Gaussian 09 GINC-KIMIK2034 CBGUSER 000245192 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 293.1048999999998 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,7,8,17,9,16,18,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClClSOO1NCCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s9;s1s7;s2s8;s10;s11;s3s14s15;s3;s4s5s17;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s15;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5158.inp" -scrdir="/scratch/" chk=000245192.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245192 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 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 12 13 16 17 18 33 18 7 8 9 12 19 20 13 21 22 10 11 14 23 15 24 25 26 27 28 16 29 16 30 18 31 32 1.7887 1.7863 1.7472 1.8152 1.3836 0.9946 1.2062 1.4836 1.4804 1.4076 1.5332 1.1142 1.1168 1.5334 1.118 1.1152 1.419 1.4181 1.3904 1.0875 1.3918 1.0873 1.1058 1.1072 1.1054 1.1079 1.3992 1.0966 1.3984 1.0931 1.4882 1.1092 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 18 7 7 8 6 6 6 12 12 19 6 6 6 13 13 21 6 6 10 9 9 14 9 9 15 1 1 1 7 7 25 2 2 2 8 8 27 10 10 16 11 11 16 3 3 14 3 3 3 18 18 31 4 4 5 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 17 33 8 9 9 12 19 20 19 20 20 13 21 22 21 22 22 10 11 11 14 23 23 15 24 24 7 25 26 25 26 26 8 27 28 27 28 28 16 29 29 16 30 30 14 15 15 18 31 32 31 32 32 5 17 17 103.6484 112.2591 115.6879 120.8656 120.9216 108.7654 110.6919 111.2684 110.184 110.305 105.6083 111.8466 109.3821 109.1541 110.2116 110.4392 105.6098 120.3779 120.4447 119.1088 120.1042 120.7712 119.1209 120.0895 120.8303 119.0799 107.873 108.2 108.258 112.2767 112.2021 107.8908 107.9311 108.0593 108.1676 112.5176 112.1394 107.8695 120.102 119.7891 120.1055 120.0852 119.475 120.4393 121.0094 118.3914 120.5056 105.7394 112.0323 108.5835 112.446 110.9316 107.0998 119.3953 110.3249 130.2781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 33 33 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 11 11 6 6 10 10 9 9 23 23 9 9 24 24 10 10 29 29 11 11 30 30 3 3 31 31 32 32 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 17 17 17 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 14 15 18 31 32 5 17 12 19 20 12 19 20 13 21 22 13 21 22 10 11 10 11 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 14 23 14 23 15 24 15 24 16 29 16 29 16 30 16 30 3 15 3 15 3 14 3 14 4 5 4 5 4 5 -67.1331 116.3683 102.6071 -20.212 -138.2924 -1.5267 178.8949 103.6425 -17.5464 -134.6534 -94.2214 144.5897 27.4827 84.6948 -152.9189 -37.8212 -77.4305 44.9559 160.0535 -172.1817 10.8568 -10.9801 172.0584 179.5518 -61.3215 60.398 -58.9486 60.1781 -178.1024 57.2623 176.3891 -61.8914 179.9613 -60.9037 60.9188 58.05 177.1851 -60.9925 -58.2588 60.8763 -177.3013 -177.1781 2.1249 -0.1763 179.1268 176.8109 -2.9958 -0.1889 -179.9956 0.0385 179.3735 -179.2761 0.0589 0.6911 -179.5674 -179.4989 0.2427 -175.9573 0.4675 4.7098 -178.8654 175.6817 -0.8351 -4.0573 179.4259 -85.5667 94.9148 36.9888 -142.5298 156.8981 -22.6204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55035 LenC2= 9339 LenP2D= 28870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00321 0.00341 0.00517 0.00746 0.00894 0.00918 0.00982 0.01854 0.01904 0.01953 0.01955 0.01969 0.02111 0.02137 0.02155 0.02169 0.02245 0.02481 0.03756 0.04517 0.04571 0.04862 0.05385 0.05430 0.05471 0.05721 0.05725 0.06839 0.07348 0.09062 0.09133 0.11419 0.12770 0.12789 0.13883 0.15304 0.15722 0.15962 0.15995 0.16002 0.16022 0.16060 0.16094 0.16532 0.18579 0.19041 0.21572 0.21948 0.22021 0.22276 0.22684 0.22809 0.23606 0.24001 0.24986 0.25266 0.25280 0.25891 0.27109 0.27173 0.28678 0.29034 0.29276 0.29680 0.31831 0.32081 0.32172 0.32423 0.32440 0.32719 0.32843 0.32926 0.33018 0.33063 0.33106 0.34005 0.34454 0.34518 0.34874 0.35199 0.35273 0.39001 0.40618 0.42147 0.44251 0.44677 0.45404 0.46640 0.48221 0.48777 0.49525 0.98180 RFO step: Lambda=-1.31896940D-07. 1 2 3 0.00139050 0.00000116 0.00000000 0.00000056 0.00000012 0.00000012 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 A56 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 3.57265 3.57255 3.48177 3.62586 2.65903 1.88145 2.36116 2.78292 2.78334 2.67084 2.91213 2.08696 2.08695 2.91244 2.08675 2.08700 2.70300 2.70047 2.65987 2.06708 2.66179 2.06674 2.07902 2.07754 2.07908 2.07741 2.67259 2.06854 2.67175 2.06943 2.85197 2.07726 2.07669 1.77370 1.89991 2.04553 2.11852 2.11910 1.93744 1.90689 1.93615 1.90225 1.91974 1.85942 1.93691 1.93634 1.90655 1.91933 1.90318 1.85963 2.11602 2.11638 2.05079 2.11578 2.10872 2.05851 2.11145 2.11105 2.06056 1.90700 1.84802 1.84948 1.95929 1.96469 1.92818 1.90714 1.84787 1.85013 1.95977 1.96384 1.92797 2.10307 2.08944 2.09066 2.10737 2.08577 2.09000 2.13397 2.07006 2.07777 1.93504 1.86722 1.85732 1.95291 1.90777 1.94112 2.12742 1.95072 2.20500 -1.04072 2.15818 1.86483 -0.26894 -2.34551 -0.03319 3.09889 1.66122 -0.43711 -2.48189 -1.48921 2.69564 0.65086 1.65646 -2.48741 -0.44246 -1.47629 0.66303 2.70798 -3.07766 0.06401 0.05471 -3.08680 3.12728 -1.11129 1.07756 -1.05483 0.98979 -3.10455 0.97774 3.02236 -1.07198 3.12162 -1.11674 1.07153 0.97248 3.01731 -1.07761 -1.06064 0.98419 -3.11073 3.13028 0.00894 -0.01139 -3.13273 3.13857 0.01460 -0.00295 -3.12692 0.01763 -3.12857 3.13952 -0.00667 0.01124 -3.12114 3.13571 0.00333 -3.09317 -0.00913 0.05303 3.13707 3.08100 -0.00517 -0.06983 3.12719 -1.42109 1.71048 0.66193 -2.48969 2.81998 -0.33164 0.00005 0.00004 0.00000 -0.00007 -0.00008 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 0.00000 -0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00002 0.00005 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00000 -0.00009 0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00007 -0.00012 0.00002 0.00005 -0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00005 -0.00009 0.00004 -0.00001 -0.00003 -0.00001 0.00007 -0.00009 0.00007 -0.00003 0.00000 0.00004 0.00065 0.00051 0.00029 0.00023 0.00017 0.00001 -0.00003 -0.00049 -0.00049 -0.00052 0.00024 0.00024 0.00020 -0.00019 -0.00009 -0.00004 -0.00091 -0.00082 -0.00076 -0.00066 -0.00041 0.00009 0.00034 -0.00010 -0.00015 -0.00006 -0.00005 -0.00010 -0.00001 -0.00007 -0.00012 -0.00003 -0.00019 -0.00022 -0.00015 -0.00027 -0.00030 -0.00023 -0.00026 -0.00029 -0.00023 0.00015 0.00008 -0.00009 -0.00016 -0.00011 -0.00009 0.00013 0.00015 -0.00003 0.00011 0.00004 0.00018 -0.00005 -0.00001 -0.00007 -0.00003 -0.00002 0.00012 -0.00016 -0.00002 0.00006 -0.00008 0.00002 -0.00012 0.00021 0.00017 0.00021 0.00017 0.00028 0.00024 0.00019 0.00013 0.00018 -0.00040 -0.00012 -0.00002 -0.00001 0.00007 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00007 0.00004 0.00010 0.00002 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00016 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-0.00122 -0.00067 -0.00055 -0.00065 -0.00009 0.00066 -0.00069 0.00006 -0.00003 -0.00013 0.00007 -0.00003 -0.00014 0.00006 0.00000 -0.00010 0.00010 -0.00006 -0.00019 0.00007 -0.00012 -0.00025 0.00001 -0.00007 -0.00020 0.00006 0.00057 0.00031 -0.00016 -0.00042 -0.00063 -0.00051 0.00010 0.00021 0.00004 -0.00022 0.00028 0.00003 0.00008 -0.00006 -0.00003 -0.00017 -0.00013 0.00015 0.00012 0.00041 0.00007 -0.00021 0.00021 -0.00007 0.00025 -0.00035 0.00041 -0.00018 0.00030 -0.00030 3.57285 3.57271 3.48194 3.62545 2.65886 1.88143 2.36112 2.78298 2.78333 2.67083 2.91206 2.08697 2.08694 2.91238 2.08679 2.08701 2.70292 2.70048 2.65993 2.06707 2.66180 2.06673 2.07901 2.07752 2.07907 2.07739 2.67241 2.06850 2.67172 2.06940 2.85182 2.07727 2.07671 1.77365 1.89988 2.04558 2.11851 2.11906 1.93735 1.90693 1.93617 1.90226 1.91975 1.85944 1.93707 1.93628 1.90650 1.91937 1.90311 1.85960 2.11595 2.11638 2.05085 2.11578 2.10873 2.05851 2.11140 2.11108 2.06058 1.90688 1.84798 1.84942 1.95931 1.96478 1.92826 1.90697 1.84782 1.85005 1.95983 1.96397 1.92805 2.10296 2.08940 2.09081 2.10728 2.08579 2.09008 2.13398 2.06988 2.07795 1.93517 1.86727 1.85724 1.95292 1.90774 1.94104 2.12741 1.95075 2.20498 -1.03871 2.15989 1.86472 -0.26918 -2.34565 -0.03263 3.09889 1.66215 -0.43616 -2.48100 -1.48886 2.69602 0.65117 1.65522 -2.48854 -0.44368 -1.47696 0.66247 2.70733 -3.07776 0.06467 0.05402 -3.08674 3.12725 -1.11142 1.07763 -1.05486 0.98966 -3.10448 0.97774 3.02226 -1.07188 3.12156 -1.11693 1.07160 0.97237 3.01706 -1.07760 -1.06071 0.98399 -3.11067 3.13084 0.00926 -0.01156 -3.13314 3.13794 0.01408 -0.00285 -3.12671 0.01766 -3.12878 3.13980 -0.00664 0.01132 -3.12120 3.13568 0.00316 -3.09330 -0.00897 0.05315 3.13748 3.08107 -0.00538 -0.06962 3.12711 -1.42085 1.71013 0.66234 -2.48987 2.82028 -0.33193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000020 0.005900 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.103263e-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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 12 13 16 17 18 33 18 7 8 9 12 19 20 13 21 22 10 11 14 23 15 24 25 26 27 28 16 29 16 30 18 31 32 1.8906 1.8905 1.8425 1.9187 1.4071 0.9956 1.2495 1.4727 1.4729 1.4133 1.541 1.1044 1.1044 1.5412 1.1043 1.1044 1.4304 1.429 1.4075 1.0939 1.4086 1.0937 1.1002 1.0994 1.1002 1.0993 1.4143 1.0946 1.4138 1.0951 1.5092 1.0992 1.0989 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 18 7 7 8 6 6 6 12 12 19 6 6 6 13 13 21 6 6 10 9 9 14 9 9 15 1 1 1 7 7 25 2 2 2 8 8 27 10 10 16 11 11 16 3 3 14 3 3 3 18 18 31 4 4 5 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 17 33 8 9 9 12 19 20 19 20 20 13 21 22 21 22 22 10 11 11 14 23 23 15 24 24 7 25 26 25 26 26 8 27 28 27 28 28 16 29 29 16 30 30 14 15 15 18 31 32 31 32 32 5 17 17 101.6255 108.8569 117.2003 121.3824 121.4153 111.0069 109.2569 110.933 108.9912 109.9933 106.5367 110.9767 110.9442 109.2375 109.9695 109.0441 106.5487 121.2388 121.2597 117.5015 