705490 4.055518 3.082849 1.106630 3.230664 4.401535 4.583154 5.468978 5.549357 5.501741 5.253138 4.874455 3.810833 0.000000 2.767908 3.197424 2.273204 4.177166 4.699241 3.331977 2.166163 3.852429 3.485903 3.507242 1.105699 4.059637 4.671049 5.460573 5.926624 6.260735 4.371928 4.654200 4.500669 2.989080 1.792850 0.000000 3.373916 3.911848 3.348791 4.268703 5.101923 4.121430 2.157533 4.897971 4.778607 2.818875 1.103853 2.795152 4.181065 4.122567 5.159008 5.141433 5.554855 5.436821 5.786642 4.555873 1.807691 1.772595 0.000000 4.520532 4.248894 5.144424 4.990046 4.855606 4.511812 2.716659 5.844792 5.746044 2.191339 2.621005 1.094144 3.450720 2.165519 3.918552 3.433463 6.733610 6.008207 6.585465 5.871729 2.684881 3.692456 2.209041 0.000000 2.965504 3.243910 4.588772 2.748400 2.680975 4.776769 2.777229 3.215339 3.915521 2.192227 4.275261 3.452358 1.092276 3.920133 2.160301 3.429621 4.121080 2.589363 4.451887 4.754011 4.814581 4.816272 4.701737 4.365858 0.000000 6.246882 5.988811 7.202217 6.167359 5.971827 6.448061 4.670295 7.482745 7.603314 3.451957 5.030762 2.169435 3.923043 1.095064 3.440697 2.181177 8.418346 7.321574 8.321303 7.967932 5.090503 6.099490 4.593753 2.486925 5.015176 0.000000 5.230503 5.318863 6.810972 4.550934 4.391505 6.628448 4.699032 5.672932 6.332402 3.447313 6.049109 3.919063 2.167673 3.439953 1.094558 2.178492 6.521632 4.925892 6.759384 7.179590 6.460447 6.828707 6.179682 5.013101 2.478040 4.347116 0.000000 6.528575 6.413277 7.874903 6.003159 5.798974 7.316997 5.410529 7.427676 7.845039 3.939327 6.348665 3.438172 3.438755 2.180927 2.179613 1.095385 8.346017 6.915902 8.403014 8.499539 6.581703 7.339792 6.154059 4.335935 4.330275 2.514147 2.511192 0.000000 C10H12O4S2 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 0 248.23459999999983 AuxInfo=1/0/N:11,16,14,15,12,13,8,9,10,7,3,4,5,6,1,2/E:(3,4)(5,6)(7,8)(11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2s8;s7;s7;s10;s10;s12;s13;s14s15;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6013194 0.3747694 0.3177176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7571 LenP2D= 24079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.30D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1482.99380615135 -1481.51402650546 1.479779645893 -1482.87939565533 -1.365369149871 -1482.60187228873 0.277523366603 -1483.84330686882 -1.241434580095 -1483.85833442894 -0.015027560115 -1483.95446932238 -0.096134893446 -1483.95748874071 -0.003019418328 -1483.96078165549 -0.003292914775 -1483.96141341796 -0.000631762478 -1483.96146375377 -0.000050335810 -1483.96147226629 -0.000008512514 -1483.96143066423 0.000041602054 -1483.96143000322 0.000000661018 -1483.96143073993 -0.000000736715 -1483.96143096620 -0.000000226270 -1483.96143107734 -0.000000111137 -1483.96143108881 -0.000000011475 -1483.96143108918 -0.000000000372 -1483.96143108927 -0.000000000083 -1483.96143108936 -0.000000000097 -1483.96143108930 0.000000000065 -1483.96143108934 -0.000000000036 -1483.96143109 23 1.478572729781e+03 -6.404114196925e+03 1.987907746747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083681. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 6.93D+02 1.82D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 2.58D+02 4.19D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 1.99D+00 1.78D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 1.64D-03 3.75D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 2.75D-07 4.99D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 2.59D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 8.46D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.549 -3.080 147.197 -0.048 9.047 159.107 503.091 -20.701 381.324 -38.897 39.786 423.