Gaussian 09 GINC-KIMIK2027 CBGUSER 000201260 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.19829999999985 0 1 AuxInfo=1/0/N:12,16,14,17,11,10,9,6,15,8,7,13,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32SOO1O1NC3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2;s6s8;s7;s8s10;s6;s2s3s5;s5;s4s5;s15;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22769.inp" -scrdir="/scratch/" chk=000201260.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 000201260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 12 12 12 14 14 14 15 16 16 16 17 17 17 7 17 8 13 13 15 13 14 15 7 9 12 10 9 11 18 11 19 20 21 22 23 24 25 26 16 27 28 29 30 31 32 1.7559 1.8114 1.406 1.3797 1.2087 1.2075 1.4224 1.4884 1.4413 1.4091 1.4009 1.49 1.3959 1.402 1.3943 1.0907 1.3987 1.0931 1.092 1.1003 1.1027 1.0982 1.11 1.102 1.1019 1.4975 1.0992 1.1044 1.0992 1.0949 1.094 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 13 14 7 7 9 1 1 6 2 2 9 6 6 8 7 7 11 8 8 10 6 6 6 21 21 22 2 2 3 5 5 5 24 24 25 4 4 5 15 15 15 27 27 28 1 1 1 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 13 14 15 15 9 12 12 6 10 10 9 11 11 8 18 18 11 19 19 10 20 20 21 22 23 22 23 23 3 5 5 24 25 26 25 26 26 5 16 16 27 28 29 28 29 29 30 31 32 31 32 32 102.78 122.4576 115.1088 123.8611 121.03 118.5826 121.6053 119.8119 120.5408 117.8752 121.509 110.6113 126.0434 123.3453 118.6997 122.0265 119.2737 120.4787 120.3512 119.1699 117.3841 121.7269 120.8889 111.3993 111.4944 112.8364 106.5244 107.1883 107.0523 126.4332 108.8456 124.7212 110.7138 110.6946 110.7022 107.4522 107.4489 109.721 119.7361 124.3685 115.8954 112.6025 109.671 112.5925 106.9134 107.8457 106.9031 111.604 111.8804 107.5531 108.6471 108.4629 108.5923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 7 13 13 8 8 14 14 15 15 13 13 13 15 15 15 13 13 14 14 9 9 12 12 7 7 12 12 7 7 7 9 9 9 1 1 6 6 2 2 11 11 2 2 9 9 7 7 19 19 4 4 4 5 5 5 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 7 7 17 17 17 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 16 16 6 10 30 31 32 9 11 3 5 2 3 2 3 24 25 26 24 25 26 4 16 4 16 1 10 1 10 8 18 8 18 21 22 23 21 22 23 11 19 11 19 6 18 6 18 10 20 10 20 8 20 8 20 27 28 29 27 28 29 90.4151 -92.6866 60.9455 -61.035 179.7955 -179.6634 0.4008 0.5012 -179.5336 179.5315 -0.5025 -0.4961 179.4699 0.2183 -118.8335 119.2708 -179.755 61.1932 -60.7025 -0.4807 179.5536 179.4902 -0.4755 177.0691 0.2852 -3.0765 -179.8604 -0.1753 179.9646 179.9676 0.1074 -65.7889 53.069 173.5863 114.0638 -127.0783 -6.561 -177.0874 2.771 -0.2208 179.6375 -179.9327 -0.0686 0.0052 179.8693 179.9902 0.0886 0.0621 -179.8395 0.0447 179.9472 -179.8154 0.0871 -118.6862 0.227 119.1208 61.2777 -179.8091 -60.9153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46761 LenC2= 8014 LenP2D= 25633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00171 0.00253 0.00640 0.00750 0.00936 0.01074 0.01306 0.01376 0.01593 0.01782 0.01902 0.02071 0.02085 0.02112 0.02129 0.02183 0.02222 0.02446 0.03681 0.06803 0.07133 0.07187 0.07345 0.07380 0.07497 0.07625 0.09761 0.10313 0.13669 0.15556 0.15771 0.15927 0.15972 0.16001 0.16005 0.16011 0.16022 0.16035 0.16068 0.16086 0.16157 0.16224 0.16649 0.21308 0.22346 0.22860 0.23848 0.24665 0.24890 0.24940 0.25109 0.25258 0.25827 0.26855 0.27719 0.30189 0.31193 0.32687 0.32793 0.33209 0.33387 0.33447 0.33499 0.33546 0.33670 0.33796 0.33822 0.33872 0.34040 0.34224 0.34421 0.34484 0.34617 0.34683 0.34818 0.38424 0.41662 0.42146 0.42769 0.44263 0.45277 0.45725 0.46062 0.46925 0.49739 0.66260 0.80335 0.91040 1.01340 RFO step: Lambda=-3.71309760D-08. 1 2 3 0.00159639 0.00000134 0.00000000 0.00000081 0.00000016 0.00000016 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 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 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 3.49535 3.57662 2.70280 2.61221 2.37066 2.36953 2.68892 2.80997 2.72186 2.69725 2.67392 2.86537 2.67217 2.66364 2.66732 2.06823 2.66912 2.06827 2.05980 2.09309 2.08606 2.08491 2.07715 2.08447 2.08468 2.88622 2.08828 2.07780 2.08753 2.07904 2.07960 2.08167 1.75444 2.17043 2.00990 2.18191 2.08778 2.05630 2.13912 2.08777 2.12985 2.05051 2.10168 1.96310 2.19329 2.12609 2.10964 2.10963 2.06391 2.12468 2.07447 2.08403 2.04788 2.11722 2.11798 1.93962 1.93403 1.93887 1.87594 1.86967 1.90334 2.20021 1.93176 2.14940 1.88261 1.93471 1.93768 1.90685 1.89180 1.90933 2.15866 2.12197 2.00243 1.95238 1.87611 1.95104 1.89564 1.87937 1.90850 1.91533 1.92886 1.85054 1.92975 1.92137 1.91650 1.29256 -1.90013 1.00348 -1.12920 3.07804 -2.85170 0.33003 -0.19407 3.01112 2.86684 -0.21335 -0.36656 2.83644 0.00655 -2.08038 2.07687 -3.04857 1.14769 -0.97825 -0.21277 2.94586 