121.2253 120.8209 117.944 120.9771 120.9541 118.0614 109.2631 105.8836 105.9676 112.2591 112.5686 110.4764 109.2712 105.8753 106.0048 112.2864 112.5195 110.4648 120.4971 119.7163 119.7862 120.7437 119.506 119.7482 122.2674 118.6054 119.0472 110.8699 106.9836 106.4166 111.8933 109.3074 111.2179 121.8922 111.7678 126.3374 -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 = -0.0001|-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 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 17 17 16 16 16 33 33 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 11 11 6 6 10 10 9 9 23 23 9 9 24 24 10 10 29 29 11 11 30 30 3 3 31 31 32 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 16 16 17 17 17 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 14 15 18 31 32 5 17 12 19 20 12 19 20 13 21 22 13 21 22 10 11 10 11 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 14 23 14 23 15 24 15 24 16 29 16 29 16 30 16 30 3 15 3 15 3 14 3 14 4 5 4 5 4 -59.6286 123.6547 106.8468 -15.409 -134.388 -1.9016 177.5535 95.1808 -25.0445 -142.202 -85.3257 154.449 37.2914 94.9084 -142.5181 -25.3512 -84.5849 37.9886 155.1556 -176.3372 3.6673 3.1349 -176.8606 179.1797 -63.672 61.7396 -60.4373 56.711 -177.8774 56.0203 173.1686 -61.4198 178.8557 -63.9846 61.3941 55.7192 172.879 -61.7424 -60.77 56.3897 -178.2317 179.3516 0.5124 -0.6527 -179.4919 179.8267 0.8363 -0.1689 -179.1594 1.0098 -179.2536 179.8814 -0.3821 0.6439 -178.8282 179.6628 0.1907 -177.2255 -0.5228 3.0382 179.7408 176.5281 -0.2962 -4.001 179.1746 -81.4227 98.003 37.9257 -142.6486 161.5729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1048999999998 AuxInfo=1/0/N:10,11,14,15,12,13,7,8,17,9,16,18,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClClSOO1NCCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s9;s1s7;s2s8;s10;s11;s3s14s15;s3;s4s5s17;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s15;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.093534 0.000000 8.672965 8.542485 0.000000 10.013876 8.130274 3.231550 0.000000 11.588808 10.148411 3.434324 2.237729 0.000000 4.025530 4.048000 5.956211 6.599702 8.429503 0.000000 2.689504 4.816540 6.832827 7.902152 9.603646 1.483635 0.000000 4.915218 2.688647 6.845285 6.908675 8.914669 1.480382 2.509343 0.000000 4.883193 4.819356 4.548839 5.415847 7.116915 1.407610 2.515019 2.512863 0.000000 6.242030 4.698309 4.032736 4.224247 6.081046 2.452539 3.813163 2.896105 1.418964 0.000000 4.739779 6.134226 4.008917 5.671581 7.027703 2.452628 2.897408 3.810158 1.418125 2.445884 0.000000 1.788714 5.882442 7.370332 8.368364 10.068160 2.452603 1.533168 3.414299 3.333163 4.603879 3.481854 0.000000 5.786282 1.786311 7.177587 7.326241 9.236441 2.496456 3.274080 1.533398 3.229963 3.410834 4.447091 4.538381 0.000000 7.226050 5.912166 2.743977 3.091625 4.754878 3.719925 4.948064 4.285687 2.434280 1.390378 2.806452 5.650315 4.676582 0.000000 5.985842 7.102084 2.707750 4.873928 5.907972 3.720933 4.288654 4.946364 2.434616 2.806427 1.391821 4.786228 5.476471 2.428968 0.000000 7.117432 7.004758 1.747207 3.534275 4.642652 4.210657 5.137372 5.135157 2.803904 2.417092 2.417466 5.725640 5.567281 1.399203 1.398429 0.000000 9.401917 9.214757 1.815192 2.357875 2.447583 6.681186 7.685372 7.454797 5.340499 4.639020 4.990300 7.971227 8.022650 3.360733 3.823712 2.800782 0.000000 10.422416 9.219092 2.641084 1.383593 1.206171 7.295244 8.465766 7.822039 5.992299 4.990755 5.924932 8.884905 8.243038 3.682206 4.863755 3.594346 1.488226 0.000000 2.870410 4.364545 7.765681 8.718086 10.479408 2.147309 1.114238 2.561264 3.369964 4.524310 3.908689 2.184260 3.009659 5.750740 5.285673 6.064615 8.667661 9.360928 0.000000 2.857628 5.487977 6.498147 8.006161 9.514250 2.156520 1.116834 3.349298 2.669948 4.041882 2.570326 2.187765 3.805543 4.971541 3.882443 4.905962 7.553455 8.416222 1.777213 0.000000 5.719731 2.863753 6.618287 6.200782 8.311529 2.130746 3.410804 1.118032 2.719799 2.605898 4.111613 4.072242 2.187671 3.931961 5.050382 4.978136 6.994802 7.229376 3.624370 4.239715 0.000000 4.553191 2.868199 7.839971 7.857283 9.903209 2.125706 2.620936 1.115217 3.400374 3.927537 4.572282 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3.027080 3.742210 2.742584 1.099239 2.173291 8.188755 7.279381 6.227911 7.656205 4.739096 5.586905 7.613533 6.540985 8.335653 6.994853 2.909904 4.123903 0.000000 10.129053 10.312715 2.465966 3.329838 2.634762 7.673571 8.581632 8.440914 6.319442 5.674140 5.828484 8.683459 9.101455 4.408821 4.595089 3.713834 1.098936 2.140575 9.602736 8.476481 7.951450 9.316274 6.361826 6.598328 9.102639 7.823590 9.819940 8.476361 4.259226 4.588213 1.813938 0.000000 11.355414 8.609618 4.210715 0.995622 2.392187 7.708479 9.050989 7.826741 6.558058 5.243550 6.889770 9.586699 7.999558 4.150403 6.090835 4.686328 3.275422 1.968951 9.794704 9.192732 7.114204 8.817571 5.256866 7.960060 9.766546 