Gaussian 09 GINC-KIMIK2064 CBGUSER 000186782 EM64L-G09RevD.01 12-Dec-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 274.18579999999986 0 1 AuxInfo=1/0/N:17,19,16,18,15,9,10,11,12,14,13,8,3,4,5,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.2,17.1/rA:32SOOOOOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s2s10;s1s2s11;s6s7s12;s1s8;s15;s16;s8;s17s18;s9;s10;s11;s12;s13;s3;s4;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2754.inp" -scrdir="/scratch/" chk=000186782.chk nprocshared=4 mem=3GB #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 000186782 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 16 16 16 14 12 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 13 15 12 13 9 25 10 26 11 27 14 28 14 15 18 10 11 20 12 21 13 22 14 23 24 16 17 29 19 30 19 31 32 1.859 1.8408 1.4711 1.4871 1.464 0.9925 1.4733 0.9927 1.4588 0.9928 1.4059 0.9959 1.2535 1.3545 1.365 1.5385 1.5427 1.1156 1.5537 1.103 1.5375 1.1111 1.5228 1.112 1.1075 1.4188 1.4089 1.0943 1.4175 1.095 1.4105 1.0957 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 12 9 10 11 14 15 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 2 2 2 10 10 14 1 1 1 2 2 11 6 6 7 1 1 8 15 15 17 16 16 19 8 8 19 17 17 18 1 2 3 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 13 25 26 27 28 18 10 11 20 11 20 20 9 12 21 12 21 21 9 13 22 13 22 22 10 14 23 14 23 23 2 11 24 11 24 24 7 12 12 8 16 16 17 29 29 19 30 30 19 31 31 18 32 32 99.4106 110.5281 107.9888 109.5741 107.0898 109.4902 118.1234 111.3108 106.1839 109.9673 112.0105 108.9788 108.3196 110.3799 113.5713 104.554 108.496 110.319 109.471 110.1682 108.5364 111.4002 108.4746 107.9157 110.3051 108.7266 107.8239 110.6919 110.5789 109.9582 109.0389 106.6354 112.1 106.5238 109.3364 109.7858 112.2731 123.481 109.1946 127.2743 119.4199 117.3566 123.2174 118.0421 120.6714 121.2856 119.4302 119.9307 120.6384 123.0403 115.7921 121.1675 118.146 121.4736 120.3802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 15 15 15 13 13 13 13 13 12 12 12 25 25 25 26 26 26 27 27 27 28 28 18 18 15 15 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 4 4 4 9 9 9 21 21 21 5 5 5 9 9 9 22 22 22 2 2 10 10 23 23 1 1 8 8 15 15 29 29 16 16 30 30 8 8 31 31 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 15 15 12 12 12 13 13 13 9 9 9 10 10 10 11 11 11 14 14 15 15 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 2 11 24 8 16 10 14 23 1 11 24 10 11 20 9 12 21 9 13 22 7 12 1 16 19 31 4 12 21 4 12 21 4 12 21 5 13 22 5 13 22 5 13 22 2 14 23 2 14 23 2 14 23 1 2 24 1 2 24 1 2 24 6 7 6 7 6 7 17 29 17 29 19 30 19 30 18 32 18 32 17 32 17 32 -86.8302 153.5458 30.3732 -9.0529 171.8174 64.8871 -175.1886 -55.9974 173.5744 -65.0276 58.5535 46.9151 169.0624 -73.9586 -77.8141 44.28 163.5551 -53.7642 -172.398 65.9664 -2.0287 175.5629 -178.9135 0.1626 0.0095 -179.8849 -60.9715 173.9917 54.0793 -179.6825 55.2808 -64.6317 60.4802 -64.5565 175.531 64.5648 -176.7635 -57.2563 -173.7339 -55.0622 64.445 -53.5117 65.16 -175.3328 178.0663 59.8688 -60.5989 -58.8005 -176.998 62.5343 61.6397 -56.5578 -177.0255 -64.17 177.7994 55.6999 176.1322 58.1016 -63.9979 58.134 -59.8967 178.0038 140.1568 -42.3676 -101.096 76.3795 19.9191 -162.6054 178.8146 -1.5249 -0.2792 179.3813 0.2212 179.9216 -179.4371 0.2634 -0.0653 179.7745 -179.7636 0.0762 -0.0558 -179.8975 179.8331 -0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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= 10440 NPrTT= 53087 LenC2= 9079 LenP2D= 28820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.80D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00323 0.00373 0.00526 0.00770 0.00814 0.00916 0.00963 0.01435 0.01680 0.01887 0.01901 0.01910 0.01933 0.01967 0.02043 0.02069 0.02160 0.02787 0.03016 0.04430 0.04707 0.04833 0.04885 0.05153 0.05383 0.05472 0.05759 0.06053 0.06464 0.06850 0.07088 0.08199 0.09146 0.10691 0.11529 0.14428 0.15527 0.15963 0.16000 0.16000 0.16000 0.16002 0.16120 0.16223 0.16802 0.17002 0.18914 0.20003 0.20376 0.21966 0.22000 0.22437 0.22996 0.23303 0.24485 0.25014 0.26310 0.27401 0.27836 0.28165 0.29968 0.32000 0.32356 0.32481 0.32788 0.32939 0.33371 0.34058 0.34166 0.34244 0.34321 0.34375 0.34499 0.36299 0.36638 0.37520 0.40104 0.41436 0.42425 0.43235 0.43823 0.47846 0.48558 0.48981 0.49056 0.49382 0.50661 0.52896 0.69247 RFO step: Lambda=-3.04327235D-07. 