2.83323 -0.29133 3.10109 0.01206 -0.04431 -3.13334 -0.00756 3.13480 3.13772 -0.00311 -1.57161 0.51299 2.63168 1.56612 -2.63248 -0.51379 -3.09534 0.04527 -0.00398 3.13664 -3.10851 0.03233 -0.00530 3.13555 3.11126 -0.04604 0.01332 3.13921 -0.00867 -3.13455 3.13391 0.00803 -1.97908 0.10040 2.19489 1.14587 -3.05784 -0.96335 0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00001 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00009 0.00001 -0.00001 -0.00009 -0.00006 0.00004 0.00000 0.00002 0.00007 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00034 -0.00015 0.00002 -0.00003 0.00002 -0.00002 0.00011 -0.00009 -0.00008 0.00007 0.00003 0.00006 -0.00010 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00022 -0.00003 -0.00018 0.00005 0.00005 -0.00010 -0.00003 -0.00003 0.00004 0.00004 0.00001 -0.00006 -0.00007 0.00009 -0.00001 -0.00004 -0.00002 0.00006 0.00004 0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00003 -0.00009 0.00016 -0.00012 0.00005 -0.00002 0.00054 0.00085 0.00074 0.00092 0.00090 0.00013 0.00020 -0.00081 -0.00055 0.00027 0.00052 0.00044 0.00069 -0.00020 -0.00016 -0.00010 -0.00036 -0.00031 -0.00025 -0.00076 -0.00085 -0.00059 -0.00068 0.00063 0.00031 0.00085 0.00054 -0.00021 -0.00020 -0.00042 -0.00042 -0.00160 -0.00141 -0.00168 -0.00137 -0.00119 -0.00146 -0.00046 -0.00046 -0.00016 -0.00016 0.00001 0.00000 -0.00005 -0.00006 0.00014 0.00030 0.00021 0.00037 -0.00010 -0.00026 -0.00010 -0.00026 0.00007 0.00007 0.00006 0.00016 0.00015 0.00014 0.00004 0.00017 0.00004 -0.00008 -0.00002 0.00002 0.00005 0.00004 -0.00007 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00012 0.00002 0.00001 0.00008 -0.00007 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00004 -0.00004 0.00002 0.00004 0.00000 -0.00003 -0.00010 0.00008 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00000 -0.00008 -0.00010 0.00001 0.00007 0.00005 0.00005 0.00036 0.00046 0.00007 0.00010 0.00009 0.00006 -0.00015 0.00076 0.00063 0.00059 0.00046 0.00079 0.00066 0.00075 0.00077 0.00071 0.00055 0.00058 0.00052 -0.00027 -0.00044 -0.00006 -0.00023 -0.00009 -0.00020 -0.00016 -0.00027 0.00018 0.00007 0.00024 0.00013 -0.00019 -0.00024 -0.00015 -0.00026 -0.00030 -0.00022 -0.00004 -0.00005 0.00007 0.00006 -0.00022 -0.00011 -0.00002 0.00009 0.00011 0.00011 -0.00012 -0.00012 0.00009 0.00009 0.00010 0.00010 0.00019 0.00015 0.00016 0.00036 0.00032 0.00033 0.00008 0.00011 0.00004 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00046 -0.00013 0.00003 0.00005 -0.00006 -0.00002 0.00013 -0.00011 -0.00011 0.00008 0.00005 0.00005 -0.00012 0.00008 -0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00020 0.00000 -0.00014 0.00001 0.00001 -0.00008 0.00000 -0.00002 0.00001 -0.00006 0.00009 -0.00008 -0.00007 0.00012 0.00000 -0.00001 -0.00001 0.00003 0.00005 -0.00002 0.00000 -0.00006 0.00002 0.00001 -0.00006 -0.00018 0.00016 -0.00005 0.00010 0.00003 0.00090 0.00131 0.00081 0.00103 0.00100 0.00019 0.00004 -0.00004 0.00008 0.00087 0.00099 0.00122 0.00134 0.00054 0.00061 0.00061 0.00020 0.00027 0.00027 -0.00103 -0.00129 -0.00065 -0.00091 0.00054 0.00011 0.00070 0.00027 -0.00003 -0.00013 -0.00019 -0.00029 -0.00179 -0.00165 -0.00184 -0.00163 -0.00149 -0.00168 -0.00050 -0.00050 -0.00009 -0.00010 -0.00020 -0.00010 -0.00007 0.00003 0.00025 0.00040 0.00009 0.00025 -0.00001 -0.00017 0.00000 -0.00016 0.00027 0.00022 0.00021 0.00053 0.00047 0.00047 3.49543 3.57674 2.70283 2.61222 2.37066 2.36953 2.68888 2.80995 2.72183 2.69724 2.67397 2.86541 2.67219 2.66362 2.66730 2.06823 2.66912 2.06826 2.05982 2.09307 2.08604 2.08494 2.07714 2.08449 2.08468 2.88623 2.08829 2.07780 2.08753 2.07904 2.07960 2.08166 1.75398 2.17030 2.00993 2.18197 2.08773 2.05627 2.13925 2.08766 2.12974 2.05059 2.10173 1.96315 2.19317 2.12616 2.10959 2.10969 2.06391 2.12465 2.07445 2.08408 2.04785 2.11719 2.11804 1.93982 1.93403 1.93873 1.87595 1.86968 1.90326 2.20021 1.93173 2.14941 1.88255 1.93479 1.93760 1.90678 1.89193 1.90932 2.15865 2.12196 2.00245 1.95243 1.87609 1.95104 1.89558 1.87939 1.90851 1.91527 1.92868 1.85071 1.92970 1.92147 1.91653 1.29346 -1.89882 1.00429 -1.12817 3.07903 -2.85152 0.33007 -0.19411 3.01121 2.86771 -0.21236 -0.36533 2.83779 0.00709 -2.07976 2.07748 -3.04837 1.14797 -0.97798 -0.21380 2.94457 2.83257 -0.29224 3.10163 0.01217 -0.04361 -3.13307 -0.00760 3.13466 3.13753 -0.00339 -1.57339 0.51134 2.62984 1.56449 -2.63396 -0.51546 -3.09584 0.04477 -0.00407 3.13654 -3.10871 0.03223 -0.00536 3.13558 3.11150 -0.04564 0.01341 3.13945 -0.00868 -3.13472 3.13391 0.00787 -1.97881 0.10062 2.19510 1.14640 -3.05736 -0.96288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.006047 