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1814.600S 2018-01-25T02:15:19.000+01:00 -88.29550 -88.29300 -18.78524 -18.78486 -18.78259 -18.78231 -10.01548 -9.98747 -9.98670 -9.95293 -9.93670 -9.93389 -9.93218 -9.92961 -9.92685 -9.92633 -7.88840 -7.88612 -5.90876 -5.90652 -5.90651 -5.90458 -5.90429 -5.90217 -0.98261 -0.97639 -0.89407 -0.89360 -0.81396 -0.79058 -0.76169 -0.70199 -0.69367 -0.68025 -0.64713 -0.59638 -0.58725 -0.57049 -0.53166 -0.49576 -0.48950 -0.47638 -0.45189 -0.44937 -0.43859 -0.43746 -0.42017 -0.41427 -0.41331 -0.40397 -0.39697 -0.39250 -0.38783 -0.37541 -0.36588 -0.34820 -0.33684 -0.32670 -0.27588 -0.27105 -0.26398 -0.26190 -0.25852 -0.25728 -0.25553 -0.25337 -0.24312 -0.23106 -0.13247 -0.11889 -0.07865 -0.06479 -0.05696 -0.04692 -0.03365 -0.02447 -0.02055 0.00542 0.05929 0.06871 0.07918 0.08541 0.09244 0.11411 0.11506 0.12390 0.12605 0.12717 0.13834 0.15074 0.15507 0.17247 0.17546 0.19402 0.20243 0.22293 0.22489 0.23644 0.24014 0.24290 0.24731 0.25998 0.26913 0.28503 0.29818 0.31692 0.31896 0.32670 0.32709 0.34349 0.35147 0.36702 0.37282 0.37865 0.38412 0.39154 0.39527 0.40500 0.40791 0.42025 0.44207 0.45138 0.46344 0.47591 0.49371 0.51885 0.54648 0.56573 0.56906 0.58798 0.60303 0.60725 0.63303 0.63598 0.65414 0.65950 0.66736 0.68370 0.70642 0.72832 0.73552 0.74491 0.75867 0.77011 0.77548 0.79441 0.82831 0.84887 0.86322 0.88277 0.89041 0.91939 0.92105 0.93502 0.95350 0.96415 0.97875 1.00441 1.02126 1.04050 1.07684 1.09394 1.12240 1.12625 1.13813 1.15228 1.16894 1.21789 1.23764 1.29549 1.34949 1.36905 1.44125 1.48437 1.50377 1.55793 5.06809 5.09500 5.11091 5.11397 5.13452 5.18345 7.31818 7.33136 22.29102 22.44474 22.50262 22.53055 22.55850 22.58650 22.60403 22.66080 22.67614 22.75390 41.39012 41.40573 41.42208 41.44142 191.54483 191.56241 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 S S O O O O C C C C C C C C C C H H H H H H H H H H H H 0.941298 0.950682 -0.539480 -0.510263 -0.529305 -0.525675 -0.424592 -0.557400 -0.566848 0.562374 -0.727684 -0.379773 -0.260154 -0.225437 -0.250751 -0.222236 0.320641 0.300248 0.317458 0.307074 0.283784 0.293321 0.251580 0.243748 0.234680 0.236778 0.237298 0.238633 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O O O O C C C C C C C C C C 0.941298 0.950682 -0.539480 -0.510263 -0.529305 -0.525675 -0.424592 0.063489 0.057683 0.562374 0.101002 -0.136025 -0.025474 0.011341 -0.013453 0.016397 0.00000 2.45810861e-01 3.00222419e-02 -2.81624646e-01 2.32549009e+02 -3.08034505e+00 1.47197142e+02 -4.77659670e-02 9.04672970e+00 1.59107235e+02 -12.6541 -10.5458 -0.0029 -0.0028 -0.0026 7.9500 29.3288 41.6418 78.0681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9633 41.5462 78.0567 111.0384 118.4294 138.9811 166.5617 183.3637 191.4664 205.4291 224.8786 227.0528 242.1041 274.6823 283.2401 314.9012 324.5819 334.9165 365.3342 394.7897 398.6425 429.4041 470.1434 509.1420 544.1288 552.9706 578.6489 613.2813 683.6591 767.3748 773.1849 791.1527 806.5680 830.4501 839.0413 894.2654 919.0898 927.0246 958.6647 972.0368 986.7321 999.9657 1020.6831 1029.7802 1034.8539 1055.6663 1061.0425 1070.3888 1113.2363 1126.5650 1180.1783 1206.0880 1225.5944 1261.2235 1299.7935 1327.2401 1382.4757 1394.7150 1397.6860 1405.5205 1432.1107 1441.0091 1466.7825 1482.5208 1577.3436 1603.9735 2975.0066 3052.3228 3057.4615 3063.5249 3086.4560 3136.3738 3145.2829 3148.3078 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