9.095803 8.911243 7.176310 3.129307 6.718633 3.527703 4.078365 0.000000 0.3551133 0.1225055 0.0950235 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55035 LenC2= 9225 LenP2D= 28403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.97D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 214 214 214 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1988.20694351933 -1988.21711907290 -0.010175553569 -1988.42076815828 -0.203649085376 -1988.28124342945 0.139524728831 -1988.51010161420 -0.228858184758 -1988.51580033165 -0.005698717450 -1988.51669554181 -0.000895210152 -1988.51686346512 -0.000167923318 -1988.51686702997 -0.000003564845 -1988.51708707583 -0.000220045864 -1988.51708681770 0.000000258129 -1988.51708728910 -0.000000471393 -1988.51708753586 -0.000000246762 -1988.51708757619 -0.000000040335 -1988.51708757917 -0.000000002973 -1988.51708757924 -0.000000000069 -1988.51708757924 -0.000000000007 -1988.51708757920 0.000000000043 -1988.51708758 18 1.982600044129e+03 -7.916402597466e+03 2.335000839053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71250415e-01 -3.80138456e-01 -6.25328579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023602978 -0.024016213 0.020115036 -0.016931167 0.025442148 -0.024088612 0.021616145 0.008531525 0.044740846 -0.025347353 0.004311161 -0.017528782 0.064807064 0.024924851 0.015368538 -0.014418917 0.006578825 0.004676060 0.006970031 0.006424713 -0.000951502 0.007915072 -0.012111843 -0.005397956 -0.011238710 -0.003983984 -0.005034199 -0.003835675 -0.000201488 -0.002636007 -0.005836595 -0.001208202 0.000468059 0.018794907 0.010869809 -0.018223154 0.014109515 -0.012876386 0.024483596 0.001119375 0.009586766 -0.007231744 -0.001358129 -0.005463583 0.007142978 -0.014257753 -0.002145029 -0.006002891 0.018405471 -0.026075234 -0.016518589 -0.032728981 -0.019474100 -0.020955151 0.005086622 -0.002545186 -0.002823016 -0.002409591 -0.000350000 -0.007027400 -0.006766180 0.000113708 0.005858161 0.004129496 0.003468204 0.004086323 -0.000504941 0.002680083 -0.002148534 -0.001140268 -0.003402222 0.001438917 0.000288402 0.002514735 0.003004449 -0.002761715 0.003611153 0.001307305 0.000942255 -0.002007602 -0.002512828 -0.002310389 -0.003417193 -0.002624162 -0.001329570 -0.002115632 0.002574845 0.001918598 -0.000020889 0.000505517 -0.000022575 0.006618816 0.003775422 -0.003019965 0.007060815 -0.001236846 0.003718500 -0.001322525 0.003395322 0.064807064 0.013615370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1988.54284971286 -1988.54288854480 -0.000038831935 -1988.54288725560 0.000001289191 -1988.54288978520 -0.000002529591 -1988.54290993620 -0.000020151001 -1988.54291004323 -0.000000107036 -1988.54290990994 0.000000133287 -1988.54291034760 -0.000000437653 -1988.54291036221 -0.000000014616 -1988.54291036291 -0.000000000691 -1988.54291036314 -0.000000000234 -1988.54291036321 -0.000000000074 -1988.54291036 12 1.981615723761e+03 -7.837161201794e+03 2.295901321739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -100.699297 -100.699182 -88.097605 -18.821712 -18.778029 -14.050041 -10.050484 -9.970649 -9.970333 -9.968588 -9.965466 -9.965388 -9.949726 -9.937955 -9.921761 -9.918151 -9.918023 -9.917707 -9.177893 -9.177778 -7.697985 -7.003609 -7.003487 -6.990100 -6.989988 -6.989838 -6.989727 -5.721796 -5.716640 -5.706444 -1.026528 -0.946976 -0.896901 -0.794077 -0.787706 -0.777365 -0.742964 -0.708936 -0.703830 -0.687046 -0.659128 -0.623057 -0.596503 -0.581299 -0.563040 -0.558651 -0.528678 -0.502763 -0.471000 -0.456803 -0.445989 -0.440136 -0.436640 -0.424831 -0.422686 -0.409824 -0.404679 -0.397206 -0.389377 -0.387490 -0.386550 -0.370705 -0.364203 -0.356232 -0.353333 -0.350001 -0.342497 -0.334200 -0.313992 -0.297453 -0.286860 -0.278397 -0.268101 -0.265454 -0.264184 -0.263463 -0.245943 -0.240497 -0.213267 -0.183793 -0.081599 -0.053846 -0.045714 -0.045128 -0.027109 0.009998 0.020570 0.033192 0.057618 0.062018 0.077481 0.083519 0.094501 0.096130 0.104248 0.106884 0.107967 0.116504 0.133651 0.137859 0.144466 0.148618 0.154106 0.157573 0.164767 0.171844 0.173463 0.187169 0.191357 0.201955 0.216118 0.218932 0.232869 0.237832 0.251285 0.255705 0.266473 0.270617 0.274149 0.288822 0.297981 0.306253 0.310245 0.314033 0.317559 0.325998 0.340631 0.350870 0.353228 0.361482 0.363862 0.370772 0.388181 0.389696 0.404475 0.407279 0.410422 0.415492 0.419706 0.432908 0.435786 0.452040 0.458828 0.469577 0.483050 0.497483 0.504428 0.522744 0.540454 0.573848 0.588035 0.596809 0.603310 0.609710 0.617261 0.636351 0.643542 0.660389 0.664936 0.676570 0.683425 0.702572 0.703111 0.714846 0.725120 0.740194 0.755867 0.770857 0.786824 0.811231 0.820012 0.836679 0.862455 0.862811 0.882480 0.898550 0.905137 0.925518 0.946066 0.959520 0.974597 0.987955 1.006119 1.022542 1.027757 1.034396 1.058914 1.079842 1.086789 1.101503 1.107812 1.139418 1.147733 1.158217 1.197101 