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163759e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 12 12 12 14 14 14 15 16 16 16 17 17 17 7 17 8 13 13 15 13 14 15 7 9 12 10 9 11 18 11 19 20 21 22 23 24 25 26 16 27 28 29 30 31 32 1.8497 1.8927 1.4303 1.3823 1.2545 1.2539 1.4229 1.487 1.4403 1.4273 1.415 1.5163 1.4141 1.4095 1.4115 1.0945 1.4124 1.0945 1.09 1.1076 1.1039 1.1033 1.0992 1.1031 1.1032 1.5273 1.1051 1.0995 1.1047 1.1002 1.1005 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 13 13 14 7 7 9 1 1 6 2 2 9 6 6 8 7 7 11 8 8 10 6 6 6 21 21 22 2 2 3 5 5 5 24 24 25 4 4 5 15 15 15 27 27 28 1 1 1 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 13 14 15 15 9 12 12 6 10 10 9 11 11 8 18 18 11 19 19 10 20 20 21 22 23 22 23 23 3 5 5 24 25 26 25 26 26 5 16 16 27 28 29 28 29 29 30 31 32 31 32 32 100.5221 124.3564 115.1585 125.0145 119.621 117.8171 122.5623 119.6202 122.0314 117.4857 120.4176 112.4773 125.666 121.8159 120.8733 120.8731 118.2536 121.7351 118.8585 119.4064 117.3347 121.3075 121.3515 111.1322 110.8119 111.0891 107.4834 107.1244 109.0534 126.0625 110.6814 123.1514 107.8654 110.8505 111.0206 109.2546 108.3923 109.3963 123.6824 121.5797 114.7305 111.863 107.493 111.7865 108.612 107.6801 109.3489 109.7402 110.5157 106.0283 110.5666 110.0862 109.8074 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 7 7 7 13 13 8 8 14 14 15 15 13 13 13 15 15 15 13 13 14 14 9 9 12 12 7 7 12 12 7 7 7 9 9 9 1 1 6 6 2 2 11 11 2 2 9 9 7 7 19 19 4 4 4 5 5 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 7 7 17 17 17 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 16 6 10 30 31 32 9 11 3 5 2 3 2 3 24 25 26 24 25 26 4 16 4 16 1 10 1 10 8 18 8 18 21 22 23 21 22 23 11 19 11 19 6 18 6 18 10 20 10 20 8 20 8 20 27 28 29 27 28 74.058 -108.8695 57.4951 -64.6985 176.3585 -163.3906 18.9094 -11.1192 172.5247 164.2578 -12.224 -21.0021 162.5161 0.3754 -119.1967 118.9956 -174.6699 65.758 -56.0497 -12.1909 168.7854 162.3318 -16.6919 177.6792 0.6909 -2.5387 -179.527 -0.4334 179.6107 179.7779 -0.178 -90.0465 29.3919 150.784 89.7318 -150.8298 -29.4377 -177.3499 2.5939 -0.2279 179.716 -178.1045 1.8526 -0.3034 179.6536 178.2619 -2.6379 0.763 179.8633 -0.4967 -179.5965 179.5597 0.4599 -113.3927 5.7525 125.7577 65.6537 -175.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.19829999999985 AuxInfo=1/0/N:12,16,14,17,11,10,9,6,15,8,7,13,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32SOO1O1NC3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2;s6s8;s7;s8s10;s6;s2s3s5;s5;s4s5;s15;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.899844 0.000000 6.806736 2.312000 0.000000 7.768336 2.345460 4.044094 0.000000 8.116078 2.279150 2.332920 2.293907 0.000000 2.753803 3.616436 5.229501 5.132260 5.893227 0.000000 1.755879 4.145359 5.175555 6.068265 6.366591 1.409146 0.000000 4.502524 1.405964 2.860110 3.559107 3.624982 2.411261 2.748296 0.000000 4.043073 2.308680 4.224818 3.747407 4.556987 1.400862 2.415977 1.401965 0.000000 2.706201 3.723783 4.148844 5.945012 5.732657 2.447493 1.395883 2.386335 2.809180 0.000000 4.020303 2.495532 2.786539 4.817690 4.359380 2.841825 2.426036 1.394292 2.461410 1.398745 0.000000 3.092746 4.806468 6.637176 5.864448 7.027911 1.490024 2.531122 3.779805 2.501604 3.817184 4.331844 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2.539921 2.530386 0.000000 10.214665 4.232706 4.852787 2.431213 2.499587 7.557289 8.376722 5.640288 6.145105 7.994271 6.694084 8.349116 3.852203 2.842551 1.527321 0.000000 1.892668 6.741052 7.691610 8.424989 8.884023 3.522241 2.877851 5.383393 4.772032 3.828430 5.025394 3.547032 7.664465 10.088905 9.175059 10.684084 0.000000 5.059455 2.500405 4.740687 3.369290 4.492217 2.188451 3.439664 2.155267 1.094458 3.897547 3.437849 2.752198 3.851753 5.957622 4.247163 5.599244 5.523815 0.000000 2.878583 4.683424 4.754122 7.169756 6.581883 3.448991 2.165959 3.409062 3.898162 1.094481 2.170467 4.745416 5.167796 7.448259 7.403571 8.863359 3.953808 4.992020 0.000000 4.984806 2.821662 2.266217 5.371138 4.250154 3.969781 3.459517 2.186164 3.454928 2.187489 1.090002 5.485628 2.837554 4.965841 5.293044 6.665379 5.869600 4.334660 2.517055 0.000000 3.612762 5.338270 7.148088 6.244176 7.445005 2.176445 3.117588 4.341492 3.067008 4.381434 4.908269 1.107615 6.582744 8.874589 7.253364 8.625728 3.311584 3.180135 5.213692 5.977755 0.000000 2.763725 5.743031 7.496707 7.104381 8.007224 2.169595 2.741098 4.588982 3.405189 4.127391 4.910504 1.103895 7.026875 9.390268 7.971692 9.334347 3.278090 3.747570 4.828112 5.983026 1.783272 0.000000 4.240242 4.867926 6.970222 5.710768 6.966733 2.172618 3.443643 4.069282 2.681984 4.604760 4.885981 1.103288 6.235265 8.418976 6.674912 7.931819 4.642545 