1 2 3 0.00162988 0.00000250 0.00000000 0.00000130 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.51323 3.47809 2.77082 2.80772 2.76898 1.87396 2.76463 1.88118 2.75612 1.87714 2.69228 1.88050 2.33778 2.55965 2.57912 2.90149 2.90953 2.10286 2.94859 2.09848 2.90397 2.09987 2.88608 2.10752 2.09268 2.68108 2.66251 2.06795 2.67853 2.06926 2.66562 2.07055 2.06689 1.73483 1.93627 1.87814 1.88042 1.86364 1.90838 2.06156 1.94239 1.85120 1.91913 1.97118 1.88127 1.89834 1.82835 1.98124 1.94264 1.88960 1.91924 1.90069 1.91845 1.89800 1.94208 1.88631 1.89332 1.92492 1.91425 1.85525 1.94194 1.98494 1.88487 1.88325 1.86261 1.95740 1.86109 1.90204 1.91750 1.96042 2.12340 1.91410 2.24564 2.08375 2.04881 2.15052 2.06031 2.10595 2.11691 2.08440 2.09321 2.10556 2.14762 2.02093 2.11463 2.06194 2.12017 2.10108 -1.50253 2.69900 0.54629 -0.17117 2.98535 1.11187 -3.01837 -0.97245 3.02676 -1.13921 1.01556 0.95602 3.10626 -1.12726 -3.01461 -0.95667 1.19518 -0.89167 -2.95350 1.20604 0.02062 -3.11219 -3.12247 0.00327 0.00017 -3.14007 -1.14267 3.02116 0.94646 3.06053 0.94118 -1.13352 0.96303 -1.15633 3.05216 1.11048 -3.10366 -1.01654 -3.04071 -0.97167 1.11546 -0.95301 1.11603 -3.08003 -3.00636 1.20222 -0.88736 -0.98424 -3.05884 1.13476 1.10216 -0.97244 -3.06203 -1.11447 3.11036 0.98136 3.08669 1.02833 -1.10067 1.01961 -1.03875 3.11544 -2.86563 0.28553 -0.75760 2.39356 1.33290 -1.79912 3.12060 -0.02751 -0.00544 3.12964 0.00412 3.14011 -3.13092 0.00507 -0.00101 3.13749 -3.13695 0.00155 -0.00125 -3.13979 3.13891 0.00037 -0.00001 0.00003 -0.00007 -0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00015 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00017 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00010 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 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 0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00006 0.00001 -0.00001 0.00002 0.00013 -0.00002 0.00001 -0.00001 0.00011 0.00001 -0.00004 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00020 -0.00004 -0.00002 0.00000 -0.00014 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 -0.00001 0.00056 0.00004 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00008 -0.00002 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-0.00009 3.51316 3.47818 2.77064 2.80769 2.76882 1.87402 2.76429 1.88110 2.75625 1.87710 2.69203 1.88054 2.33786 2.55963 2.57913 2.90169 2.90941 2.10290 2.94930 2.09855 2.90388 2.09983 2.88578 2.10744 2.09267 2.68109 2.66251 2.06794 2.67853 2.06926 2.66561 2.07054 2.06689 1.73488 1.93627 1.87802 1.88115 1.86371 1.90833 2.06160 1.94227 1.85150 1.91914 1.97126 1.88116 1.89819 1.82835 1.98202 1.94280 1.88947 1.91909 1.90004 1.91850 1.89777 1.94204 1.88616 1.89345 1.92517 1.91394 1.85552 1.94197 1.98445 1.88508 1.88353 1.86256 1.95762 1.86115 1.90200 1.91751 1.96023 2.12337 1.91411 2.24567 2.08381 2.04876 2.15048 2.06033 2.10595 2.11688 2.08441 2.09321 2.10555 2.14762 2.02093 2.11463 2.06192 2.12016 2.10110 -1.50287 2.69863 0.54597 -0.17072 2.98844 1.11216 -3.01867 -0.97224 3.02600 -1.13976 1.01475 0.95449 3.10495 -1.12860 -3.01295 -0.95476 1.19694 -0.89219 -2.95373 1.20568 0.02027 -3.11229 -3.12089 0.00206 0.00043 -3.13950 -1.14140 3.02158 0.94784 3.06146 0.94125 -1.13248 0.96418 -1.15603 3.05342 1.11057 -3.10391 -1.01650 -3.04051 -0.97182 1.11559 -0.95301 1.11569 -3.08009 -3.00676 1.20201 -0.88778 -0.98427 -3.05869 1.13471 1.10150 -0.97292 -3.06270 -1.11434 3.11044 0.98158 3.08698 1.02857 -1.10029 1.01970 -1.03871 3.11562 -2.86755 0.28389 -0.76001 2.39143 1.33065 -1.80110 3.11919 -0.02892 -0.00411 3.13097 0.00364 3.13968 -3.13140 0.00464 -0.00139 3.13741 -3.13739 0.00141 -0.00073 -3.13956 3.13911 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000026 0.007602 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.026482e-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 R33 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 13 15 12 13 9 25 10 26 11 27 14 28 14 15 18 10 11 20 12 21 13 22 14 23 24 16 17 29 19 30 19 31 32 1.8591 1.8405 1.4663 1.4858 1.4653 0.9917 1.463 0.9955 1.4585 0.9933 1.4247 0.9951 1.2371 1.3545 1.3648 1.5354 1.5397 1.1128 1.5603 1.1105 1.5367 1.1112 1.5272 1.1153 1.1074 1.4188 1.4089 1.0943 1.4174 1.095 1.4106 1.0957 1.0937 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 12 9 10 11 14 15 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 2 2 2 10 10 14 1 1 1 2 2 11 6 6 7 1 1 8 15 15 17 16 16 19 8 8 19 17 17 18 1 2 3 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 13 25 26 27 28 18 10 11 20 11 20 20 9 12 21 12 21 21 9 13 22 13 22 22 10 14 23 14 23 23 2 11 24 11 24 24 7 12 12 8 16 16 17 29 29 19 30 30 19 31 31 18 32 32 99.3983 110.9401 107.6096 107.74 106.7786 109.3424 118.1187 111.2906 106.0662 