Gaussian 09 GINC-KIMIK2125 CBGUSER 000118391 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.17569999999984 0 1 AuxInfo=1/0/N:16,17,15,12,13,10,8,9,11,14,7,6,4,5,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;;s8s9;s2s9;s8;s11s12;s3s6s9;s3;s15;s2;s10;s12;s13;s7;s7;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30523.inp" -scrdir="/scratch/" chk=000118391.chk nprocshared=8 mem=28GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000118391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 9 10 11 12 12 13 15 15 15 16 16 16 17 17 17 4 5 7 8 11 17 14 15 14 21 22 10 12 10 11 14 18 13 13 19 20 16 23 24 25 26 27 28 29 30 1.4562 1.4562 1.7086 1.7462 1.3629 1.426 1.3675 1.4317 1.2371 1.0273 1.0273 1.3949 1.3948 1.3949 1.3948 1.4563 1.0869 1.3948 1.395 1.0863 1.0867 1.5138 1.0956 1.0956 1.0935 1.095 1.0951 1.0945 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 11 14 1 1 21 1 1 10 10 10 11 8 8 9 2 2 9 8 8 13 11 11 12 3 3 6 3 3 3 16 16 23 15 15 15 25 25 26 2 2 2 28 28 29 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 7 8 7 8 8 17 15 21 22 22 10 12 12 11 14 14 9 18 18 9 13 13 13 19 19 12 20 20 6 9 9 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 119.7861 108.8247 108.3824 108.7172 108.5136 100.9836 117.0016 116.7883 117.6617 117.6529 113.8637 120.01 119.9861 120.0039 120.0057 119.1259 120.8684 119.9936 119.4492 120.5436 120.8791 119.1241 119.9968 119.9963 121.2502 118.7522 120.0037 120.4041 119.592 124.1363 111.4975 124.3662 109.0093 109.383 109.3776 109.8324 109.8367 109.3864 110.9669 110.5986 110.5862 108.8555 108.8592 106.8605 110.3554 108.2396 110.9331 108.6263 110.0008 108.6189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 8 8 4 4 5 5 7 7 17 17 11 11 11 15 15 14 14 14 1 1 12 12 1 1 10 10 11 11 14 14 10 10 14 14 10 10 11 11 2 2 9 9 8 8 19 19 3 3 3 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 17 17 17 14 14 15 15 15 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 22 21 22 21 22 10 12 10 12 10 12 9 13 28 29 30 6 9 16 23 24 9 18 9 18 13 19 13 19 8 18 8 18 2 13 2 13 3 6 3 6 12 20 12 20 11 20 11 20 25 26 27 25 26 27 25 26 27 -5.0387 137.1758 -137.0787 5.1359 108.8875 -108.8979 24.2807 -155.7445 155.8345 -24.1907 -89.9784 89.9963 -90.0029 90.0117 -63.9946 177.2575 58.1809 -0.003 -179.9365 -179.9996 -59.8933 59.8921 179.9934 1.331 0.0187 -178.6437 -179.9896 -0.3991 -0.0149 179.5757 -0.0087 178.6388 179.9958 -1.3567 -179.9904 -0.005 0.0051 179.9904 -30.0655 150.0011 149.939 -29.9943 179.9944 0.1231 0.0088 -179.8625 0.0011 179.8735 -179.5996 0.2727 179.9765 -59.1089 59.0654 60.1478 -178.9375 -60.7632 -60.1989 60.7158 178.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7741 LenP2D= 24898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00532 0.00585 0.00981 0.01106 0.01273 0.01379 0.01763 0.02016 0.02117 0.02148 0.02158 0.02160 0.02175 0.02228 0.02568 0.03737 0.04120 0.05287 0.05510 0.05630 0.05727 0.05824 0.10212 0.10533 0.10683 0.10859 0.11287 0.13077 0.13548 0.13805 0.15657 0.15917 0.15954 0.15975 0.16002 0.16020 0.16047 0.16129 0.16260 0.16724 0.18396 0.20100 0.21609 0.22090 0.22558 0.24283 0.24650 0.24871 0.24930 0.25120 0.25575 0.26033 0.26398 0.28026 0.31304 0.34101 0.34176 0.34237 0.34266 0.34357 0.34467 0.34636 0.34886 0.35203 0.35271 0.35312 0.38122 0.39254 0.41158 0.41986 0.42464 0.42481 0.43198 0.44742 0.45995 0.46481 0.48035 0.50066 0.51667 0.53792 0.85226 0.92847 0.95263 RFO step: Lambda=-2.25595886D-07. 1 2 3 0.00216861 0.00000435 0.00000000 0.00000387 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.07876 3.07964 3.48311 3.53903 2.61805 2.79080 2.63788 2.82803 2.37802 1.95336 1.95356 2.63173 2.66326 2.69329 2.71378 2.82077 2.06633 2.69489 2.64486 2.06773 2.06610 2.88111 2.08851 2.08803 2.08850 2.08454 2.08481 2.09013 2.07968 2.07835 2.15897 1.86182 1.88084 1.84550 1.87768 1.80944 2.14129 2.02613 1.88574 1.87912 1.97555 2.06688 2.06619 2.15007 2.06291 2.04604 2.16709 2.08917 2.11128 2.08272 2.23090 1.96112 2.09098 2.05132 2.10771 2.12317 2.11960 2.04604 2.11705 2.13576 1.94379 2.20204 1.86137 1.88831 1.88859 1.96853 1.96674 1.88728 1.91374 1.93697 1.93829 1.89177 1.89096 1.89088 1.93018 1.82068 