2.492521 5.554916 5.953683 1.778679 1.797499 0.000000 9.204720 3.783415 2.223530 4.456375 2.102887 7.310930 7.452620 4.857857 6.093849 6.464998 5.072932 8.625203 2.441111 1.099181 3.420899 3.926400 9.871467 6.246984 6.934753 4.420359 9.014387 9.431823 8.650586 0.000000 10.103384 4.217310 3.575284 4.111236 2.143694 7.891853 8.290823 5.536697 6.552729 7.494880 6.088478 9.042630 3.192075 1.103053 2.878592 2.743960 10.842060 6.438168 8.113563 5.640751 9.487016 9.889765 8.846697 1.795712 0.000000 10.162412 4.365989 3.460325 3.920805 2.145900 7.969842 8.351407 5.632961 6.647390 7.551734 6.162355 9.122216 3.192661 1.103166 2.814235 2.866939 10.605937 6.545793 8.156471 5.707975 9.369526 10.051701 9.036789 1.786158 1.800537 0.000000 10.872090 4.873218 5.070500 3.130396 2.848829 8.287694 9.028661 6.272763 6.883387 8.553220 7.219747 9.138147 4.247810 2.753019 2.193381 1.105070 11.247638 6.406084 9.364327 7.079507 9.341534 10.145102 8.795538 3.830272 2.758801 2.364010 0.000000 10.531932 4.770983 5.745014 2.516793 3.405729 7.763112 8.728124 6.108249 6.380767 8.511543 7.290249 8.371518 4.649002 3.928603 2.133363 1.099523 10.925863 5.671574 9.447824 7.397339 8.595361 9.378166 7.845911 5.004162 3.820102 3.896682 1.790450 0.000000 10.511980 4.515610 5.013652 3.194143 2.771792 7.914634 8.679900 5.930081 6.508945 8.234581 6.911396 8.750091 4.088481 2.842911 2.192123 1.104671 11.157278 6.015933 9.066537 6.813139 9.148063 9.671943 8.298902 3.871993 2.328527 3.111734 1.784085 1.798360 0.000000 2.489817 6.514947 7.201694 8.213134 8.522979 3.774447 3.020949 5.203403 4.814919 3.630574 4.729490 4.112687 7.285381 9.650757 8.899465 10.421309 1.100179 5.620421 3.666687 5.456107 3.802876 4.081031 5.202486 9.379279 10.476594 10.099141 10.890792 10.727809 10.938207 0.000000 2.500631 6.624016 7.849900 8.017818 8.765125 3.273022 3.100227 5.350917 4.504022 4.254175 5.282673 2.922184 7.653063 10.057102 8.883705 10.361365 1.100475 5.073251 4.623628 6.224249 2.437616 2.764705 3.962749 9.958833 10.795374 10.537039 10.955583 10.498445 10.886901 1.808889 0.000000 2.438647 7.819255 8.709084 9.520990 9.969273 4.534580 3.833449 6.444770 5.832682 4.735511 6.009217 4.404512 8.730783 11.156283 10.274855 11.783355 1.101574 6.572706 4.691596 6.807147 4.155563 3.935733 5.468976 10.905832 11.907443 11.678719 12.348692 12.019296 12.247182 1.804520 1.801688 0.000000 1.0940685 0.1688847 0.1512067 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= 199 199 200 200 200 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46761 LenC2= 7961 LenP2D= 25351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.17D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1143.28470970904 -1143.13478938822 0.149920320825 -1143.58543514939 -0.450645761171 -1143.64802507367 -0.062589924280 -1143.70687456615 -0.058849492484 -1143.71772756859 -0.010853002434 -1143.71901834036 -0.001290771777 -1143.71910264152 -0.000084301155 -1143.71911664322 -0.000014001697 -1143.71920657617 -0.000089932953 -1143.71920633171 0.000000244457 -1143.71920692482 -0.000000593108 -1143.71920708183 -0.000000157007 -1143.71920711707 -0.000000035246 -1143.71920711906 -0.000000001988 -1143.71920711915 -0.000000000094 -1143.71920711917 -0.000000000015 -1143.71920711918 -0.000000000015 -1143.71920712 18 1.140178294829e+03 -5.272754762307e+03 1.696302868970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48656826e+00 -2.99579865e-01 6.29751956e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034885682 0.012268443 -0.032153611 0.000879820 -0.008328128 -0.004851426 0.006525158 -0.057309782 -0.030320718 0.035398497 0.058227280 0.028086837 -0.010498283 -0.014613640 -0.006758116 -0.007588730 0.005350936 0.003716975 -0.013467341 -0.003963306 0.002455416 -0.005561242 0.006707899 0.004644184 0.003328804 -0.000860932 -0.000886283 -0.003548982 -0.006337098 -0.002802668 -0.002637447 -0.014360351 -0.007271576 0.008541858 0.013209816 0.002429865 -0.017146917 0.053390814 0.029510848 0.000894602 -0.003407678 -0.001893869 -0.025746488 -0.039857027 -0.018873872 -0.016163180 0.008351923 0.005653155 0.008082396 -0.010706174 0.020269865 -0.001305077 0.000571390 0.000330736 0.002050491 0.000597663 -0.000475677 0.001336203 0.002421636 0.001166456 0.003429556 -0.000646094 0.002639980 0.002030896 -0.000736936 -0.000560029 -0.004480767 0.000458466 0.001424897 0.002564588 0.007261762 0.003563463 -0.001615075 0.001003978 0.000306600 -0.001541991 0.000658998 0.000851101 -0.001353225 -0.004437111 0.000667352 0.004308771 -0.001688642 -0.001228137 -0.001704049 -0.002142747 -0.003776450 -0.002030371 -0.004766252 -0.000043420 -0.000972876 0.003234986 0.004987082 0.003104718 0.000445907 -0.000808957 0.058227280 0.014934332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1143.74098818780 -1143.74102856570 -0.000040377894 -1143.74102824952 0.000000316177 -1143.74103025421 -0.000002004694 -1143.74103011787 0.000000136341 -1143.74103050922 -0.000000391351 -1143.74103075513 -0.000000245906 -1143.74103075749 -0.000000002361 -1143.74103075806 -0.000000000564 -1143.74103075811 -0.000000000053 -1143.74103075814 -0.000000000029 -1143.74103075813 0.000000000005 -1143.74103076 12 1.139120054227e+03 -5.222196626216e+03 1.671527864738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 0.74104 1.22735 0.97789 1.00789 1.07327 0.87057 1.78992 1.81161 1.79365 0.21251 0.20928 0.21201 0.58734 0.86327 0.63408 0.36236 0.93835 0.51353 1.13228 0.85937 0.94633 0.88370 1.00094 1.18562 1.26770 0.18636 0.34812 0.45598 1.13252 0.85917 0.97379 0.85858 1.28195 1.04545 1.05585 0.43256 0.25279 0.36925 1.13255 0.85914 0.97956 0.85665 1.19846 1.13219 1.03864 0.31633 0.35855 0.32700 1.15925 0.83102 0.82510 0.71162 0.94309 1.03408 1.09120 0.09822 0.20359 0.31506 1.17444 0.81395 0.75934 0.38026 0.90846 0.86176 0.79489 -0.25713 -0.07651 0.10308 1.17443 0.81393 0.73525 0.68125 0.82942 0.89344 0.84279 0.05590 0.19856 0.20436 1.17447 0.81399 0.77613 0.31487 0.71597 0.94055 0.86927 -0.08321 -0.02689 0.12048 1.17434 0.81398 0.74891 0.58374 0.91997 0.89203 0.82051 0.11768 0.24835 0.23251 1.17442 0.81401 0.75567 0.53628 0.91573 0.88419 0.80357 -0.05880 0.14821 0.21686 1.17434 0.81409 0.75115 0.54801 0.92498 0.89414 0.81306 0.02421 0.17389 0.21095 1.17418 0.81432 0.72246 0.72915 0.92917 0.88911 0.91803 0.23589 0.18954 0.21236 1.17450 0.81431 0.79997 0.13934 0.83152 0.83217 0.80294 0.07562 0.09148 0.13195 1.17424 0.81436 0.73296 0.71191 0.84380 0.90435 0.94374 0.11780 0.16054 0.20671 1.17463 0.81417 0.79799 0.24939 0.90918 0.77655 0.76408 0.04831 0.12934 0.11992 1.17419 0.81428 0.72704 0.71759 0.86718 0.93424 0.93734 0.14228 0.21658 0.22313 1.17429 0.81438 0.72278 0.81796 0.92987 0.94329 0.81190 0.23047 0.24538 0.15129 0.50960 0.20970 0.51328 0.22915 0.50635 0.19345 0.50755 0.26026 0.50495 0.24417 0.51033 0.25705 0.50340 0.21359 0.51171 0.25373 0.51159 0.25095 0.50522 0.25532 0.50509 0.22765 0.50492 0.25818 0.50729 0.22394 0.50976 0.22498 0.50678 0.23866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.174106 -0.266409 -0.261914 -0.199056 -0.212226 0.537472 -0.429326 0.384367 -0.552012 -0.190150 -0.328822 -0.814205 0.306210 -0.610401 0.216447 -0.753856 -0.841622 0.280699 0.257572 0.300195 0.232192 0.250878 0.232615 0.283016 0.234563 0.237452 0.239459 0.267268 0.236901 0.268769 0.265261 0.254561 0.00000 -1.27656093e+00 -2.83584618e-03 3.29263081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2447 -0.0072 0.8369 3.3509 -76.6674 -109.3593 -111.5105 1.2494 10.4231 -1.4450 22.5117 -10.1802 -12.3314 1.2494 10.4231 -1.4450 -245.4158 91.6510 5.4229 -25.6071 5.2933 56.4254 -34.8626 20.0908 5.1478 8.9271 -6848.7753 -966.9141 -584.9238 -44.0382 437.2292 -50.7031 -201.8867 252.4054 -208.1128 -1426.8265 -1409.1402 -249.4697 -87.6253 71.1145 -2.1467 0 -1143.7410308 3.435E-9 1.356E-5 16.7368747,-7.5687646,-9.1681101,0.9289243,7.7493479,-1.0743085 C01 [X(C12H15N1O3S1)] -1.2765609 -0.0028358 0.3292631 @ 0.000010276 0.000019152 -0.000030718 -0.000033984 -0.000023339 0.000015035 0.000001666 0.000017974 -0.000000894 0.000003712 0.000012393 -0.000005599 -0.000002097 0.000019035 0.000012054 0.000037972 -0.000003905 -0.000006246 -0.000012618 0.000004386 -0.000000838 0.000025336 0.000005954 -0.000015926 -0.000022373 0.000014741 0.000010174 0.000000208 -0.000017008 0.000006823 -0.000017386 -0.000013841 0.000021025 -0.000009559 -0.000012138 0.000002086 0.000047892 -0.000020191 -0.000012167 -0.000003980 -0.000012011 0.000004989 -0.000007802 -0.000024750 -0.000002126 0.000003051 -0.000001079 -0.000021551 0.000013923 -0.000015911 0.000040846 -0.000003865 -0.000001252 -0.000003820 0.000003351 -0.000000168 0.000007479 -0.000007070 -0.000002920 -0.000001578 -0.000002760 0.000019287 0.000001082 0.000001018 0.000001567 0.000003041 -0.000004068 0.000010073 -0.000014770 0.000005212 0.000001611 0.000001660 0.000001501 -0.000011038 -0.000006187 0.000002982 0.000002534 0.000004841 -0.000005242 0.000002620 -0.000003725 -0.000002421 0.000002805 -0.000009477 -0.000006714 -0.000000062 -0.000012470 -0.000006257 0.000007086 0.000006984 -0.000006597 0.000009848 -0.000003035 -0.000003305 0.000008548 0.000013009 238.19829999999985 AuxInfo=1/0/N:12,16,14,17,11,10,9,6,15,8,7,13,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32SOO1O1NC3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2;s6s8;s7;s8s10;s6;s2s3s5;s5;s4s5;s15;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000201260 