109.9579 112.9404 107.7887 108.7671 104.7568 113.5165 111.305 108.2661 109.9644 108.9017 109.9192 108.7472 111.2732 108.0779 108.4792 110.2897 109.6785 106.2978 111.2649 113.7286 107.9951 107.9021 106.7196 112.151 106.6325 108.9789 109.8648 112.3236 121.6621 109.6701 128.6656 119.3902 117.388 123.2158 118.0472 120.6619 121.2898 119.4274 119.9319 120.6399 123.0498 115.7907 121.1594 118.1404 121.4765 120.3828 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 15 13 13 13 13 13 12 12 12 25 25 25 26 26 26 27 27 27 28 28 18 18 15 15 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 4 4 4 9 9 9 21 21 21 5 5 5 9 9 9 22 22 22 2 2 10 10 23 23 1 1 8 8 15 15 29 29 16 16 30 30 8 8 31 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 13 15 15 12 12 12 13 13 13 9 9 9 10 10 10 11 11 11 14 14 15 15 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 2 11 24 8 16 10 14 23 1 11 24 10 11 20 9 12 21 9 13 22 7 12 1 16 19 31 4 12 21 4 12 21 4 12 21 5 13 22 5 13 22 5 13 22 2 14 23 2 14 23 2 14 23 1 2 24 1 2 24 1 2 24 6 7 6 7 6 7 17 29 17 29 19 30 19 30 18 32 18 32 17 32 17 -86.0888 154.6414 31.3002 -9.8075 171.0481 63.7053 -172.9401 -55.7176 173.4206 -65.2718 58.1873 54.7761 177.9757 -64.5874 -172.7242 -54.813 68.479 -51.0891 -169.2231 69.1009 1.1816 -178.3155 -178.9045 0.1874 0.0098 -179.9126 -65.4703 173.0996 54.2281 175.3556 53.9255 -64.9459 55.1774 -66.2527 174.8759 63.6261 -177.8268 -58.2432 -174.2196 -55.6725 63.9111 -54.6035 63.9437 -176.4728 -172.2519 68.8822 -50.8422 -56.393 -175.2588 65.0167 63.1491 -55.7167 -175.4412 -63.8543 178.2103 56.2275 176.8543 58.9188 -63.0639 58.4196 -59.5159 178.5014 -164.1886 16.3596 -43.4075 137.1407 76.3697 -103.0821 178.797 -1.576 -0.3119 179.3152 0.2363 179.9149 -179.3882 0.2903 -0.0578 179.7651 -179.734 0.0889 -0.0719 -179.8968 179.8464 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.18579999999986 AuxInfo=1/0/N:17,19,16,18,15,9,10,11,12,14,13,8,3,4,5,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.2,17.1/rA:32SOOOOOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s2s10;s1s2s11;s6s7s12;s1s8;s15;s16;s8;s17s18;s9;s10;s11;s12;s13;s3;s4;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.692657 0.000000 5.223691 4.184899 0.000000 6.070057 3.790027 2.935014 0.000000 3.177707 3.738906 2.866830 4.932665 0.000000 6.132748 3.537007 5.729325 3.269999 6.560833 0.000000 5.380960 2.890858 5.585930 3.790578 6.312372 2.343506 0.000000 2.769966 3.413458 6.424696 6.448818 4.576380 5.601855 5.808173 0.000000 4.191298 2.878274 1.463966 2.473069 2.461677 4.602077 4.603744 5.073595 0.000000 4.643457 2.458848 2.479350 1.473269 3.829980 3.320918 3.228786 5.347358 1.538474 0.000000 2.823273 2.467732 2.404593 3.849504 1.458803 5.310787 4.876538 4.312147 1.542697 2.554565 0.000000 4.046642 1.471135 3.820918 2.532838 4.232038 2.388098 2.490371 4.219273 2.509490 1.553713 2.936972 0.000000 1.859041 1.487101 3.760466 4.288212 2.432752 4.699169 4.348817 2.894569 2.499450 2.927892 1.537549 2.431055 0.000000 5.088487 2.419593 5.000588 3.015842 5.698756 1.405887 1.253471 5.128826 3.867324 2.529040 4.333040 1.522756 3.756319 0.000000 1.840786 3.424631 6.514744 6.889517 4.413053 6.241810 5.934164 1.354512 5.275093 5.603255 4.178397 4.599113 2.821987 5.493290 0.000000 2.793197 4.655337 7.833836 8.255781 5.591283 7.394788 6.933946 2.439964 6.643174 6.943405 5.453369 5.901279 4.165178 6.640755 1.418837 0.000000 4.105178 5.631567 8.918442 9.111597 6.698934 7.907678 7.723687 2.825392 7.653054 7.899994 6.596815 6.720155 5.227873 7.358060 2.424414 1.408934 0.000000 4.037576 4.614410 7.672157 7.483136 5.836299 6.242300 6.698810 1.364957 6.300685 6.505419 5.645518 5.269517 4.238157 5.998573 2.332553 2.775231 2.425961 0.000000 4.612977 5.623680 8.855847 8.773152 6.814331 7.390324 7.624603 2.439713 7.513298 7.716518 6.688550 6.455528 5.267724 7.078903 2.772528 2.440714 1.417504 1.410537 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6.019502 10.668453 10.349114 8.654187 9.993202 2.523704 0.000000 4.857886 4.986247 7.819196 7.254269 6.262905 6.956611 6.019033 2.089138 6.433180 6.588388 6.040336 5.347942 4.694319 5.969793 3.302652 3.869818 3.433148 1.095686 2.188536 5.891488 7.384505 6.872703 4.640443 3.838082 8.253851 7.489149 7.150203 7.494112 4.962947 4.357030 0.000000 5.705899 6.579739 9.813793 9.488444 7.849652 8.929299 7.488259 3.419291 8.451134 8.620173 7.721740 7.305737 6.292687 7.767439 3.865560 3.442659 2.196439 2.178689 1.093749 8.075105 9.244966 8.370883 6.825185 5.687926 10.382509 9.695715 8.812363 9.348502 4.366567 2.546596 2.530715 