1.92427 1.92251 1.91776 1.94674 0.04534 2.18469 -2.28167 -0.14232 2.02838 -2.11546 0.34957 -2.78281 2.71370 -0.41868 -1.61973 1.53108 -0.48937 2.63131 -0.59306 -2.65963 1.53141 -0.04042 3.04403 -3.14103 -1.01890 1.02199 -3.13656 0.01192 -0.00466 -3.13935 3.10253 0.00787 -0.02938 -3.12404 0.05664 -3.09173 -2.96220 0.17261 3.04446 -0.07485 -0.22910 2.93478 -0.48244 2.59936 2.78994 -0.41145 -3.08036 0.02756 0.04220 -3.13307 0.00999 -3.09656 3.10420 -0.00235 3.14151 -1.05224 1.05225 1.07110 -3.12265 -1.01816 -1.07194 1.01750 3.12199 -0.00005 -0.00009 0.00009 0.00010 0.00002 -0.00011 0.00001 0.00000 -0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00007 -0.00002 -0.00005 0.00004 -0.00004 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00006 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00018 -0.00022 0.00026 0.00031 -0.00008 0.00010 0.00014 0.00009 -0.00002 -0.00013 -0.00013 -0.00007 0.00003 0.00002 -0.00006 -0.00013 -0.00001 0.00004 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 0.00011 0.00021 -0.00013 -0.00024 0.00002 0.00002 0.00014 -0.00008 0.00027 0.00009 0.00064 -0.00003 -0.00007 0.00009 0.00005 0.00013 -0.00018 -0.00012 0.00012 0.00000 -0.00016 0.00010 0.00004 0.00001 -0.00004 0.00003 -0.00009 0.00002 0.00007 0.00009 0.00008 -0.00018 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00006 -0.00003 0.00021 -0.00025 0.00008 -0.00210 -0.00111 -0.00222 -0.00123 -0.00216 -0.00117 -0.00070 -0.00075 -0.00064 -0.00069 -0.00090 -0.00094 0.00258 0.00191 -0.00019 -0.00044 -0.00056 0.00006 -0.00017 0.00020 0.00019 0.00021 -0.00002 0.00007 0.00003 0.00012 -0.00004 -0.00016 -0.00009 -0.00021 0.00013 0.00004 0.00020 0.00011 -0.00094 -0.00023 -0.00099 -0.00028 -0.00077 -0.00101 -0.00072 -0.00095 0.00078 0.00077 0.00017 0.00016 -0.00001 0.00000 0.00011 0.00012 -0.00009 -0.00007 -0.00010 -0.00008 -0.00006 -0.00009 -0.00006 -0.00005 -0.00008 -0.00007 -0.00013 0.00002 0.00026 -0.00002 -0.00030 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00006 0.00003 0.00004 -0.00004 0.00051 -0.00011 -0.00042 0.00015 -0.00011 0.00002 -0.00010 0.00008 -0.00031 -0.00021 -0.00006 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00005 -0.00009 0.00004 0.00000 0.00007 -0.00006 -0.00004 0.00008 -0.00005 -0.00010 0.00001 0.00010 -0.00005 0.00003 -0.00011 0.00007 0.00001 0.00005 -0.00005 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00013 0.00001 0.00000 0.00002 0.00007 -0.00310 -0.00349 -0.00311 -0.00351 -0.00307 -0.00346 -0.00089 -0.00087 -0.00091 -0.00088 -0.00137 -0.00134 0.00083 0.00095 -0.00088 -0.00082 -0.00083 -0.00012 0.00004 0.00039 0.00047 0.00048 -0.00002 0.00002 -0.00005 -0.00001 -0.00003 -0.00014 0.00000 -0.00011 0.00014 0.00010 0.00017 0.00013 -0.00006 -0.00019 -0.00010 -0.00023 -0.00071 -0.00055 -0.00067 -0.00051 0.00004 0.00004 0.00015 0.00015 -0.00005 -0.00005 0.00006 0.00006 0.00012 0.00012 0.00014 0.00008 0.00008 0.00010 -0.00004 -0.00005 -0.00003 -0.00025 -0.00035 0.00029 0.00056 -0.00009 -0.00019 0.00013 0.00009 -0.00001 -0.00011 -0.00009 -0.00007 0.00000 0.00001 -0.00002 -0.00009 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00008 0.00072 -0.00024 -0.00066 0.00017 -0.00009 0.00016 -0.00018 0.00035 -0.00022 0.00044 -0.00008 -0.00006 0.00014 0.00003 0.00013 -0.00017 -0.00015 0.00011 0.00004 -0.00010 0.00001 0.00008 0.00001 0.00003 -0.00003 -0.00013 0.00011 0.00002 -0.00001 0.00009 -0.00008 -0.00002 0.00001 -0.00010 0.00005 -0.00003 0.00006 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00007 -0.00002 0.00021 -0.00023 0.00015 -0.00520 -0.00461 -0.00533 -0.00473 -0.00523 -0.00463 -0.00160 -0.00162 -0.00155 -0.00157 -0.00226 -0.00228 0.00341 0.00286 -0.00107 -0.00126 -0.00139 -0.00005 -0.00012 0.00059 0.00065 0.00068 -0.00004 0.00009 -0.00002 0.00011 -0.00007 -0.00030 -0.00009 -0.00032 0.00027 0.00014 0.00038 0.00024 -0.00101 -0.00042 -0.00109 -0.00051 -0.00148 -0.00155 -0.00139 -0.00146 0.00082 0.00081 0.00032 0.00031 -0.00006 -0.00006 0.00018 0.00018 0.00004 0.00005 0.00004 0.00000 0.00001 0.00000 -0.00011 -0.00009 -0.00010 3.07851 3.07929 3.48340 3.53959 2.61796 2.79060 2.63801 2.82812 2.37801 1.95325 1.95347 2.63165 2.66325 2.69331 