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:12,16,14,17,11,10,9,6,15,8,7,13,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32SOO1O1NC3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2;s6s8;s7;s8s10;s6;s2s3s5;s5;s4s5;s15;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25267.inp" -scrdir="/scratch/" chk=000201260-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 000201260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000163 0.000041 0.089338 0.030476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001645e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.8076783227 208 480 208 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:12,16,14,17,11,10,9,6,15,8,7,13,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32SOO1O1NC3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2;s6s8;s7;s8s10;s6;s2s3s5;s5;s4s5;s15;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075221 0.000000 7.028153 2.350790 0.000000 8.120276 2.652123 4.169479 0.000000 8.316556 2.307556 2.356007 2.376990 0.000000 2.873847 3.691263 5.345672 5.375031 5.973738 0.000000 1.849660 4.227043 5.314984 6.328292 6.473535 1.427324 0.000000 4.652018 1.430259 2.940345 3.815846 3.678330 2.456796 2.804840 0.000000 4.166911 2.360922 4.300738 4.006632 4.612496 1.414976 2.433995 1.409540 0.000000 2.799117 3.770181 4.275660 6.191939 5.826801 2.465874 1.414052 2.412086 2.803779 0.000000 4.139758 2.528254 2.906446 5.074982 4.448551 2.879792 2.468929 1.411483 2.465122 1.412437 0.000000 3.238080 4.887608 6.758521 6.067471 7.097391 1.516291 2.581869 3.837880 2.534193 3.872266 4.395703 0.000000 7.032928 1.382320 1.254499 2.963972 1.422914 4.911084 5.213265 2.487555 3.661369 4.451245 3.056532 6.191310 0.000000 9.479476 3.647291 2.768585 3.683853 1.486974 7.317863 7.666179 4.924489 5.999100 6.840265 5.429738 8.514887 2.456576 0.000000 8.730574 2.776654 3.670792 1.253900 1.440345 6.110182 6.890518 4.161031 4.700443 6.515950 5.241071 6.983571 2.539921 2.530386 0.000000 10.214665 4.232706 4.852786 2.431212 2.499587 7.557289 8.376722 5.640288 6.145104 7.994270 6.694084 8.349115 3.852203 2.842551 1.527320 0.000000 1.892668 6.741052 7.691610 8.424989 8.884023 3.522241 2.877851 5.383393 4.772032 3.828430 5.025394 3.547032 7.664466 10.088905 9.175059 10.684084 0.000000 5.059454 2.500405 4.740686 3.369291 4.492217 2.188450 3.439664 2.155266 1.094458 3.897547 3.437848 2.752198 3.851752 5.957621 4.247163 5.599244 5.523815 0.000000 2.878583 4.683424 4.754122 7.169756 6.581883 3.448991 2.165958 3.409062 3.898161 1.094481 2.170467 4.745416 5.167796 7.448260 7.403571 8.863359 3.953808 4.992020 0.000000 4.984805 2.821662 2.266218 5.371139 4.250154 3.969782 3.459516 2.186164 3.454928 2.187489 1.090002 5.485628 2.837554 4.965842 5.293044 6.665379 5.869600 4.334660 2.517056 0.000000 3.612762 5.338269 7.148087 6.244176 7.445005 2.176445 3.117588 4.341492 3.067008 4.381434 4.908269 1.107616 6.582743 8.874589 7.253364 8.625727 3.311584 3.180135 5.213691 5.977755 0.000000 2.763725 5.743032 7.496707 7.104382 8.007225 2.169595 2.741099 4.588982 3.405190 4.127391 4.910505 1.103894 7.026876 9.390269 7.971693 9.334346 3.278090 3.747571 4.828112 5.983027 1.783272 0.000000 4.240242 4.867926 6.970223 5.710768 6.966734 2.172618 3.443644 4.069283 2.681985 4.604760 4.885982 1.103288 6.235266 8.418977 6.674913 7.931819 4.642545 2.492521 5.554916 5.953684 1.778678 1.797499 0.000000 9.204719 3.783415 2.223530 4.456376 2.102887 7.310930 7.452620 4.857857 6.093848 6.464998 5.072932 8.625204 2.441111 1.099182 3.420900 3.926400 9.871467 6.246984 6.934753 4.420359 9.014387 9.431824 8.650586 0.000000 10.103384 4.217311 3.575285 4.111236 2.143694 7.891853 8.290822 5.536697 6.552729 7.494880 6.088478 9.042631 3.192075 1.103053 2.878592 2.743960 10.842060 6.438168 8.113563 5.640751 9.487016 9.889766 8.846698 1.795712 0.000000 10.162411 4.365988 3.460324 3.920805 2.145900 7.969841 8.351406 5.632961 6.647390 7.551734 6.162354 9.122216 3.192660 1.103165 2.814235 2.866940 10.605937 6.545793 8.156471 5.707974 9.369525 10.051701 9.036790 1.786158 1.800537 0.000000 10.872089 4.873218 5.070500 3.130395 2.848829 8.287693 9.028660 6.272763 6.883386 8.553220 7.219747 9.138147 4.247810 2.753019 2.193380 1.105070 11.247638 6.406083 9.364327 7.079507 9.341533 10.145102 8.795538 3.830272 2.758801 2.364010 0.000000 10.531931 4.770983 5.745013 2.516792 3.405728 7.763111 8.728123 6.108249 6.380766 8.511542 7.290249 8.371518 4.649002 3.928602 2.133362 1.099522 10.925862 5.671573 9.447823 7.397339 8.595361 9.378166 7.845911 5.004161 3.820101 3.896682 1.790450 0.000000 10.511979 4.515610 5.013652 