0.000000 0.5038460 0.2111717 0.1677405 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= 217 217 217 217 217 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 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= 10440 NPrTT= 53087 LenC2= 9072 LenP2D= 28844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.63D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1329.53937684239 -1329.43866277506 0.100714067331 -1329.75797782833 -0.319315053270 -1329.56615903637 0.191818791960 -1329.84366325480 -0.277504218428 -1329.87950451737 -0.035841262577 -1329.88192384546 -0.002419328086 -1329.88216902159 -0.000245176129 -1329.88219756670 -0.000028545116 -1329.88220207467 -0.000004507970 -1329.88209786557 0.000104209106 -1329.88209784903 0.000000016541 -1329.88209807568 -0.000000226652 -1329.88209825502 -0.000000179342 -1329.88209827216 -0.000000017139 -1329.88209827342 -0.000000001259 -1329.88209827356 -0.000000000141 -1329.88209827360 -0.000000000043 -1329.88209827358 0.000000000020 -1329.88209827 19 1.324665470996e+03 -6.354721535161e+03 2.087475092623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98120005e-01 -6.64355846e-01 -1.50269763e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000017776 0.000000795 -0.000012145 -0.000023755 0.000039071 0.000024564 -0.000014090 -0.000078847 0.000078576 0.000037325 0.000273406 -0.000114164 0.000014941 -0.000035321 -0.000062435 -0.000111654 0.000968528 0.002096159 -0.001232406 0.003729461 -0.014483900 0.000007794 0.000002920 0.000001191 -0.000009470 0.000057912 -0.000025033 0.000184987 -0.000034471 0.000095933 -0.000013387 0.000022001 0.000013235 -0.000000873 -0.000454226 0.000785615 -0.000019239 0.000052227 0.000001550 0.001210400 -0.004080171 0.011487649 -0.000007014 -0.000007652 0.000000717 0.000008340 0.000007239 -0.000001383 0.000001415 0.000006606 -0.000000742 -0.000004884 0.000003384 0.000001800 0.000002988 0.000007585 0.000000275 0.000015541 -0.000006407 -0.000013771 -0.000058145 -0.000076937 -0.000015598 0.000017955 0.000002065 -0.000011926 -0.000026395 -0.000095388 -0.000014774 -0.000003212 0.000009411 -0.000016525 0.000006666 0.000017934 -0.000060364 -0.000035014 -0.000210210 0.000061963 -0.000004395 0.000021809 0.000043213 0.000037359 -0.000166494 0.000139857 0.000001152 0.000006681 -0.000000950 0.000002319 0.000008179 -0.000000153 -0.000002465 0.000003127 -0.000000166 -0.000000558 0.000005783 0.000001734 0.014483900 0.001994123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1329.88734736371 -1329.88748869963 -0.000141335922 -1329.88748472883 0.000003970807 -1329.88749042736 -0.000005698535 -1329.88745635288 0.000034074478 -1329.88745536429 0.000000988588 -1329.88745678701 -0.000001422715 -1329.88745676555 0.000000021455 -1329.88745685167 -0.000000086118 -1329.88745685238 -0.000000000705 -1329.88745685241 -0.000000000031 -1329.88745685249 -0.000000000078 -1329.88745685 12 1.324700138698e+03 -6.363677008948e+03 2.092058193271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.094696 -18.840447 -18.794832 -18.788868 -18.774390 -18.774353 -18.761347 -14.009566 -10.063586 -9.990879 -9.982794 -9.975724 -9.973562 -9.966844 -9.965833 -9.947526 -9.933102 -9.925945 -9.921637 -7.696277 -5.719554 -5.714282 -5.705609 -1.042558 -0.970641 -0.966246 -0.951644 -0.940428 -0.924745 -0.880766 -0.751732 -0.739710 -0.730743 -0.715366 -0.670452 -0.630799 -0.588301 -0.581892 -0.570436 -0.552646 -0.537516 -0.496573 -0.485925 -0.477444 -0.471113 -0.453542 -0.446876 -0.445005 -0.431695 -0.424840 -0.420445 -0.408266 -0.396862 -0.384209 -0.377868 -0.369988 -0.369581 -0.365528 -0.356577 -0.338881 -0.321483 -0.306414 -0.305642 -0.301550 -0.285299 -0.281200 -0.272913 -0.262093 -0.259811 -0.248462 -0.236327 -0.227923 -0.223063 -0.217640 -0.198626 -0.077547 -0.067960 -0.053704 -0.005353 -0.002829 0.016825 0.033513 0.057350 0.062805 0.076797 0.085613 0.089807 0.098065 0.106794 0.117851 0.121849 0.124495 0.128495 0.130474 0.140586 0.145321 0.150015 0.154349 0.163634 0.177176 0.192198 0.201362 0.212721 0.216337 0.220548 0.229609 0.235817 0.244177 0.253438 0.263503 0.283231 0.287448 0.295328 0.311850 0.321508 0.323691 0.326789 0.337663 0.344081 0.349699 0.355377 0.359142 0.362678 0.372831 0.380997 0.390905 0.393702 0.399548 0.407752 0.409054 0.417546 0.429597 0.438122 0.452836 0.461001 0.476056 0.495105 0.499844 0.520187 0.530765 0.536301 0.546884 0.559708 0.581275 0.590389 0.595785 0.599140 0.621627 0.624293 0.635286 0.649706 0.656959 0.672096 0.681178 0.714680 0.734962 0.738418 0.745395 0.755766 0.782431 0.804767 