2.71376 2.82069 2.06632 2.69489 2.64484 2.06771 2.06611 2.88107 2.08851 2.08802 2.08851 2.08453 2.08479 2.09015 2.07967 2.07837 2.15904 1.86254 1.88060 1.84484 1.87785 1.80935 2.14145 2.02595 1.88609 1.87889 1.97598 2.06680 2.06613 2.15021 2.06294 2.04617 2.16692 2.08902 2.11138 2.08276 2.23080 1.96113 2.09106 2.05133 2.10774 2.12314 2.11947 2.04615 2.11707 2.13575 1.94388 2.20196 1.86136 1.88832 1.88849 1.96858 1.96672 1.88735 1.91376 1.93697 1.93825 1.89177 1.89096 1.89089 1.93015 1.82061 1.92425 1.92273 1.91753 1.94689 0.04014 2.18009 -2.28700 -0.14706 2.02315 -2.12009 0.34797 -2.78443 2.71215 -0.42025 -1.62199 1.52879 -0.48596 2.63417 -0.59413 -2.66089 1.53001 -0.04047 3.04390 -3.14044 -1.01825 1.02268 -3.13661 0.01202 -0.00468 -3.13924 3.10246 0.00757 -0.02947 -3.12436 0.05691 -3.09160 -2.96182 0.17285 3.04345 -0.07527 -0.23019 2.93427 -0.48392 2.59780 2.78855 -0.41290 -3.07954 0.02837 0.04251 -3.13276 0.00992 -3.09662 3.10437 -0.00217 3.14155 -1.05219 1.05229 1.07110 -3.12264 -1.01816 -1.07204 1.01741 3.12189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000024 0.008918 0.002168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.667967e-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 1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 9 10 11 12 12 13 15 15 15 16 16 16 17 17 17 4 5 7 8 11 17 14 15 14 21 22 10 12 10 11 14 18 13 13 19 20 16 23 24 25 26 27 28 29 30 1.6292 1.6297 1.8432 1.8728 1.3854 1.4768 1.3959 1.4965 1.2584 1.0337 1.0338 1.3926 1.4093 1.4252 1.4361 1.4927 1.0935 1.4261 1.3996 1.0942 1.0933 1.5246 1.1052 1.1049 1.1052 1.1031 1.1032 1.1061 1.1005 1.0998 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 11 14 1 1 21 1 1 10 10 10 11 8 8 9 2 2 9 8 8 13 11 11 12 3 3 6 3 3 3 16 16 23 15 15 15 25 25 26 2 2 2 28 28 29 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 7 8 7 8 8 17 15 21 22 22 10 12 12 11 14 14 9 18 18 9 13 13 13 19 19 12 20 20 6 9 9 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 123.6997 106.6747 107.7644 105.7394 107.5831 103.6735 122.687 116.0887 108.045 107.6654 113.1905 118.4236 118.3839 123.1902 118.1962 117.2294 124.1651 119.7006 120.9673 119.3309 127.8213 112.3639 119.8042 117.5321 120.7629 121.6485 121.4439 117.2293 121.298 122.3701 111.3711 126.1676 106.6489 108.192 108.2082 112.7886 112.686 108.1335 109.6491 110.9802 111.0556 108.3903 108.3439 108.3392 110.5912 104.3172 110.2527 110.152 109.8797 111.54 -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 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 4 4 5 5 8 8 4 4 5 5 7 7 17 17 11 11 11 15 15 14 14 14 1 1 12 12 1 1 10 10 11 11 14 14 10 10 14 14 10 10 11 11 2 2 9 9 8 8 19 19 3 3 3 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 17 17 17 14 14 15 15 15 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 21 22 21 22 21 22 10 12 10 12 10 12 9 13 28 29 30 6 9 16 23 24 9 18 9 18 13 19 13 19 8 18 8 18 2 13 2 13 3 6 3 6 12 20 12 20 11 20 11 20 25 26 27 25 26 27 25 26 2.598 125.1737 -130.7301 -8.1544 116.2173 -121.207 20.0287 -159.4435 155.4838 -23.9884 -92.8036 87.7242 -28.0388 150.763 -33.9801 -152.3853 87.7431 -2.3156 174.4098 -179.9679 -58.3787 58.556 -179.7119 0.6832 -0.2668 -179.8717 177.7617 0.4511 -1.6836 -178.9943 3.2453 -177.1433 -169.7216 9.8898 174.4346 -4.2884 -13.1263 168.1506 -27.6419 148.9321 159.852 -23.5741 -176.4916 1.5789 2.4177 -179.5118 0.5721 -177.42 177.8574 -0.1347 179.9952 -60.2889 60.2896 61.3693 -178.9148 -58.3363 -61.4174 58.2985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.17569999999984 AuxInfo=1/0/N:16,17,15,12,13,10,8,9,11,14,7,6,4,5,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;;s8s9;s2s9;s8;s11s12;s3s6s9;s3;s15;s2;s10;s12;s13;s7;s7;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.898773 0.000000 5.196458 4.094183 0.000000 1.456185 6.510713 4.818403 0.000000 1.456203 6.505158 6.375440 2.519479 0.000000 6.274539 2.738980 2.302002 6.369559 7.348571 0.000000 1.708576 6.446125 5.877987 2.577853 2.576154 6.652659 0.000000 1.746224 4.152566 4.083547 2.602608 2.604744 4.759254 2.665600 0.000000 4.024212 2.398831 2.334673 4.335743 4.990731 2.384353 4.648743 2.415947 0.000000 2.726059 3.667170 