Gaussian 09 GINC-KIMIK2035 CBGUSER 000296401 EM64L-G09RevD.01 17-Apr-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 327.6820999999998 0 1 AuxInfo=1/0/N:22,20,17,18,14,15,10,21,11,13,19,12,16,1,7,8,6,9,5,3,4,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,21.1/rA:33ClSO1O1O1N2NN2NCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s10;s2s6;s9s12;s11;s11;s6s7s8;s14;s15;s1s8s13;s17s18;s5s7;s21;s10;s10;s14;s15;s17;s18;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9529.inp" -scrdir="/scratch/" chk=000296401.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 000296401 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R34 1 2 2 3 4 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 14 15 15 17 17 18 18 20 21 22 22 22 19 10 12 9 9 21 12 16 16 21 30 16 19 13 11 23 24 14 15 13 19 17 25 18 26 20 27 20 28 29 22 31 32 33 1.7022 1.8255 1.7323 1.2381 1.2138 1.1993 1.3544 1.3745 1.3948 1.4507 1.0335 1.4052 1.3443 1.4431 1.4903 1.1087 1.1087 1.4048 1.4048 1.428 1.4182 1.397 1.0888 1.397 1.0888 1.3986 1.0889 1.3986 1.0889 1.088 1.4987 1.1001 1.1053 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 16 16 21 16 3 3 4 2 2 2 11 11 23 10 10 14 2 2 6 9 9 12 11 11 17 11 11 18 6 6 7 14 14 20 15 15 20 1 1 8 17 17 18 5 5 7 21 21 21 31 31 32 2 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 16 21 30 30 19 4 13 13 11 23 24 23 24 24 14 15 15 6 13 13 12 19 19 17 25 25 18 26 26 7 8 8 20 27 27 20 28 28 8 13 13 18 29 29 7 22 22 31 32 33 32 33 33 102.6892 117.0405 126.4653 114.8318 118.7028 117.4716 124.6939 114.6877 120.6183 103.7608 111.0655 111.0725 113.2481 113.2476 104.634 120.2244 120.2245 119.551 120.787 116.8255 122.3875 117.226 125.8521 116.9219 120.073 120.0779 119.849 120.073 120.0787 119.8483 121.6669 124.1862 114.1469 120.2367 119.8083 119.9549 120.2367 119.8083 119.955 117.2842 120.7236 121.9922 119.8296 120.0852 120.0852 122.5064 126.1094 111.3842 112.8821 109.805 112.8932 106.5436 107.7866 106.5451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 16 16 12 12 21 21 30 30 16 16 30 30 19 19 16 16 3 3 4 4 2 2 23 23 24 24 10 10 15 15 10 10 14 14 2 2 6 6 9 9 12 12 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 28 5 5 5 7 7 7 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 10 10 10 12 12 12 12 16 16 16 16 16 16 21 21 21 21 16 16 19 19 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 11 23 24 6 13 2 13 7 8 6 8 6 8 5 22 5 22 6 7 1 13 12 19 12 19 14 15 14 15 14 15 17 25 17 25 18 26 18 26 9 19 9 19 1 8 1 8 20 27 20 27 20 28 20 28 18 29 18 29 17 29 17 29 31 32 33 31 32 33 -179.913 58.0944 -57.9173 0.0033 -179.9974 179.9921 -0.0072 -179.9957 0.0116 0.0942 -179.9124 -179.9379 0.0555 0.1065 -179.9064 -179.8603 0.1268 -0.0082 179.9986 179.9964 0.0001 0.0002 -179.9991 179.9992 -0.0001 89.9765 -89.958 -149.4951 30.5704 -30.5603 149.5052 179.986 -0.1388 -0.079 179.7962 -179.9861 0.1391 0.0789 -179.7959 0.0013 -179.9994 -179.9994 -0.0001 0.0068 -179.997 -179.9924 0.0037 0.0289 179.937 -179.8466 0.0615 -0.0287 -179.9367 179.8464 -0.0616 0.0218 179.94 -179.8861 0.032 -0.0219 -179.94 179.8859 -0.0322 118.6154 -0.1017 -118.8278 -61.3712 179.9117 61.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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= 13203 NPrTT= 66923 LenC2= 10786 LenP2D= 33113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.06D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00784 0.00880 0.00895 0.01021 0.01121 0.01266 0.01375 0.01569 0.01570 0.01747 0.01761 0.01779 0.01814 0.01932 0.02038 0.02049 0.02071 0.02081 0.02103 0.02108 0.02114 0.02118 0.02120 0.02141 0.05393 0.06489 0.07240 0.07495 0.09712 0.10119 0.13674 0.14974 0.15580 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16313 0.21198 0.22000 0.22000 0.22004 0.22905 0.23493 0.24988 0.25000 0.25000 0.25000 0.25000 0.25000 0.25029 0.25081 0.26776 0.28471 0.31397 0.32650 0.32707 0.32741 0.33103 0.33299 0.33675 0.33684 0.33966 0.34935 0.34942 0.34954 0.34968 0.35049 0.37741 0.39202 0.39958 0.41478 0.41622 0.42302 0.43100 0.45091 0.45517 0.45719 0.45916 0.46260 0.47722 0.48921 0.51706 0.53942 0.56440 0.79304 0.88962 0.98188 1.03718 RFO step: Lambda=-7.23230728D-07. 