0.814138 0.827780 0.835497 0.857428 0.869182 0.878625 0.887737 0.893142 0.907718 0.921280 0.930235 0.936708 0.954196 0.963152 0.981410 0.990698 1.032891 1.052834 1.057424 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22730 0.97847 1.00662 1.09035 0.84890 1.78837 1.80602 1.80061 0.21205 0.20939 0.21050 0.57584 0.80031 0.72855 0.26316 0.78442 0.64220 1.13248 0.85920 0.95441 0.91951 1.17811 1.03331 1.17643 0.34846 0.23851 0.36101 1.13232 0.85949 0.94144 0.92279 0.99415 1.17545 1.27492 0.24686 0.44629 0.46959 1.13231 0.85951 0.93899 0.92584 1.18036 1.08397 1.18480 0.42591 0.30378 0.43350 1.13235 0.85944 0.94522 0.92655 1.12627 1.00532 1.30687 0.37131 0.27500 0.49111 1.13234 0.85944 0.94723 0.89454 1.13469 1.06850 1.24598 0.38602 0.31553 0.49540 1.13257 0.85909 0.98525 0.84606 1.13866 1.20278 1.02457 0.33603 0.34078 0.29624 1.15967 0.83041 0.87963 0.74503 1.12612 0.87334 0.94775 0.25385 0.19652 0.00444 1.17441 0.81396 0.73978 0.55627 0.78719 0.82814 0.94180 0.03504 0.10118 0.17285 1.17444 0.81402 0.74367 0.54580 0.80195 0.87932 0.86906 0.09592 0.11077 0.12445 1.17440 0.81402 0.73903 0.55352 0.88275 0.75292 0.92507 0.07058 0.01845 0.10899 1.17438 0.81397 0.74295 0.57503 0.83447 0.84523 0.89444 0.05259 0.03040 0.11787 1.17447 0.81392 0.72777 0.78400 0.86358 0.73903 0.93398 0.07499 0.07983 0.24750 1.17469 0.81383 0.81005 0.25703 0.75903 0.89609 0.76156 0.09478 0.14975 0.13981 1.17443 0.81412 0.75837 0.57112 0.89224 0.80119 0.85894 0.06146 0.17749 0.08123 1.17437 0.81415 0.75482 0.51484 0.89381 0.81025 0.91637 -0.09741 0.21456 0.19360 1.17446 0.81417 0.76343 0.49139 0.93605 0.76992 0.88600 0.12560 0.16699 0.03235 1.17444 0.81419 0.77089 0.48477 0.88391 0.78466 0.90987 0.14631 0.20717 0.17017 1.17439 0.81421 0.75586 0.50589 0.92328 0.80401 0.88964 0.07585 0.21153 0.03591 0.51000 0.25915 0.51080 0.24687 0.51040 0.25368 0.50366 0.24569 0.49964 0.19315 0.47719 0.15216 0.46841 0.14950 0.47882 0.15526 0.46661 0.13372 0.51222 0.24021 0.51435 0.24300 0.51658 0.24267 0.51302 0.25340 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.285881 -0.201442 -0.463307 -0.468975 -0.439448 -0.479678 -0.162047 -0.016761 -0.150624 -0.159399 -0.039735 -0.081343 -0.439065 0.143365 -0.190602 -0.189343 -0.160360 -0.346382 -0.190563 0.230849 0.242327 0.235912 0.250642 0.307218 0.370649 0.382097 0.365928 0.399663 0.247569 0.242653 0.240746 0.233578 0.00000 1.20378896e-01 -1.12535058e+00 -6.88083882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3060 -2.8604 -1.7489 3.3666 -88.4581 -116.2401 -117.9693 -8.4320 0.7569 6.1225 19.0978 -8.6843 -10.4135 -8.4320 0.7569 6.1225 -84.1180 -84.8516 -38.1936 68.3864 -52.2878 0.1257 -14.0622 -1.7844 -25.8200 -21.9278 -4743.8454 -1784.1677 -607.3330 124.4930 37.2642 10.3946 -20.1892 91.1623 -23.1283 -1095.2678 -970.9245 -457.0204 0.1692 15.3264 88.2526 0 -1329.8874569 9.271E-9 5.802E-5 14.198724,-6.4565632,-7.7421608,-6.2690015,0.5627561,4.5519619 C01 [X(C11H13N1O6S1)] 0.1203789 -1.1253506 -0.6880839 @ 0.000008007 0.000034245 -0.000009576 0.000040129 0.000012806 -0.000046514 -0.000020436 -0.000024055 -0.000007553 -0.000034533 0.000025430 0.000089004 -0.000009446 0.000036461 -0.000009803 -0.000159531 0.000027431 0.000053673 -0.000024699 -0.000029203 -0.000005305 -0.000020540 0.000046238 -0.000017237 -0.000011308 0.000077250 0.000056614 0.000230057 -0.000016705 -0.000150628 0.000037690 -0.000075586 0.000002580 -0.000279798 -0.000093221 0.000071389 -0.000000234 0.000003986 -0.000000857 0.000205202 0.000044737 -0.000036250 0.000036816 -0.000156784 0.000065802 -0.000010292 0.000048287 -0.000028657 -0.000005801 0.000022190 -0.000011976 -0.000007883 0.000022413 -0.000008006 0.000001337 -0.000000442 -0.000000094 -0.000012546 -0.000003922 0.000001349 -0.000032346 0.000013578 0.000033908 -0.000001082 0.000012399 -0.000007634 0.000002436 0.000009199 0.000017448 0.000014514 0.000006098 -0.000006917 0.000017110 -0.000017593 -0.000007611 0.000036116 -0.000014601 -0.000038273 -0.000005508 -0.000008894 0.000001019 0.000007891 -0.000005906 0.000001631 0.000000754 0.000008644 -0.000006719 0.000000163 -0.000000569 0.000000605 -0.000000828 -0.000004649 0.000002527 -0.000001412 0.000000738 0.000002063 274.18579999999986 AuxInfo=1/0/N:17,19,16,18,15,9,10,11,12,14,13,8,3,4,5,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.2,17.1/rA:32SOOOOOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s2s10;s1s2s11;s6s7s12;s1s8;s15;s16;s8;s17s18;s9;s10;s11;s12;s13;s3;s4;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000186782 