2.714932 2.958625 3.854265 3.565385 3.455460 1.394858 1.394928 0.000000 4.535973 1.362924 3.582568 5.183011 5.185491 2.932040 5.142560 2.789749 1.394814 2.416057 0.000000 2.725694 3.653374 4.905082 3.852026 2.960751 5.055919 3.455306 1.394808 2.789672 2.415968 2.416024 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8.422646 3.865530 8.741658 6.017101 4.135648 5.467673 3.306952 5.544183 4.235307 4.217337 6.094228 7.388240 1.100520 6.236099 6.357648 4.144384 9.310873 9.389067 6.419222 5.605725 8.081137 7.330218 7.971609 1.809197 0.000000 7.432719 2.124877 4.055344 7.778348 8.320283 2.179130 8.107914 5.614197 3.324752 4.747448 3.019817 5.484467 4.322611 2.875730 4.579500 5.998108 1.099816 5.331267 6.464832 4.594152 8.521540 8.882905 4.744626 4.116399 6.614055 6.144460 6.584082 1.805615 1.819208 0.000000 0.5274803 0.2682464 0.1901943 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7678 LenP2D= 24565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.83764764262 -1215.70943383515 0.128213807477 -1216.20940055263 -0.499966717486 -1216.17949951033 0.029901042306 -1216.37394303854 -0.194443528215 -1216.45116196772 -0.077218929182 -1216.45546191946 -0.004299951738 -1216.45660500592 -0.001143086458 -1216.45669767820 -0.000092672280 -1216.45670203109 -0.000004352893 -1216.45670341224 -0.000001381153 -1216.45659763049 0.000105781752 -1216.45659790954 -0.000000279050 -1216.45659780964 0.000000099902 -1216.45659799727 -0.000000187629 -1216.45659800841 -0.000000011143 -1216.45659800905 -0.000000000642 -1216.45659800907 -0.000000000019 -1216.45659800914 -0.000000000063 -1216.45659800910 0.000000000034 -1216.45659801 20 1.213831851285e+03 -5.651959822684e+03 1.826083727878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 3758096384 MDV= 3539325566 LenX= 3539325566 LenY= 3539283509 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.07119397e-01 2.55196270e-01 3.45684162e-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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042791360 0.044379426 0.087990424 -0.008802687 0.016516496 0.023663412 0.021602187 -0.008264869 -0.011329699 -0.050402074 -0.156787517 -0.044103824 0.123731834 0.084216923 -0.081882990 -0.025360553 0.004704878 0.011397751 0.021913560 -0.008650771 0.046061068 -0.040547266 0.027078327 0.001795454 0.005466546 -0.012771004 -0.002815952 0.012030271 -0.009618393 0.001634364 0.006794266 0.007000565 -0.002618223 0.008875671 0.008924580 0.000188387 0.009700329 0.005079622 -0.001515455 0.000301586 0.006456520 0.003460488 -0.023217121 -0.016645511 0.002137173 0.008923469 -0.001180451 -0.003927331 -0.009857605 0.005219249 -0.012505675 -0.002815431 -0.004892583 -0.002461084 0.006882603 -0.000435053 -0.002241665 -0.002233047 0.005083972 0.000073955 -0.003224346 0.001785652 -0.004045075 -0.003252514 0.001602686 -0.004036241 -0.003958007 0.003123581 0.006658509 -0.005808686 0.005853683 0.000805150 -0.005878008 -0.002458855 0.001052566 -0.000175634 0.000020829 -0.006440484 0.003246141 -0.004465011 0.003362573 0.004876667 0.003760195 -0.008400804 -0.003056609 0.002013783 0.003871809 -0.002964183 -0.006650947 -0.005828583 0.156787517 0.029793146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.53325823988 -1216.53328948705 -0.000031247170 -1216.53328542869 0.000004058365 -1216.53329011244 -0.000004683758 -1216.53329026965 -0.000000157203 -1216.53329033381 -0.000000064159 -1216.53329034795 -0.000000014139 -1216.53329034874 -0.000000000799 -1216.53329034883 -0.000000000084 -1216.53329034883 -0.000000000007 -1216.53329035 10 1.211774481498e+03 -5.560875741687e+03 1.782162979276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 3758096384 MDV= 3539325566 LenX= 3539325566 LenY= 3539283509 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.313579 -18.816933 -18.814567 -18.773754 -18.770964 -18.770699 -14.034394 -10.046240 -10.005356 -9.967291 -9.964769 -9.955725 -9.955584 -9.947132 -9.946748 -9.935001 -9.902890 -7.904293 -5.923924 -5.922865 -5.921359 -1.020361 -0.990569 -0.984617 -0.941580 -0.888480 -0.822637 -0.817777 -0.739530 -0.727671 -0.705627 -0.668733 -0.630502 -0.612575 -0.586351 -0.556722 -0.525636 -0.503694 -0.484758 -0.480407 -0.464925 -0.461179 -0.450458 -0.444659 -0.427902 -0.419095 -0.413524 -0.399948 -0.395132 -0.390468 -0.382092 -0.367410 -0.360052 -0.358510 -0.351404 -0.328457 -0.317577 -0.312673 -0.287926 -0.277385 -0.268359 -0.262050 -0.257461 -0.247754 -0.245712 -0.243579 -0.239043 -0.222634 -0.101008 -0.088005 -0.078969 -0.039810 -0.011599 -0.003793 0.006851 0.025484 0.043573 0.052846 0.077401 0.079712 0.088159 0.101837 0.112781 0.120533 0.131514 0.139377 0.147046 0.154896 0.159541 0.163157 0.168195 0.176712 0.179709 0.191112 0.194222 0.211220 0.218629 0.230421 0.234132 0.244531 0.256626 0.262218 0.263826 0.269609 0.276849 0.286882 0.296943 0.308894 0.321232 0.325880 0.337224 0.341356 0.346682 0.363978 0.373263 0.376841 0.384744 0.387035 0.403904 0.414669 0.420401 0.432911 0.439854 0.449191 0.464203 0.475338 0.489987 0.492078 0.505562 0.522069 0.538363 0.554821 0.573353 0.579452 0.596074 0.606257 0.625616 0.655308 0.664617 0.691604 0.714606 0.719384 0.758091 0.765149 0.783680 0.786585 0.793627 0.810564 0.817325 0.844136 0.847984 0.862096 0.867170 0.880172 0.890702 0.912568 0.926550 0.928874 0.961417 0.968288 0.983339 0.999809 1.022419 1.044170 1.055726 1.061553 1.074666 1.078601 1.091418 1.106168 1.136962 1.166275 1.167571 1.212823 1.225910 1.259202 1.341118 1.399971 1.416310 1.522820 1.660074 1.731231 1.748330 5.035197 5.050377 5.094767 7.357036 22.245335 22.471550 22.480406 22.509754 22.536977 22.568329 22.611109 22.648456 22.680955 22.753067 31.377110 41.427164 41.436299 41.494826 41.534436 41.547048 191.598524 121.098358 29.115608 29.116330 29.116810 29.118895 29.118975 22.047624 15.956222 15.956742 15.959780 15.952494 15.958155 15.953569 15.954487 15.953199 15.953961 15.956509 18.407807 17.470079 17.476345 17.477321 2.472327 2.556005 2.553739 2.813297 2.839001 2.054696 1.617186 1.689781 1.769533 1.584390 1.912558 2.218404 1.763610 1.548752 1.651725 1.813829 1.531264 1.680195 1.555901 1.563152 1.600412 2.086721 1.236928 1.504609 1.524003 1.323347 2.211899 1.657259 1.841914 1.625035 1.495604 1.222126 1.238610 1.472453 1.258979 1.700777 1.956720 2.015432 1.965413 2.149897 1.504022 2.082688 2.264503 2.329699 2.193228 2.190586 1.925762 1.922086 3.092669 2.168208 2.176580 2.579863 2.759855 2.755985 2.100186 2.248110 1.268166 1.236557 1.816089 1.544758 1.188400 1.386092 1.410141 1.617920 1.473754 1.615581 1.181407 1.478190 1.308698 1.347735 1.443884 1.139363 1.598130 1.346044 1.441784 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1.211774481498D+03 PT4087.100S 2017-08-25T19:06:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 1.116234 -0.245751 -0.248927 -0.554323 -0.556000 -0.206978 -0.820117 -0.132314 0.169791 -0.304441 0.232763 -0.196969 -0.342424 0.138263 -0.222005 -0.678198 -0.527422 0.302266 0.279691 0.267183 0.355879 0.355316 0.228717 0.223291 0.216329 0.231998 0.230615 0.217724 0.247794 0.222014 0.00000 -18.77070 -14.03439 -10.04624 -10.00536 -9.96729 -9.96477 -9.95573 -9.95558 -9.94713 -9.94675 -9.93500 -9.90289 -7.90429 -5.92392 -5.92286 -5.92136 -1.02036 -0.99057 -0.98462 -0.94158 -0.88848 -0.82264 -0.81778 -0.73953 -0.72767 -0.70563 -0.66873 -0.63050 -0.61257 -0.58635 -0.55672 -0.52564 -0.50369 -0.48476 -0.48041 -0.46492 -0.46118 -0.45046 -0.44466 -0.42790 -0.41909 -0.41352 -0.39995 -0.39513 -0.39047 -0.38209 -0.36741 -0.36005 -0.35851 -0.35140 -0.32846 -0.31758 -0.31267 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22737 0.97785 1.00503 1.14561 0.58942 1.79785 1.79756 1.79520 0.20851 0.20814 0.21013 0.71577 0.71611 0.66922 0.41642 0.36211 0.47440 1.13229 0.85942 0.94267 0.89516 1.04120 1.16464 1.23143 0.19792 0.36622 0.42574 1.13240 0.85927 0.95004 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0.08382 0.04950 0.17358 1.17421 0.81437 0.72600 0.68454 0.92949 0.86650 0.92650 0.20892 0.12630 0.21172 1.17437 0.81430 0.75125 0.69955 0.74298 0.98122 0.90454 0.09064 0.20328 0.16367 0.50230 0.18054 0.50675 0.20708 0.50872 0.22100 0.48618 0.18024 0.48577 0.17815 0.51275 0.25467 0.51305 0.25942 0.50692 0.27962 0.50825 0.25748 0.50830 0.25865 0.51191 0.26975 0.51329 0.24998 0.50591 0.20851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.942240 -0.256691 -0.280346 -0.539102 -0.540393 -0.258303 -0.717008 -0.064630 0.142237 -0.307141 0.215775 -0.213772 -0.328576 0.193094 -0.217843 -0.668532 -0.525793 0.317163 0.286168 0.270276 0.333581 0.336074 0.232575 0.227523 0.213461 0.234274 0.233050 0.218340 0.236724 0.285578 0.00000 -1.33231189e+00 3.09800046e-02 4.66245354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3864 0.0787 1.1851 3.5886 -106.7469 -99.6712 -109.2208 7.5242 20.3939 -11.0848 -1.5340 5.5418 -4.0078 7.5242 20.3939 -11.0848 -136.9354 25.2509 17.8615 -52.1538 -12.8314 53.1424 -25.6752 -0.5579 14.1332 -11.1952 -4561.6803 -2281.3889 -366.7130 83.1006 256.1685 159.6515 -48.5825 -104.7349 9.6816 -974.7511 -771.5573 -433.8176 -105.3992 47.1929 -6.8172 0 -1216.5332903 7.87E-9 4.265E-5 -1.1404586,4.1201756,-2.979717,5.5940628,15.1623611,-8.2412747 C01 [X(C10H13N1O5S1)] -1.3323119 0.03098 0.4662454 @ 0.000100044 -0.000098622 -0.000145606 -0.000110596 0.000014739 -0.000046586 -0.000001493 -0.000011825 -0.000032429 0.000029419 0.000053825 -0.000011784 -0.000064258 -0.000039704 0.000063514 0.000000060 -0.000012539 -0.000011767 -0.000011862 0.000131467 0.000102941 -0.000098496 0.000096355 0.000021353 0.000010819 -0.000026683 0.000010394 -0.000013622 -0.000017845 -0.000012737 0.000052021 -0.000011220 -0.000016349 0.000037069 -0.000064172 0.000003982 -0.000070972 0.000028497 -0.000003133 -0.000006781 0.000034030 0.000025974 -0.000024216 0.000003037 0.000030841 0.000004515 -0.000003891 -0.000002830 0.000108350 -0.000007687 0.000054230 0.000003352 -0.000000419 0.000000423 -0.000001368 0.000008718 0.000004268 0.000014753 -0.000000924 0.000000407 -0.000022558 -0.000022770 0.000022073 0.000060532 -0.000062014 -0.000025001 0.000000141 0.000004982 0.000002346 0.000008161 0.000002205 -0.000010873 -0.000001726 0.000004329 0.000000898 0.000004425 -0.000004552 -0.000006776 0.000003476 -0.000001879 0.000001924 0.000001790 -0.000009140 -0.000021159 0.000001482 0.000013984 -0.000004786 -0.000012462 -0.000000283 0.000006247 246.17569999999984 AuxInfo=1/0/N:16,17,15,12,13,10,8,9,11,14,7,6,4,5,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;;s8s9;s2s9;s8;s11s12;s3s6s9;s3;s15;s2;s10;s12;s13;s7;s7;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000118391 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.17569999999984 0 1 AuxInfo=1/0/N:16,17,15,12,13,10,8,9,11,14,7,6,4,5,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;;s8s9;s2s9;s8;s11s12;s3s6s9;s3;s15;s2;s10;s12;s13;s7;s7;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13325.inp" -scrdir="/scratch/" chk=000118391-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 000118391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000054 0.128172 0.031608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.265054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.4049754591 204 472 204 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:16,17,15,12,13,10,8,9,11,14,7,6,4,5,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;;s8s9;s2s9;s8;s11s12;s3s6s9;s3;s15;s2;s10;s12;s13;s7;s7;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038854 0.000000 5.258003 4.424812 0.000000 1.629210 6.741345 4.826832 0.000000 1.629676 6.652808 6.638757 2.873405 0.000000 6.408493 3.132388 2.326593 6.495795 7.628688 0.000000 1.843184 6.770446 5.969944 2.788362 2.771787 6.864294 0.000000 1.872772 4.169042 4.114142 2.832566 2.829679 4.808743 2.921740 0.000000 4.155071 2.534098 2.386477 4.492928 5.231080 2.455350 4.935140 2.436720 0.000000 2.815954 3.777243 2.723621 3.087732 4.067487 3.630557 3.708250 1.392649 1.425229 0.000000 4.667473 1.385412 3.726371 5.381911 5.380696 3.079564 5.436106 2.795213 1.436070 2.455138 0.000000 2.828937 3.649866 5.033064 4.097268 3.105256 5.178715 3.666012 1.409335 2.870907 2.464660 2.464747 0.000000 4.126003 2.335917 4.853728 5.204527 4.476302 4.447536 4.884241 2.401806 2.476244 2.819896 1.426073 1.399601 0.000000 5.290952 3.138311 1.395907 5.288638 6.540379 1.258396 5.919360 3.770243 1.492689 2.491230 2.588054 4.349860 3.866189 0.000000 6.599856 5.489497 1.496529 6.001325 8.047681 2.742633 7.150240 5.565394 3.769219 4.175136 5.018024 