1.221385 1.251369 1.322143 1.368668 1.445976 1.472309 1.528236 1.557390 1.635624 5.132567 5.159388 5.235141 5.892910 5.894292 5.895394 5.898448 5.912783 5.913748 7.456943 8.646561 8.663310 22.286003 22.347115 22.465629 22.476701 22.546779 22.562459 22.566916 22.582757 22.603695 22.624208 22.706749 22.779245 31.531309 41.430112 41.502311 191.706369 217.519739 217.538931 137.017150 137.017150 121.096215 29.116534 29.117233 22.047164 15.958413 15.957672 15.957665 15.957428 15.958033 15.958133 15.955717 15.955793 15.954835 15.954271 15.954841 15.954147 21.398429 21.398424 18.393676 20.479917 20.479911 20.497456 20.497455 20.497815 20.497814 17.453420 17.461243 17.474467 2.511776 2.858375 1.788369 1.624939 2.225233 2.374119 1.777876 2.018499 1.757106 1.734459 2.015584 2.113823 1.661094 1.734360 1.454850 1.814246 1.463038 1.144212 1.323951 1.541729 1.122727 1.120785 1.540220 1.890355 1.417273 1.478655 1.453887 1.623905 1.338880 1.374338 1.268266 1.838397 1.626690 1.342165 1.669594 1.741756 1.478939 1.573268 1.467595 1.671549 2.393525 1.810030 2.341148 2.214984 2.291892 2.226092 2.368512 1.146025 1.909424 1.710930 2.271010 1.571983 2.143477 2.048057 2.328433 1.936537 1.972567 1.803822 1.134153 1.254908 1.513400 1.211768 1.539834 1.369751 1.469009 1.653624 1.543849 1.811174 1.412856 1.209214 1.522261 1.420834 1.314913 1.294393 1.560710 1.313708 1.413778 1.486140 1.424205 1.349023 1.336137 1.356307 1.420008 1.476790 1.231256 1.551475 1.530004 1.838753 1.548150 1.355539 1.443457 1.848447 1.555321 1.431153 1.572804 1.620120 1.610482 1.736161 1.838564 2.149871 2.191269 2.292651 1.780378 2.120949 2.031603 2.048557 1.589135 2.223040 1.806605 2.157259 1.979725 2.152039 2.459380 2.584957 3.053359 1.964255 1.822106 2.459823 1.964329 2.682837 2.643187 2.893886 3.227548 2.736920 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0.02873 -0.03868 -0.00064 -0.00037 -0.00019 0.00076 -0.00039 -0.00030 -0.00283 -0.00266 0.00077 -0.01128 -0.00716 -0.00030 0.00007 -0.02212 -0.00962 -0.01601 -0.06797 -0.00449 0.01335 -0.00637 -0.00413 0.00139 -0.01469 0.00668 -0.00006 -0.00052 0.00014 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22404 0.97399 1.01231 1.08204 0.92834 1.79489 1.79613 1.79634 0.22835 0.22826 0.22824 0.81881 0.83416 0.83715 0.81735 0.86259 0.84844 0.74383 1.22404 0.97399 1.01231 1.08197 0.92838 1.79994 1.79686 1.79057 0.22799 0.22821 0.22867 0.88274 0.84339 0.76396 0.91888 0.87636 0.73387 0.74107 1.22730 0.97847 1.00734 1.08030 0.88071 1.78940 1.81194 1.79296 0.21220 0.20891 0.21249 0.58527 0.87108 0.62049 0.31234 0.94087 0.51598 1.13238 0.85939 0.95399 0.88793 1.18357 1.06437 1.19473 0.42029 0.28627 0.43975 1.13256 0.85914 0.98023 0.85000 1.05859 1.22279 1.08785 0.22970 0.40979 0.39480 1.15909 0.83119 0.80480 0.73299 0.94560 1.08515 1.05926 0.04918 0.30798 0.19808 1.17432 0.81424 0.73450 0.63406 0.89203 0.83644 0.91105 0.17428 0.04075 0.17858 1.17432 0.81424 0.73454 0.63398 0.93779 0.84531 0.85615 0.19981 0.04907 0.14574 1.17441 0.81412 0.76679 0.31039 0.82490 0.87068 0.87082 -0.08835 0.00415 -0.00744 1.17431 0.81408 0.74613 0.53469 0.91129 0.85944 0.86629 0.03981 0.19791 0.21389 1.17431 0.81411 0.74648 0.52796 0.91711 0.86435 0.85662 0.08160 0.20359 0.16295 1.17449 0.81407 0.73668 0.77021 0.87112 0.82783 0.87881 0.22116 0.09927 0.19034 1.17449 0.81407 0.73665 0.77069 0.93587 0.83907 0.80301 0.26548 0.10769 0.13670 1.17440 0.81397 0.75406 0.55642 0.91952 0.84284 0.84570 -0.02042 0.18719 0.12596 1.17442 0.81401 0.75407 0.55125 0.91162 0.83982 0.85222 -0.00589 0.16604 0.21617 1.17439 0.81406 0.73691 0.63395 0.82488 0.87709 0.87897 0.03625 0.15019 0.12941 1.17430 0.81419 0.71902 0.81041 0.93848 0.88864 0.83470 0.22984 0.16798 0.15135 1.17472 0.81402 0.81599 0.20111 0.82948 0.84627 0.73851 0.05460 0.11394 0.13438 0.51352 0.23724 0.51229 0.23684 0.51245 0.23704 0.51356 0.23725 0.51743 0.24795 0.51738 0.24697 0.51067 0.22068 0.51093 0.19773 0.51063 0.22039 0.51084 0.19636 0.51014 0.20667 0.51385 0.23258 0.50202 0.20422 0.50494 0.20228 0.47199 0.14371 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.055263 -0.055942 0.210893 -0.422676 -0.225458 -0.173330 -0.390246 -0.390965 0.459540 -0.357851 -0.349079 -0.583995 -0.583721 -0.199626 -0.273721 -0.256107 -0.728905 0.276995 0.249237 0.250871 0.250511 0.249194 0.234624 0.235652 0.268654 0.291336 0.268982 0.292803 0.283187 0.253573 0.293761 0.292775 0.384296 0.00000 -8.01389631e-01 -1.92649955e-01 -5.29631853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0369 -0.4897 -1.3462 2.4902 -155.6647 -134.2842 -129.4434 -4.5571 -7.5541 2.1125 -15.8673 5.5132 10.3540 -4.5571 -7.5541 2.1125 -29.9722 59.5420 -36.4828 115.7484 -8.0386 -27.5803 48.4597 6.3107 -23.3273 -50.0293 -11251.4461 -2773.7725 -1163.5493 -912.5551 -84.7377 -552.0994 642.3802 -92.2962 584.9961 -2236.9300 -1811.6613 -629.0393 301.8626 -68.8131 -131.9999 0 -1988.5429104 6.334E-9 3.249E-5 -11.7969257,4.0989434,7.6979823,-3.3880748,-5.6162558,1.5705884 C01 [X(C12H15Cl2N1O2S1)] -0.8013896 -0.19265 -0.5296319 @ -0.000034177 -0.000024744 0.000028182 -0.000011215 0.000018314 -0.000032445 0.000055086 0.000003766 -0.000051590 0.000036434 -0.000024487 0.000059993 -0.000047158 -0.000004510 0.000026533 0.000033476 -0.000043682 -0.000060889 -0.000031123 -0.000035702 0.000029188 -0.000009197 0.000064206 0.000031234 0.000013756 0.000058150 0.000027952 -0.000057364 -0.000005286 -0.000013205 -0.000013055 -0.000029612 0.000004728 0.000061821 0.000063231 -0.000049719 0.000023018 -0.000051134 0.000055611 0.000107196 -0.000010977 0.000056384 0.000038876 -0.000035720 -0.000005011 -0.000107472 0.000024043 -0.000042818 -0.000016559 0.000076366 0.000032297 -0.000024971 -0.000002254 -0.000063915 0.000000109 0.000000612 -0.000002972 -0.000004626 -0.000002431 -0.000002449 0.000013620 0.000005100 -0.000012879 0.000006426 0.000000496 0.000002423 -0.000000312 -0.000006437 0.000001093 -0.000001205 0.000002828 -0.000005948 -0.000006012 0.000001609 0.000001044 -0.000005357 -0.000003221 0.000000545 -0.000001584 0.000007120 -0.000003095 -0.000011094 0.000008317 -0.000001425 -0.000002111 -0.000019676 -0.000010341 -0.000005910 0.000005610 -0.000005338 0.000004908 -0.000005325 -0.000004445 -0.000005280 -0.000012693 -0.000000859 0.000001058 -0.000021877 0.000012137 293.1048999999998 AuxInfo=1/0/N:10,11,14,15,12,13,7,8,17,9,16,18,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClClSOO1NCCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s9;s1s7;s2s8;s10;s11;s3s14s15;s3;s4s5s17;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s15;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000245192 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15Cl2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.1048999999998 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,7,8,17,9,16,18,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClClSOO1NCCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s9;s1s7;s2s8;s10;s11;s3s14s15;s3;s4s5s17;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s15;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5888.inp" -scrdir="/scratch/" chk=000245192-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 000245192 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 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000060 0.087725 0.030018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.314746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.1012401063 234 528 234 80 80 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1048999999998 AuxInfo=1/0/N:10,11,14,15,12,13,7,8,17,9,16,18,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClClSOO1NCCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s9;s1s7;s2s8;s10;s11;s3s14s15;s3;s4s5s17;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s15;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.371800 0.000000 8.834140 8.836222 0.000000 10.474840 8.268665 3.404682 0.000000 11.959084 10.516789 3.651415 2.323534 0.000000 4.151191 4.151230 6.120450 6.960153 8.811652 0.000000 2.805589 5.007377 6.990010 8.258349 9.968127 1.472660 0.000000 5.006621 2.805805 7.012643 7.197776 9.269780 1.472878 2.514171 0.000000 4.965798 4.959493 4.707417 5.758295 7.485027 1.413347 2.516749 2.517345 0.000000 6.340286 4.796151 4.166370 4.512005 6.431347 2.477967 3.831890 2.923847 1.430363 0.000000 4.807064 6.331944 4.133732 6.007512 7.360415 2.477053 2.923072 3.831476 1.429026 2.444544 0.000000 1.890566 6.002426 7.440783 8.727285 10.344863 2.484067 1.541032 3.377443 3.296384 4.584547 3.439756 0.000000 5.997239 1.890510 7.420947 7.501409 9.607860 2.483931 3.374455 1.541195 3.289814 3.431467 4.575333 4.592816 0.000000 7.326824 6.030252 2.859576 3.349398 5.091038 3.766616 4.988614 4.331241 2.472754 1.407540 2.820681 5.637971 4.736161 0.000000 6.049486 7.310212 2.808555 5.181936 6.215541 3.764751 4.331315 4.986236 2.469448 2.815170 1.408558 4.751293 5.621503 2.437370 0.000000 7.213664 7.194554 1.842473 3.795722 4.943096 4.280213 5.202196 5.201192 2.866869 2.449864 2.453368 5.717779 5.700895 1.414276 1.413830 0.000000 9.626260 9.277138 1.918722 2.415087 2.464458 6.842324 7.856886 7.522326 5.487229 4.704755 5.170210 8.080666 8.111440 3.405096 4.012890 2.915644 0.000000 10.765618 9.407135 2.832377 1.407096 1.249471 7.590932 8.758301 8.052823 6.277273 5.225834 6.209383 9.122636 8.455867 3.905860 5.138802 3.836169 1.509197 0.000000 2.967812 4.594805 7.952256 9.057106 10.863636 2.112138 1.104371 2.574714 3.381190 4.554957 3.952394 2.168425 3.142014 5.808019 5.351088 6.151905 8.834690 9.653833 0.000000 2.941999 5.726873 6.705978 8.384892 9.928981 2.133182 1.104366 3.371869 2.704864 4.086415 2.650822 2.181323 3.951736 5.048691 3.982843 5.020337 7.803100 8.763328 1.770183 0.000000 