3.194142 2.771792 7.914634 8.679900 5.930081 6.508945 8.234580 6.911396 8.750091 4.088481 2.842911 2.192122 1.104671 11.157277 6.015933 9.066537 6.813139 9.148063 9.671944 8.298902 3.871993 2.328527 3.111734 1.784084 1.798360 0.000000 2.489817 6.514948 7.201694 8.213135 8.522980 3.774448 3.020949 5.203404 4.814920 3.630574 4.729490 4.112688 7.285381 9.650758 8.899466 10.421309 1.100180 5.620421 3.666686 5.456107 3.802877 4.081031 5.202487 9.379279 10.476595 10.099141 10.890793 10.727809 10.938208 0.000000 2.500631 6.624016 7.849900 8.017819 8.765125 3.273022 3.100227 5.350918 4.504022 4.254175 5.282673 2.922184 7.653063 10.057102 8.883706 10.361364 1.100474 5.073251 4.623627 6.224249 2.437616 2.764705 3.962749 9.958834 10.795375 10.537039 10.955583 10.498445 10.886901 1.808890 0.000000 2.438647 7.819255 8.709084 9.520990 9.969273 4.534581 3.833449 6.444771 5.832682 4.735511 6.009217 4.404512 8.730783 11.156283 10.274855 11.783355 1.101574 6.572706 4.691596 6.807147 4.155563 3.935733 5.468976 10.905832 11.907443 11.678719 12.348692 12.019295 12.247182 1.804520 1.801688 0.000000 C12H15NO3S 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 0 238.19829999999985 AuxInfo=1/0/N:12,16,14,17,11,10,9,6,15,8,7,13,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:32SOO1O1NC3C3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2;s6s8;s7;s8s10;s6;s2s3s5;s5;s4s5;s15;s1;s9;s10;s11;s12;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0940684 0.1688847 0.1512067 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= 9316 NPrTT= 46761 LenC2= 7961 LenP2D= 25351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.17D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1143.30111084759 -1143.03912189747 0.261988950127 -1143.58310602651 -0.543984129040 -1143.67763478543 -0.094528758926 -1143.71824158433 -0.040606798900 -1143.73837898054 -0.020137396212 -1143.74086658666 -0.002487606114 -1143.74098116898 -0.000114582323 -1143.74100641491 -0.000025245926 -1143.74100784958 -0.000001434677 -1143.74099886266 0.000008986927 -1143.74099896408 -0.000000101419 -1143.74099910045 -0.000000136376 -1143.74099932185 -0.000000221395 -1143.74099935560 -0.000000033758 -1143.74099935723 -0.000000001629 -1143.74099935733 -0.000000000098 -1143.74099935733 0.000000000004 -1143.74099935732 0.000000000004 -1143.74099936 19 1.139120093525e+03 -5.222196590929e+03 1.671527819724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 3.93D+02 7.96D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 1.56D+02 2.20D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 4.91D-01 5.97D-02. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 1.89D-04 1.14D-03. 68 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 3.22D-08 2.05D-05. 10 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 2.80D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 8.41D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.525 4.127 163.327 8.432 1.636 96.924 387.926 14.263 345.303 12.663 6.345 160.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.500S Sat Nov 4 05:42:40 2017 -88.07805 -18.82495 -18.76994 -18.75783 -14.06747 -10.07150 -10.02725 -9.97727 -9.94618 -9.93296 -9.92676 -9.91663 -9.91617 -9.91275 -9.90932 -9.90841 -9.89156 -7.67886 -5.70244 -5.69758 -5.68735 -1.03784 -0.96906 -0.95778 -0.87425 -0.79226 -0.72802 -0.70361 -0.69879 -0.68266 -0.65700 -0.62800 -0.61066 -0.58102 -0.55943 -0.54283 -0.49312 -0.46049 -0.45218 -0.44680 -0.43577 -0.42383 -0.41595 -0.40874 -0.39079 -0.38995 -0.38321 -0.38124 -0.37723 -0.37423 -0.36980 -0.36738 -0.35890 -0.34740 -0.34082 -0.33278 -0.32548 -0.32318 -0.31062 -0.29284 -0.27460 -0.24814 -0.24257 -0.22571 -0.21896 -0.21445 -0.18954 -0.07657 -0.04457 -0.04218 -0.00943 0.02147 0.02874 0.04496 0.06352 0.08098 0.09047 0.09444 0.10532 0.10836 0.12449 0.12627 0.12698 0.13481 0.13620 0.14359 0.15471 0.16325 0.16780 0.17394 0.18007 0.18397 0.18542 0.18995 0.20490 0.21538 0.21883 0.22654 0.23421 0.24544 0.24814 0.25453 0.25824 0.26526 0.26982 0.27420 0.27949 0.29515 0.30243 0.30628 0.31395 0.31995 0.33999 0.34445 0.34959 0.35804 0.36309 0.36446 0.38075 0.38461 0.38931 0.39742 0.40752 0.41349 0.41922 0.42576 0.44086 0.45294 0.46487 0.46794 0.49093 0.49591 0.51019 0.51746 0.52645 0.56414 0.57866 0.60158 0.61253 0.62963 0.63468 0.63864 0.65630 0.66784 0.70041 0.70748 0.71934 0.74239 0.76117 0.78937 0.80216 0.81939 0.82682 0.83635 0.87552 0.88821 0.89888 0.91046 0.92221 0.94373 0.95851 0.97433 0.99492 1.00605 1.01997 1.04070 1.04684 1.06309 1.07303 1.07939 1.08709 1.09610 1.11837 1.12466 1.13280 1.14250 1.18404 1.22679 1.27535 1.28532 1.30695 1.37227 1.41277 1.44493 1.63490 1.67340 1.71996 