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.18579999999986 0 1 AuxInfo=1/0/N:17,19,16,18,15,9,10,11,12,14,13,8,3,4,5,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.2,17.1/rA:32SOOOOOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s2s10;s1s2s11;s6s7s12;s1s8;s15;s16;s8;s17s18;s9;s10;s11;s12;s13;s3;s4;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3803.inp" -scrdir="/scratch/" chk=000186782-Freq.chk nprocshared=4 mem=3GB #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 000186782 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 16 16 16 14 12 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 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 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| 0.000366 0.000092 0.053416 0.017940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.482127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.0311668728 224 520 224 75 75 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 0 274.18579999999986 AuxInfo=1/0/N:17,19,16,18,15,9,10,11,12,14,13,8,3,4,5,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.2,17.1/rA:32SOOOOOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s2s10;s1s2s11;s6s7s12;s1s8;s15;s16;s8;s17s18;s9;s10;s11;s12;s13;s3;s4;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693177 0.000000 5.222366 4.181488 0.000000 6.025664 3.786042 2.866303 0.000000 3.178257 3.735497 2.848006 4.821965 0.000000 6.333400 3.641651 5.211348 2.719983 6.472201 0.000000 5.152061 2.767284 6.081898 4.387872 6.425384 2.326041 0.000000 2.769322 3.405948 6.415675 6.339046 4.598210 6.266733 5.131746 0.000000 4.184962 2.869056 1.465280 2.375311 2.455155 4.298379 4.906797 5.062444 0.000000 4.662553 2.474946 2.477560 1.462981 3.831560 2.827970 3.683701 5.345437 1.535404 0.000000 2.823511 2.460512 2.401310 3.781722 1.458475 5.139051 5.057786 4.317659 1.539657 2.563368 0.000000 4.045401 1.466255 3.822524 2.529154 4.236389 2.413928 2.494745 4.211050 2.508762 1.560329 2.936000 0.000000 1.859119 1.485780 3.754179 4.220556 2.435013 4.834495 4.227006 2.894922 2.490064 2.939696 1.536713 2.432000 0.000000 5.056449 2.395671 5.048746 3.164334 5.706980 1.424694 1.237102 5.066042 3.898574 2.585534 4.339842 1.527248 3.741194 0.000000 1.840526 3.415070 6.510223 6.809685 4.431975 6.748454 5.360715 1.354509 5.265812 5.608655 4.182870 4.588320 2.821591 5.428517 0.000000 2.793363 4.640872 7.831675 8.183506 5.613934 7.929970 6.290358 2.439881 6.634304 6.947409 5.458169 5.884142 4.163873 6.559803 1.418765 0.000000 4.105232 5.614949 8.914618 9.022068 6.727181 8.594573 6.929757 2.825398 7.643076 7.897857 6.602920 6.699956 5.226590 7.264833 2.424419 1.408938 0.000000 4.036879 4.603039 7.662297 7.360113 5.863684 7.063354 5.868538 1.364812 6.288838 6.497005 5.651957 5.256259 4.237882 5.920463 2.332369 2.774991 2.425859 0.000000 4.612703 5.608406 8.848631 8.661282 6.844649 8.207357 6.745458 2.439740 7.502078 7.708884 6.695387 6.436975 5.266896 6.986877 2.772508 2.440610 1.417420 1.410585 0.000000 4.497309 3.289301 2.120955 2.542783 2.655295 4.533277 5.258931 4.797403 1.112788 2.154003 2.170543 2.764813 2.744153 4.204594 5.251055 6.658899 7.519390 5.901147 7.198538 0.000000 4.847730 2.743367 2.696892 2.134009 4.207881 3.042069 3.709715 5.970921 2.180577 1.110469 2.858319 2.188690 3.378749 2.797875 6.019622 7.269466 8.323269 7.177772 8.291633 3.081881 0.000000 3.008617 2.712896 2.609446 4.142087 2.130240 5.325781 5.117356 5.020974 2.165610 2.828617 1.111203 3.339613 2.186444 4.517039 4.646183 5.786547 7.042826 6.382050 7.310222 3.082111 2.672881 0.000000 4.346948 2.140056 4.147421 2.705708 4.367765 2.788505 3.083616 3.849170 2.763714 2.180279 3.317560 1.115254 2.673836 2.150214 4.537421 5.877138 6.519756 4.743791 6.039062 2.551192 3.094980 4.002111 0.000000 2.420998 2.133555 4.127052 4.355094 2.696250 5.029441 4.573681 2.295600 2.786223 3.331390 2.209206 2.673918 1.107398 4.022687 2.695226 4.111397 4.949940 3.544172 4.730943 2.576487 4.040212 3.123852 2.432550 0.000000 6.072556 4.722383 0.991656 2.450948 3.749445 5.041344 6.276886 7.023561 2.002400 2.602988 3.267968 4.066726 4.475133 5.151424 7.250456 8.609007 9.630187 8.208631 9.459369 2.395915 2.886690 3.511519 4.306668 4.737159 0.000000 6.515388 4.037025 3.796261 0.995477 5.682381 1.948557 3.963369 6.692082 3.248181 2.004691 4.529755 2.662589 4.761025 2.778060 7.195352 8.527221 9.307630 7.634147 8.911517 3.430932 2.440806 4.804357 2.891687 4.910795 3.368397 0.000000 4.109708 4.430259 2.381280 4.819287 0.993339 6.788025 7.005523 5.559544 2.534237 4.007748 1.987540 4.733728 3.279449 