5.729691 2.939141 6.767657 6.513624 8.661951 2.133431 3.373201 1.104259 2.709246 2.656216 4.090223 3.957763 2.181083 3.988939 5.052010 5.025980 7.012097 7.446341 3.598007 4.230797 0.000000 4.593340 2.972072 7.983409 8.179571 10.252972 2.112098 2.575665 1.104394 3.383394 3.955168 4.556887 3.145565 2.169271 5.354687 5.810031 6.155266 8.438657 9.023444 2.328472 3.598133 1.770254 0.000000 6.808451 3.953539 5.008684 4.665937 6.799139 2.737050 4.203800 2.586231 2.201300 1.093853 3.449135 5.004218 2.918648 2.149573 3.908489 3.425240 5.336255 5.618067 4.723432 4.645450 2.075113 3.628630 0.000000 3.964674 6.805863 4.958383 7.063343 8.312712 2.738381 2.588409 4.205613 2.201358 3.449988 1.093672 2.924358 5.000229 3.913772 2.151630 3.428351 6.051441 7.185580 3.630143 2.075384 4.649516 4.726995 4.378443 0.000000 2.433744 5.705151 8.034929 8.939120 10.677194 2.804238 2.206710 3.237744 3.774282 4.869616 4.202665 1.100170 4.586517 6.014916 5.483761 6.284498 8.469232 9.436484 2.515799 3.109025 3.673252 2.734313 5.088965 3.872603 0.000000 2.434426 6.653445 6.735958 8.187031 9.651010 2.793476 2.209944 3.886727 3.130365 4.379780 2.949689 1.099385 5.175124 5.222571 4.093048 5.114449 7.307217 8.448633 3.103742 2.564730 4.263013 3.870800 4.970505 2.422467 1.806999 0.000000 5.697671 2.433594 7.990026 8.395341 10.421740 2.806827 3.235807 2.207216 3.769491 4.196206 4.861658 4.585472 1.100200 5.469610 5.999103 6.267893 8.861369 9.279137 2.730805 3.669006 3.108886 2.515236 3.869072 5.087085 4.687587 5.305221 0.000000 6.644608 2.434865 6.697434 6.727158 8.799513 2.789786 3.878880 2.209431 3.117507 2.935078 4.362760 5.171027 1.099321 4.068492 5.195514 5.086947 7.454556 7.693931 3.863156 4.250571 2.565744 3.103986 2.416118 4.959203 5.302807 5.583202 1.806844 0.000000 8.356343 6.256076 3.004542 2.423643 4.391001 4.645141 5.957505 4.959692 3.459820 2.169532 3.915286 6.619239 5.219731 1.094625 3.431035 2.176342 3.170074 3.245833 6.709073 6.075783 4.456407 5.999713 2.462799 5.008371 6.902964 6.227481 6.047858 4.452256 0.000000 6.275691 8.341512 2.917866 5.802417 6.470709 4.643064 4.959642 5.955256 3.456176 3.910154 2.168569 5.232390 6.604688 3.431262 1.095098 2.175922 4.244827 5.508266 5.996902 4.451394 6.078271 6.710818 5.003478 2.462423 6.059426 4.471540 6.889460 6.202908 4.338345 0.000000 8.922859 8.660641 2.474260 2.569670 3.279959 6.177802 7.210301 6.803638 4.897831 4.143096 4.702653 7.317077 7.541690 3.027081 3.742210 2.742584 1.099239 2.173291 8.188755 7.279380 6.227911 7.656205 4.739096 5.586905 7.613533 6.540984 8.335653 6.994853 2.909904 4.123902 0.000000 10.129053 10.312714 2.465965 3.329837 2.634762 7.673570 8.581632 8.440914 6.319442 5.674139 5.828484 8.683459 9.101455 4.408821 4.595089 3.713834 1.098935 2.140575 9.602736 8.476480 7.951449 9.316273 6.361825 6.598328 9.102638 7.823590 9.819940 8.476361 4.259226 4.588213 1.813938 0.000000 11.355415 8.609618 4.210715 0.995623 2.392187 7.708479 9.050990 7.826741 6.558058 5.243551 6.889770 9.586699 7.999558 4.150403 6.090836 4.686328 3.275422 1.968950 9.794704 9.192732 7.114204 8.817571 5.256866 7.960060 9.766546 9.095804 8.911242 7.176310 3.129307 6.718633 3.527704 4.078364 0.000000 C12H15Cl2NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1048999999998 AuxInfo=1/0/N:10,11,14,15,12,13,7,8,17,9,16,18,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClClSOO1NCCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s9;s9;s1s7;s2s8;s10;s11;s3s14s15;s3;s4s5s17;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s15;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551132 0.1225055 0.0950235 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55035 LenC2= 9225 LenP2D= 28403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.97D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 215 215 215 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1988.23238881544 -1988.19809511666 0.034293698782 -1988.41916823866 -0.221073122005 -1988.14902900390 0.270139234764 -1988.51500107741 -0.365972073511 -1988.54121772327 -0.026216645856 -1988.54277254413 -0.001554820859 -1988.54289419957 -0.000121655447 -1988.54290590143 -0.000011701860 -1988.54295975900 -0.000053857565 -1988.54295969405 0.000000064952 -1988.54296001929 -0.000000325243 -1988.54296031706 -0.000000297770 -1988.54296037358 -0.000000056517 -1988.54296037802 -0.000000004443 -1988.54296037831 -0.000000000294 -1988.54296037828 0.000000000036 -1988.54296037833 -0.000000000047 -1988.54296038 18 1.981615378928e+03 -7.837160349907e+03 2.295900770494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500027. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.39D+02 9.56D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.57D+02 3.09D+00. 99 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.61D-01 1.12D-01. 99 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.68D-04 1.84D-03. 