5.15247 5.18714 5.21208 7.47117 22.28651 22.35858 22.38627 22.52207 22.53562 22.54734 22.57708 22.60539 22.63027 22.66378 22.69904 22.78733 31.46822 41.50344 41.52611 41.53124 191.72188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.174062 -0.266450 -0.261888 -0.199141 -0.212088 0.537468 -0.429333 0.384661 -0.551976 -0.190164 -0.328998 -0.814248 0.306049 -0.610424 0.216487 -0.753797 -0.841578 0.280672 0.257572 0.300252 0.232199 0.250897 0.232611 0.283011 0.234553 0.237441 0.239424 0.267263 0.236877 0.268756 0.265263 0.254564 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 O O O N C C C C C C C C C C C C 0.174062 -0.266450 -0.261888 -0.199141 -0.212088 0.537468 -0.429333 0.384661 -0.271304 0.067408 -0.028746 -0.098541 0.306049 0.144581 0.216487 -0.010232 -0.052994 0.00000 -1.29433694e+00 1.46630331e-01 2.04113677e-01 2.56525488e+02 4.12714684e+00 1.63326608e+02 8.43159166e+00 1.63616154e+00 9.69239397e+01 -17.7908 -7.6295 -5.1831 -0.0019 -0.0015 -0.0008 7.7947 26.8541 41.7298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0440 26.8454 41.7230 53.1538 71.0874 74.8352 84.7363 101.7426 109.9885 146.8871 174.7705 181.9503 188.3979 212.1025 241.2094 257.5309 271.7697 309.6572 356.7953 375.2663 397.9206 416.2543 451.6671 466.4411 531.6257 544.0975 569.5588 574.9918 593.5522 641.1202 652.4348 700.7347 720.4613 729.2784 763.2265 838.9992 894.4810 904.9962 949.6689 962.1967 967.3025 987.6366 988.2841 1006.9594 1030.1287 1031.1602 1047.1191 1104.4008 1113.9182 1123.1270 1131.7745 1166.4727 1219.7213 1236.1880 1264.4251 1278.2092 1336.0730 1366.0180 1375.9175 1392.9813 1404.5902 1427.1116 1444.2801 1445.7759 1453.7070 1460.2529 1461.8911 1467.8744 1478.5096 1480.9267 1499.2927 1565.3500 1608.4651 1616.0203 1640.9152 2975.2173 2994.4900 3001.9741 3010.0362 3057.0898 3081.5997 3090.2763 3092.9982 3131.0038 3132.2849 3134.9611 3135.2709 3153.3989 3159.9374 3210.3103 4.2088 5.1560 4.7327 3.5109 3.7440 2.8298 1.3462 2.7011 1.2076 1.1972 4.7329 2.2918 1.6736 2.7505 3.8620 3.7919 4.6534 5.1183 5.0058 4.2559 4.1632 6.1967 2.9257 3.9596 5.4440 5.1220 3.0338 3.8027 4.3528 6.8125 7.0375 10.0875 3.5991 6.3876 7.5090 1.3387 3.7966 1.4531 2.7894 1.1899 1.3233 1.4793 1.3909 1.7591 1.7179 5.2049 1.5530 3.1699 1.6157 1.6133 1.6064 2.5030 2.9580 6.9512 1.4428 3.4874 1.1356 8.9014 1.2305 1.2211 3.2046 1.1587 1.0676 1.0801 1.8410 1.1496 1.0491 1.1427 1.0539 1.1499 1.0465 6.2537 7.1875 9.5280 9.3659 1.0390 1.0377 1.0348 1.0279 1.0939 1.0979 1.1031 1.1001 1.1043 1.0990 1.0992 1.1052 1.0911 1.0927 1.0948 0.0001 0.0022 0.0049 0.0058 0.0111 0.0093 0.0057 0.0165 0.0086 0.0152 0.0852 0.0447 0.0350 0.0729 0.1324 0.1482 0.2025 0.2892 0.3755 0.3531 0.3884 0.6326 0.3517 0.5076 0.9065 0.8934 0.5798 0.7407 0.9035 1.6498 1.7650 2.9184 1.1007 2.0016 2.5771 0.5552 1.7897 0.7012 1.4822 0.6491 0.7295 0.8502 0.8004 1.0509 1.0741 3.2608 1.0032 2.2780 1.1812 1.1990 1.2123 2.0066 2.5928 6.2586 1.3591 3.3570 1.1944 9.7864 1.3725 1.3960 3.7250 1.3904 1.3121 1.3302 2.2922 1.4442 1.3209 1.4507 1.3574 1.4859 1.3860 9.0284 10.9560 14.6604 14.8585 5.4190 5.4826 5.4942 5.4869 6.0233 6.1427 6.2066 6.2009 6.3786 6.3530 6.3647 6.4007 6.3925 6.4283 6.6478 1.2389 2.1881 6.5255 2.2109 3.0088 0.1969 0.4783 0.3838 0.3829 1.0096 1.3665 1.2354 0.7679 0.5362 2.0725 0.8509 2.2053 7.9447 4.9629 3.5654 11.0122 0.4449 7.5149 2.6609 4.6831 0.7730 4.1435 7.7705 25.8957 0.4018 2.2895 18.5976 0.5962 1.8893 5.2414 40.6810 16.0705 24.0465 17.5856 11.6916 1.2866 97.0682 7.5034 16.7999 7.9954 45.6498 11.2368 23.3658 256.6911 220.2625 38.8317 283.6666 167.9391 282.2399 47.9027 396.6068 0.5695 11.9567 54.7818 17.0411 17.4082 77.9200 11.9289 21.9751 34.2324 33.4082 12.3663 16.1240 30.6272 61.9874 33.1764 21.5547 53.7413 198.8495 223.8336 23.8994 1.0339 61.7337 35.2695 19.9627 8.3143 27.5527 9.0542 15.5333 1.6197 7.0142 12.9419 4.5738 0.7798 2.1884 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.07 0.00 -0.01 -0.02 -0.04 -0.03 -0.16 0.05 -0.05 0.18 0.00 0.01 -0.04 0.00 -0.02 -0.09 0.00 -0.01 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.10 0.00 -0.01 0.13 0.00 -0.01 0.11 0.00 -0.02 -0.21 -0.01 -0.02 -0.08 -0.02 0.03 -0.15 0.02 0.00 0.10 0.03 0.06 0.15 -0.02 0.16 0.01 0.00 -0.02 -0.19 0.00 -0.01 0.22 0.00 -0.01 0.17 0.03 0.05 -0.24 -0.01 -0.07 -0.22 -0.01 -0.06 -0.25 -0.04 0.02 -0.29 -0.04 0.16 -0.11 0.00 -0.09 -0.12 0.02 -0.04 0.08 0.05 0.05 0.31 0.03 0.21 0.09 -0.04 0.25 0.08 0.00 0.18 -0.10 -0.02 0.15 0.04 0.00 -0.05 -0.11 0.01 0.07 0.22 -0.02 0.01 -0.04 -0.13 0.01 0.06 -0.02 0.00 -0.04 0.03 0.00 0.06 0.01 -0.01 0.03 0.01 0.03 0.17 0.03 0.02 0.13 -0.01 0.00 0.10 -0.01 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