6.189086 5.424236 6.596483 7.716156 6.810136 7.819751 2.794047 4.312124 2.426870 4.898244 3.556252 3.264636 5.745644 0.000000 7.039084 4.365101 6.149823 3.641552 7.410447 0.995115 2.406444 6.908882 5.271392 3.778891 6.047667 3.285544 5.664085 1.989761 7.373274 8.466300 9.068887 7.612216 8.680922 5.526760 3.847244 6.160769 3.656690 5.879499 5.958759 2.776324 7.744028 0.000000 2.907479 5.052962 8.122172 8.695602 5.848826 8.466213 6.738609 3.419864 7.033927 7.370445 5.720958 6.415945 4.581079 7.066881 2.189507 1.094310 2.187272 3.868688 3.443262 7.199758 7.549060 5.862603 6.566141 4.749352 8.961720 9.054665 6.792298 8.986161 0.000000 4.966687 6.595649 9.928072 10.081060 7.672233 9.566786 7.789052 3.920383 8.682286 8.928955 7.584455 7.724767 6.238446 8.217960 3.423723 2.173420 1.095004 3.428128 2.188635 8.591261 9.302737 7.955547 7.583811 6.019502 10.668453 10.349113 8.654186 9.993202 2.523703 0.000000 4.857886 4.986247 7.819196 7.254269 6.262905 6.956611 6.019034 2.089138 6.433180 6.588389 6.040336 5.347942 4.694319 5.969793 3.302652 3.869818 3.433148 1.095686 2.188535 5.891488 7.384505 6.872703 4.640443 3.838082 8.253851 7.489150 7.150203 7.494112 4.962947 4.357029 0.000000 5.705899 6.579739 9.813793 9.488444 7.849652 8.929300 7.488259 3.419291 8.451134 8.620173 7.721740 7.305737 6.292687 7.767438 3.865560 3.442659 2.196439 2.178689 1.093749 8.075104 9.244966 8.370883 6.825184 5.687926 10.382508 9.695714 8.812363 9.348502 4.366567 2.546597 2.530714 0.000000 C11H13NO6S 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 0 274.18579999999986 AuxInfo=1/0/N:17,19,16,18,15,9,10,11,12,14,13,8,3,4,5,6,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.2,17.1/rA:32SOOOOOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s2s10;s1s2s11;s6s7s12;s1s8;s15;s16;s8;s17s18;s9;s10;s11;s12;s13;s3;s4;s5;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5038460 0.2111717 0.1677405 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= 10440 NPrTT= 53087 LenC2= 9072 LenP2D= 28844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.63D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1329.54611928139 -1329.44256755012 0.103551731264 -1329.76856410354 -0.325996553418 -1329.61579331617 0.152770787367 -1329.84955110048 -0.233757784308 -1329.88587920047 -0.036328099987 -1329.88730150998 -0.001422309512 -1329.88746655730 -0.000165047321 -1329.88749695632 -0.000030399024 -1329.88750136176 -0.000004405441 -1329.88742806547 0.000073296300 -1329.88742793849 0.000000126970 -1329.88742827597 -0.000000337479 -1329.88742840628 -0.000000130305 -1329.88742842435 -0.000000018075 -1329.88742842565 -0.000000001297 -1329.88742842570 -0.000000000050 -1329.88742842574 -0.000000000036 -1329.88742843 18 1.324700311751e+03 -6.363677129683e+03 2.092058222633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237422. 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= 25200 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= 1.13D-14 1.01D-09 XBig12= 3.29D+02 9.82D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.13D-14 1.01D-09 XBig12= 1.09D+02 2.41D+00. 96 vectors produced by pass 2 Test12= 1.13D-14 1.01D-09 XBig12= 4.42D-01 5.77D-02. 96 vectors produced by pass 3 Test12= 1.13D-14 1.01D-09 XBig12= 4.25D-04 1.93D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.01D-09 XBig12= 8.58D-08 3.01D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.01D-09 XBig12= 8.17D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.01D-09 XBig12= 1.72D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.288 -16.996 145.147 5.003 16.404 127.382 357.788 -42.624 241.901 25.124 49.590 267.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2135.800S 2017-12-12T09:21:00.000+01:00 -88.09470 -18.84044 -18.79483 -18.78886 -18.77440 -18.77435 -18.76135 -14.00957 -10.06358 -9.99087 -9.98279 -9.97572 -9.97356 -9.96684 -9.96583 -9.94753 -9.93310 -9.92594 -9.92164 -7.69628 -5.71956 -5.71429 -5.70561 -1.04255 -0.97064 -0.96624 -0.95164 -0.94043 -0.92474 -0.88077 -0.75173 -0.73971 -0.73074 -0.71537 -0.67045 -0.63080 -0.58830 -0.58189 -0.57043 -0.55265 -0.53751 -0.49657 -0.48592 -0.47744 -0.47111 -0.45354 -0.44687 -0.44501 -0.43169 -0.42484 -0.42044 -0.40827 -0.39686 -0.38421 -0.37787 -0.36999 -0.36958 -0.36553 -0.35658 -0.33888 -0.32148 -0.30641 -0.30564 -0.30155 -0.28530 -0.28120 -0.27291 -0.26209 -0.25981 -0.24846 -0.23633 -0.22792 -0.22306 -0.21764 -0.19863 -0.07754 -0.06796 -0.05371 -0.00536 -0.00283 0.01683 0.03352 0.05735 0.06280 0.07680 0.08562 0.08981 0.09807 0.10679 0.11785 0.12185 0.12450 0.12849 