79 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.17D-07 3.06D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 6.30D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.25D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.284 1.756 191.843 -0.224 17.189 108.207 468.096 8.461 341.025 4.143 55.406 185.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2278.700S 2018-01-22T18:11:15.000+01:00 -100.69930 -100.69917 -88.09761 -18.82171 -18.77803 -14.05008 -10.05049 -9.97064 -9.97034 -9.96861 -9.96547 -9.96539 -9.94973 -9.93797 -9.92177 -9.91817 -9.91804 -9.91772 -9.17789 -9.17777 -7.69799 -7.00361 -7.00348 -6.99010 -6.98998 -6.98984 -6.98972 -5.72180 -5.71665 -5.70645 -1.02653 -0.94698 -0.89691 -0.79409 -0.78770 -0.77737 -0.74297 -0.70894 -0.70383 -0.68705 -0.65913 -0.62306 -0.59650 -0.58130 -0.56305 -0.55865 -0.52869 -0.50277 -0.47101 -0.45681 -0.44599 -0.44014 -0.43665 -0.42483 -0.42269 -0.40983 -0.40468 -0.39721 -0.38938 -0.38749 -0.38655 -0.37070 -0.36420 -0.35623 -0.35334 -0.35000 -0.34250 -0.33421 -0.31400 -0.29746 -0.28686 -0.27840 -0.26810 -0.26545 -0.26418 -0.26346 -0.24595 -0.24050 -0.21328 -0.18380 -0.08160 -0.05386 -0.04572 -0.04514 -0.02711 0.00999 0.02057 0.03319 0.05760 0.06201 0.07746 0.08346 0.09448 0.09613 0.10424 0.10688 0.10796 0.11650 0.13365 0.13786 0.14447 0.14860 0.15410 0.15758 0.16476 0.17182 0.17346 0.18717 0.19135 0.20196 0.21607 0.21888 0.23286 0.23782 0.25126 0.25565 0.26649 0.27061 0.27415 0.28881 0.29797 0.30624 0.31025 0.31403 0.31756 0.32600 0.34063 0.35085 0.35321 0.36146 0.36386 0.37076 0.38816 0.38965 0.40446 0.40718 0.41039 0.41542 0.41965 0.43290 0.43577 0.45202 0.45882 0.46956 0.48304 0.49743 0.50437 0.52272 0.54043 0.57382 0.58802 0.59681 0.60327 0.60969 0.61725 0.63633 0.64353 0.66038 0.66492 0.67664 0.68340 0.70257 0.70311 0.71485 0.72511 0.74020 0.75585 0.77084 0.78682 0.81123 0.82002 0.83668 0.86244 0.86280 0.88248 0.89853 0.90513 0.92551 0.94606 0.95951 0.97458 0.98794 1.00612 1.02253 1.02776 1.03442 1.05890 1.07979 1.08678 1.10150 1.10781 1.13940 1.14773 1.15821 1.19709 1.22137 1.25134 1.32210 1.36864 1.44595 1.47226 1.52818 1.55738 1.63561 5.13255 5.15938 5.23514 5.89295 5.89430 5.89538 5.89847 5.91278 5.91374 7.45693 8.64656 8.66331 22.28599 22.34711 22.46562 22.47670 22.54677 22.56244 22.56691 22.58275 22.60369 22.62419 22.70674 22.77923 31.53127 41.43011 41.50231 191.70636 217.51974 217.53893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.055301 -0.055962 0.210932 -0.422680 -0.225452 -0.173167 -0.390220 -0.391145 0.459562 -0.358063 -0.349192 -0.584028 -0.583624 -0.199488 -0.273678 -0.256319 -0.728803 0.276975 0.249220 0.250879 0.250562 0.249213 0.234721 0.235723 0.268656 0.291338 0.268981 0.292802 0.283191 0.253581 0.293737 0.292754 0.384294 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 Cl Cl S O O N C C C C C C C C C C C C -0.055301 -0.055962 0.210932 -0.038386 -0.225452 -0.173167 0.109879 0.108630 0.459562 -0.123342 -0.113468 -0.024034 -0.021841 0.083703 -0.020097 -0.256319 -0.142312 0.276975 0.00000 8.12114821e-01 2.28640984e-01 4.97357643e-01 2.86284431e+02 1.75637593e+00 1.91842944e+02 -2.23591146e-01 1.71890447e+01 1.08207173e+02 -4.2393 -1.3039 -0.0019 0.0009 0.0021 5.9084 13.9583 29.0264 32.3593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6843 28.9900 32.1605 34.3028 43.8108 57.0133 62.0345 84.3475 107.0729 129.1460 154.6111 159.4680 204.9351 212.8718 215.3943 242.2300 291.5477 334.7115 339.0871 382.7626 397.9116 412.2830 460.6288 499.7889 514.7835 537.7120 570.1624 599.8778 628.2072 636.8582 672.7716 695.2850 714.0226 728.3678 756.3880 781.5324 790.0611 810.2100 819.7959 826.2128 889.6196 944.3389 952.1436 963.5702 987.0374 998.7519 1034.6356 1034.8628 1041.3406 1054.8567 1085.9234 1120.0971 1133.9071 1170.7791 1181.2513 1212.0804 1223.2084 1228.8763 1257.2104 1258.9123 1277.1598 1294.2799 1304.1547 1315.3328 1353.7794 1357.7542 1363.3804 1386.8714 1418.1451 1423.4436 1459.1675 1460.1815 1482.7929 1493.1274 1503.6929 1559.0314 1609.9121 1663.9432 3013.6775 3019.2712 3061.8560 3063.5047 3068.0647 3069.7574 3075.2794 3142.6755 3146.2256 3147.0997 3148.5230 3156.7505 3164.4604 3168.9279 3515.4842 9.3228 15.0806 11.0491 8.7441 11.4016 6.5920 3.9479 3.8599 2.9786 2.6696 6.0586 5.1608 7.0125 6.0649 5.9837 4.1894 5.4969 4.1491 5.0274 3.6585 2.9933 3.0671 3.1236 4.1159 2.9420 4.5411 2.8808 4.8606 3.8633 1.9680 6.2528 5.2683 3.5850 5.8163 4.6885 1.1287 1.1705 1.3066 1.7185 3.7916 2.0658 1.3269 2.7696 1.3824 4.1631 1.4288 2.9711 2.6941 2.3305 1.7346 2.6863 1.5826 1.3536 1.2322 1.6047 1.1433 2.1164 1.1786 1.1627 1.1634 1.3441 1.1872 1.8577 1.5591 1.2546 1.4312 5.0277 1.7181 1.6798 1.6582 1.0922 1.0950 1.0888 2.2041 1.1683 6.9314 6.0373 8.5068 1.0601 1.0608 1.0577 1.0585 1.0569 1.1021 1.1035 1.0886 1.1090 1.0966 1.1046 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