6.491143 6.240368 2.454688 0.000000 6.819702 6.769632 2.423111 5.875629 8.291086 4.232072 7.433584 6.151119 4.793930 4.826830 6.145992 7.266032 7.240994 3.722389 1.524619 0.000000 7.020818 1.476826 4.277226 7.456757 7.738305 2.839863 7.871350 5.183791 3.119011 4.492285 2.512026 4.902267 3.684251 3.117129 5.066723 6.373073 0.000000 2.933802 4.692649 2.344152 2.631836 4.398711 3.874820 3.750796 2.168461 2.180301 1.093454 3.447763 3.452110 3.913243 2.677200 3.669261 4.043462 5.205494 0.000000 2.945498 4.517020 6.089551 4.429897 2.662207 6.256066 3.676497 2.181972 3.964844 3.448756 3.463892 1.094195 2.182488 5.442583 7.552590 8.266696 5.825002 4.345086 0.000000 5.005537 2.473041 5.820679 6.191590 5.094718 5.134631 5.694018 3.409789 3.448322 3.912354 2.157747 2.178105 1.093335 4.734423 7.160134 8.228649 3.865405 5.005657 2.541709 0.000000 2.376166 7.384062 5.953079 2.694163 3.496650 7.060956 1.033672 3.556556 5.325536 4.048589 6.039168 4.514769 5.672671 6.105603 6.990527 7.109015 8.375855 3.809261 4.641652 6.554392 0.000000 2.371177 7.394659 6.958775 3.473415 2.669526 7.768602 1.033781 3.591231 5.765020 4.577182 6.093896 4.056863 5.340233 6.844219 8.169014 8.454634 8.582967 4.714953 3.781842 6.015595 1.725914 0.000000 6.859133 5.696752 2.119856 6.369367 8.368325 2.694857 7.130019 5.826470 4.051775 4.474969 5.250522 6.719388 6.455594 2.706109 1.105194 2.202550 5.387235 4.004203 7.771636 7.355722 6.930014 8.150232 0.000000 7.375560 5.377441 2.119877 6.852656 8.735771 2.668769 8.035521 6.174028 4.112080 4.791640 5.170008 6.946901 6.500379 2.707539 1.104940 2.201091 4.671133 4.456863 8.030866 7.322362 7.957098 9.036217 1.789548 0.000000 7.878059 7.615811 3.395505 6.898118 9.370627 4.872493 8.399468 7.224518 5.778972 5.889655 7.096442 8.324875 8.247539 4.584127 2.163121 1.105188 7.102942 5.112395 9.336093 9.212606 8.014979 9.425869 2.551018 2.549681 0.000000 6.809451 6.835253 2.677210 5.783310 8.169209 4.648143 7.673567 6.178420 4.912767 4.908705 6.216069 7.278863 7.271460 4.000925 2.178439 1.103093 6.367000 4.153761 8.253688 8.244006 7.402164 8.664269 3.115932 2.549318 1.790948 0.000000 6.246934 7.091374 2.678402 5.201293 7.775553 4.665460 6.720365 5.832342 4.864194 4.601393 6.285184 7.063602 7.233333 4.001903 2.179493 1.103232 6.911542 3.664646 8.003142 8.275649 6.285638 7.736695 2.552436 3.115629 1.790536 1.788785 0.000000 6.745566 2.133852 3.810413 6.995482 7.478512 2.966874 7.796273 5.004481 2.968296 4.220496 2.694893 4.913180 3.878776 2.923712 4.641200 5.789177 1.106052 4.818184 5.862655 4.226709 8.246085 8.543404 5.174603 4.218246 6.555506 5.622181 6.372790 0.000000 7.857790 2.048410 5.355645 8.380924 8.422645 3.865529 8.741658 6.017100 4.135647 5.467673 3.306951 5.544182 4.235306 4.217336 6.094227 7.388239 1.100520 6.236098 6.357648 4.144383 9.310872 9.389067 6.419221 5.605725 8.081136 7.330217 7.971609 1.809197 0.000000 7.432718 2.124877 4.055345 7.778349 8.320283 2.179130 8.107914 5.614197 3.324752 4.747449 3.019816 5.484467 4.322611 2.875730 4.579500 5.998108 1.099815 5.331267 6.464832 4.594152 8.521540 8.882905 4.744626 4.116399 6.614055 6.144460 6.584083 1.805615 1.819208 0.000000 C10H13NO5S 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 0 246.17569999999984 AuxInfo=1/0/N:16,17,15,12,13,10,8,9,11,14,7,6,4,5,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;;s8s9;s2s9;s8;s11s12;s3s6s9;s3;s15;s2;s10;s12;s13;s7;s7;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5274803 0.2682464 0.1901943 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= 8778 NPrTT= 44351 LenC2= 7678 LenP2D= 24565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.87719343433 -1215.38859531817 0.488598116163 -1215.97783994983 -0.589244631666 -1216.12508780593 -0.147247856094 -1216.51237629846 -0.387288492531 -1216.50550996854 0.006866329923 -1216.50063072115 0.004879247390 -1216.53284381313 -0.032213091982 -1216.53324105349 -0.000397240361 -1216.53330363696 -0.000062583473 -1216.53331232077 -0.000008683810 -1216.53328988853 0.000022432241 -1216.53328675631 0.000003132221 -1216.53329036585 -0.000003609538 -1216.53329035043 0.000000015418 -1216.53329041334 -0.000000062910 -1216.53329042894 -0.000000015596 -1216.53329043029 -0.000000001352 -1216.53329043037 -0.000000000084 -1216.53329043038 -0.000000000006 -1216.53329043 20 1.211774515671e+03 -5.560875793918e+03 1.782163012357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 4.32D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 2.33D+02 3.09D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 7.16D-01 1.33D-01. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 5.49D-04 2.23D-03. 74 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 1.11D-07 3.40D-05. 11 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 8.57D-12 2.99D-07. 3 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 1.36D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.769 -3.519 182.159 -1.120 1.492 99.755 392.070 8.359 380.024 22.491 -11.908 194.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1727.800S 2017-08-25T19:14:10.000+02:00 -88.31357 -18.81694 -18.81456 -18.77375 -18.77097 -18.77069 -14.03439 -10.04624 -10.00535 -9.96729 -9.96476 -9.95573 -9.95558 -9.94713 -9.94675 -9.93501 -9.90289 -7.90429 -5.92392 -5.92286 -5.92136 -1.02036 -0.99057 -0.98462 -0.94158 -0.88848 -0.82264 -0.81778 -0.73953 -0.72767 -0.70563 -0.66873 -0.63050 -0.61258 -0.58635 -0.55672 -0.52564 -0.50370 -0.48476 -0.48041 -0.46492 -0.46118 -0.45046 -0.44466 -0.42790 -0.41909 -0.41352 -0.39995 -0.39513 -0.39047 -0.38209 -0.36741 -0.36005 -0.35851 -0.35140 -0.32846 -0.31758 -0.31267 -0.28792 -0.27738 -0.26836 -0.26205 -0.25746 -0.24775 -0.24571 -0.24358 -0.23904 -0.22263 -0.10101 -0.08800 -0.07896 -0.03981 -0.01160 -0.00379 0.00685 0.02548 0.04357 0.05285 0.07740 0.07972 0.08816 0.10184 0.11278 0.12053 0.13151 0.13937 0.14703 0.15490 0.15955 0.16315 0.16820 0.17672 0.17971 0.19111 0.19423 0.21122 0.21863 0.23044 0.23414 0.24451 0.25665 0.26219 0.26383 0.26961 0.27684 0.28687 0.29692 0.30890 0.32121 0.32591 0.33723 0.34136 0.34668 0.36402 0.37326 0.37686 0.38476 0.38702 0.40395 0.41469 0.42041 0.43292 0.43986 0.44919 0.46423 0.47534 0.48998 0.49209 0.50558 0.52208 0.53836 0.55482 0.57337 0.57945 0.59607 0.60627 0.62561 0.65530 0.66462 0.69159 0.71460 0.71940 0.75810 0.76515 0.78369 0.78659 0.79363 0.81058 0.81734 0.84413 0.84798 0.86210 0.86718 0.88019 0.89070 0.91256 0.92655 0.92887 0.96146 0.96830 0.98335 0.99982 1.02242 1.04418 1.05573 1.06156 1.07467 1.07859 1.09141 1.10617 1.13697 1.16624 1.16757 1.21283 1.22592 1.25920 1.34111 1.39998 1.41631 1.52284 1.66009 1.73122 1.74832 5.03520 5.05037 5.09480 7.35705 22.24533 22.47155 22.48041 22.50975 22.53698 22.56833 22.61111 22.64846 22.68095 22.75307 31.37711 41.42716 41.43630 41.49482 41.53444 41.54705 191.59853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.942331 -0.256699 -0.280353 -0.539103 -0.540461 -0.258326 -0.717008 -0.064512 0.142260 -0.307125 0.215718 -0.213872 -0.328637 0.193196 -0.217881 -0.668660 -0.525764 0.317220 0.286167 0.270267 0.333578 0.336059 0.232587 0.227513 0.213502 0.234302 0.233083 0.218327 0.236718 0.285575 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 O O N C C C C C C C C C C 0.942331 -0.256699 -0.280353 -0.539103 -0.540461 -0.258326 -0.047372 -0.064512 0.142260 0.010094 0.215718 0.072295 -0.058370 0.193196 0.242219 0.012227 0.214856 0.00000 1.29958943e+00 9.47992920e-02 5.43486078e-01 2.13769073e+02 -3.51853823e+00 1.82158625e+02 -1.11974939e+00 1.49233988e+00 9.97554290e+01 -31.9925 0.0003 0.0009 0.0010 0.5129 3.6198 6.5648 37.0444 54.8297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.7171 36.9165 54.8140 71.1054 74.8555 81.7003 101.3998 118.1747 135.7187 160.9041 185.7086 197.7059 210.9844 240.7744 250.8664 257.0386 268.8420 285.8115 311.3796 338.4125 371.1441 383.0009 413.3405 420.8763 463.8508 473.8820 510.5767 564.5539 610.5231 657.0710 704.3158 745.8768 766.6001 793.6078 798.3325 800.1164 816.8140 846.0985 859.7444 907.3246 944.6650 963.9681 977.9607 1015.3378 1043.8362 1067.3469 1076.6775 1112.8247 1114.3699 1130.2675 1135.8406 1153.3568 1220.4560 1233.2206 1248.5008 1251.2832 1355.2542 1379.5645 1395.6599 1404.4203 1429.5953 1452.3802 1464.6383 1465.4445 1473.2024 1473.9877 1486.8752 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