0.13047 0.14059 0.14532 0.15002 0.15435 0.16364 0.17718 0.19220 0.20136 0.21273 0.21635 0.22056 0.22963 0.23582 0.24419 0.25344 0.26349 0.28324 0.28746 0.29532 0.31186 0.32151 0.32370 0.32681 0.33767 0.34407 0.34973 0.35539 0.35915 0.36268 0.37282 0.38100 0.39091 0.39371 0.39954 0.40776 0.40907 0.41758 0.42961 0.43813 0.45281 0.46102 0.47605 0.49510 0.49987 0.52020 0.53076 0.53631 0.54689 0.55973 0.58128 0.59039 0.59579 0.59915 0.62163 0.62429 0.63529 0.64971 0.65697 0.67210 0.68118 0.71468 0.73496 0.73840 0.74540 0.75577 0.78245 0.80479 0.81414 0.82777 0.83549 0.85743 0.86919 0.87863 0.88774 0.89314 0.90772 0.92129 0.93023 0.93671 0.95420 0.96316 0.98142 0.99070 1.03289 1.05285 1.05743 1.07399 1.11123 1.11515 1.13111 1.15845 1.16299 1.19089 1.19840 1.26057 1.26725 1.31800 1.35931 1.40814 1.46436 1.47952 1.55696 1.64979 1.68022 1.74115 1.75918 1.77438 5.13218 5.15741 5.29757 7.49257 22.30467 22.35847 22.46501 22.47114 22.53666 22.54575 22.56994 22.61761 22.62694 22.65291 22.71500 31.52660 41.41803 41.47137 41.49831 41.53223 41.54415 41.55345 191.75420 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.285727 -0.201485 -0.463312 -0.468934 -0.439449 -0.479682 -0.162076 -0.016715 -0.150644 -0.159186 -0.039686 -0.081605 -0.438860 0.143511 -0.190593 -0.189305 -0.160322 -0.346423 -0.190555 0.230822 0.242223 0.235881 0.250670 0.307168 0.370648 0.382081 0.365935 0.399644 0.247550 0.242647 0.240749 0.233575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O O N C C C C C C C C C C C 0.285727 -0.201485 -0.092663 -0.086852 -0.073515 -0.080037 -0.162076 -0.016715 0.080178 0.083037 0.196195 0.169066 -0.131693 0.143511 -0.190593 0.058245 0.082325 -0.105674 0.043019 0.00000 2.81253829e-01 1.12263410e+00 6.44077833e-01 2.20288386e+02 -1.69956117e+01 1.45147391e+02 5.00282078e+00 1.64037713e+01 1.27381584e+02 -8.2847 -3.8778 -0.0011 -0.0005 0.0014 6.7336 16.3420 29.6523 39.4149 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 16.2462 29.6405 39.4127 45.3693 72.9728 100.1029 125.2456 142.4084 171.2496 185.7831 219.4792 243.8693 268.8368 279.3964 291.5704 337.7581 361.3144 384.0566 397.1452 403.2537 423.0604 428.7980 444.9551 472.9897 491.7513 515.3700 536.8093 547.9903 556.3541 579.8266 611.6457 613.2885 681.9256 702.2662 737.7694 762.2323 786.7341 870.5457 882.0203 911.9892 950.5114 953.0717 960.7235 988.3842 991.5930 1001.9500 1022.6605 1033.7947 1044.8396 1052.8764 1056.7498 1063.5157 1081.4535 1085.6235 1114.9714 1164.6119 1165.4883 1209.5426 1215.7376 1227.7313 1248.8942 1254.0168 1267.5144 1283.8267 1305.2790 1308.7206 1317.5974 1320.5463 1340.3306 1376.9807 1388.2877 1402.0129 1402.1198 1434.7181 1555.0562 1570.6495 1707.6961 2932.3798 2959.4792 2976.1737 2993.1526 3010.6808 3134.0317 3143.7871 3161.1295 3177.5293 3484.4506 3520.5086 3535.7005 3559.9592 7.3888 9.2023 4.7129 7.3245 6.8695 7.7380 8.8559 6.5023 6.3784 7.0751 4.6687 5.9152 4.7739 5.6639 6.2224 6.1008 7.3467 4.7865 4.7345 3.4096 4.1758 1.3450 1.2746 3.2380 3.2588 2.2825 1.8146 4.6509 3.3429 2.5905 7.0526 1.7984 3.7993 7.0248 3.1436 1.4319 5.7909 6.7574 1.2994 7.1276 1.4267 6.4523 6.1171 6.3620 1.3384 4.6512 4.5434 2.6949 3.0797 3.6238 2.7492 3.4571 1.9249 2.6080 2.7035 1.0753 1.2606 1.2994 1.1933 1.1504 1.3237 1.1599 1.4065 1.4954 1.1876 1.1968 1.2720 9.7304 1.3715 1.7455 1.5565 1.6032 1.8012 1.9349 5.9884 5.5768 9.8483 1.0798 1.0815 1.0843 1.0860 1.0851 1.0884 1.0892 1.0953 1.1014 1.0652 1.0642 1.0654 1.0656 0.0011 0.0048 0.0043 0.0089 0.0216 0.0457 0.0818 0.0777 0.1102 0.1439 0.1325 0.2073 0.2033 0.2605 0.3117 0.4101 0.5651 0.4160 0.4400 0.3267 0.4403 0.1457 0.1487 0.4268 0.4643 0.3572 0.3081 0.8229 0.6096 0.5131 1.5545 0.3985 1.0409 2.0412 1.0081 0.4902 2.1118 3.0173 0.5956 3.4928 0.7594 3.4531 3.3265 3.6618 0.7754 2.7511 2.7996 1.6969 1.9809 2.3668 1.8089 2.3038 1.3264 1.8110 1.9802 0.8593 1.0089 1.1200 1.0391 1.0216 1.2165 1.0747 1.3314 1.4522 1.1922 1.2077 1.3011 9.9975 1.4517 1.9499 1.7675 1.8567 2.0863 2.3466 8.5320 8.1058 16.9213 5.4708 5.5808 5.6586 5.7323 5.7948 6.2984 6.3426 6.4484 6.5520 7.6202 7.7714 7.8472 7.9565 0.7019 3.3922 1.8626 0.3421 2.5778 3.0832 1.1016 0.3874 1.0764 7.5048 4.2499 1.8728 7.2778 6.5622 4.2359 6.3852 7.3443 11.7811 7.2688 2.7747 22.7133 77.8759 192.5613 9.1120 2.1476 56.8400 41.3347 73.2596 58.9630 100.4996 4.3012 128.4796 28.1480 45.7876 8.6009 74.7185 60.4692 18.5511 0.2865 42.4174 0.3338 4.0798 4.2735 486.7757 1.7123 54.3224 18.9737 8.6122 84.2379 34.5180 30.4188 35.0931 12.9040 102.9613 66.7074 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