1 2 0.00051770 0.00000026 0.00000087 0.00000086 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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.41517 3.67268 3.41313 2.45976 2.43312 2.36668 2.57723 2.54398 2.63415 2.69083 1.93690 2.60344 2.53033 2.76771 2.84796 2.07721 2.07718 2.68285 2.68285 2.73906 2.70666 2.66880 2.07243 2.66882 2.07244 2.67313 2.07045 2.67312 2.07044 2.07057 2.88516 2.08956 2.07673 2.08954 1.73116 2.06482 2.26147 1.96641 2.05530 2.04242 2.14922 2.03113 2.10283 1.87251 1.85880 1.85894 1.98899 1.98911 1.88662 2.10489 2.10501 2.07328 2.00961 2.16779 2.10578 2.09887 2.16470 2.01962 2.10587 2.08444 2.09287 2.10586 2.08446 2.09286 2.11564 2.18972 1.97783 2.09601 2.09212 2.09506 2.09601 2.09211 2.09506 1.97636 2.16282 2.14401 2.08932 2.09694 2.09693 2.16293 2.16227 1.95799 1.94029 1.89750 1.94048 1.89992 1.88489 1.90002 -3.13956 1.00739 -1.00311 0.00022 -3.14141 3.14145 -0.00011 -3.14124 0.00035 0.00092 -3.14067 -3.14115 0.00044 0.00019 3.14129 -3.14091 0.00019 -0.00024 3.14135 3.14140 -0.00011 0.00057 -3.14100 3.14111 -0.00045 1.57049 -1.57045 -2.65959 0.48266 -0.48287 2.65937 3.13615 -0.00177 -0.00608 3.13918 -3.13616 0.00177 0.00608 -3.13918 -0.00014 3.14143 3.14142 -0.00020 0.00037 -3.14130 -3.14119 0.00032 0.00318 -3.13739 3.14108 0.00051 -0.00317 3.13740 -3.14108 -0.00051 -0.00015 -3.14131 3.14041 -0.00075 0.00015 3.14131 -3.14042 0.00074 2.08951 -0.00165 -2.09304 -1.05159 3.14044 1.04904 -0.00005 0.00028 -0.00009 0.00025 0.00003 -0.00004 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00002 -0.00008 -0.00005 -0.00010 -0.00001 -0.00001 -0.00002 -0.00002 -0.00017 -0.00016 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00005 0.00004 -0.00005 0.00001 0.00005 -0.00006 -0.00006 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00018 -0.00009 -0.00009 -0.00010 -0.00005 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00019 0.00105 -0.00017 -0.00008 -0.00010 -0.00003 -0.00001 0.00003 0.00001 -0.00022 0.00003 0.00014 -0.00012 -0.00061 -0.00031 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00005 -0.00001 -0.00003 -0.00001 0.00014 -0.00008 -0.00005 -0.00010 0.00015 -0.00003 -0.00006 -0.00008 0.00013 -0.00017 -0.00044 -0.00044 0.00029 0.00028 0.00037 0.00002 0.00002 -0.00004 0.00015 -0.00031 0.00016 -0.00009 0.00024 -0.00016 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00010 -0.00003 -0.00007 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00006 0.00014 0.00000 0.00000 0.00000 0.00004 -0.00021 0.00017 0.00006 -0.00016 0.00006 0.00005 -0.00006 0.00005 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00052 -0.00054 0.00049 0.00047 0.00000 -0.00001 -0.00048 -0.00049 0.00049 0.00048 0.00005 0.00002 0.00006 0.00003 -0.00005 -0.00002 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00013 0.00143 -0.00035 0.00044 0.00012 0.00004 0.00002 -0.00011 0.00008 0.00016 -0.00003 -0.00005 -0.00012 0.00016 -0.00023 -0.00003 -0.00003 0.00001 0.00001 -0.00014 -0.00020 -0.00001 0.00004 0.00000 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 -0.00014 0.00001 0.00002 0.00001 -0.00029 0.00016 0.00013 0.00017 -0.00031 -0.00013 0.00008 -0.00004 -0.00004 0.00017 -0.00054 -0.00055 0.00029 0.00029 0.00021 -0.00001 0.00000 0.00001 0.00038 0.00007 -0.00046 -0.00009 -0.00035 0.00043 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00013 0.00011 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00036 -0.00025 -0.00011 0.00001 0.00000 0.00000 -0.00007 0.00032 -0.00024 -0.00023 0.00031 -0.00018 0.00000 0.00011 0.00000 0.00010 -0.00003 0.00023 0.00021 0.00016 -0.00007 -0.00002 -0.00010 0.00009 0.00001 -0.00015 0.00014 -0.00003 -0.00063 0.00078 -0.00076 0.00065 -0.00008 0.00009 0.00006 0.00001 0.00000 0.00003 0.00009 0.00012 -0.00004 -0.00004 -0.00042 -0.00042 0.00036 0.00036 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00076 0.00070 0.00061 -0.00066 -0.00071 -0.00080 0.00006 0.00248 -0.00052 0.00035 0.00002 0.00001 0.00001 -0.00008 0.00008 -0.00005 0.00000 0.00008 -0.00024 -0.00045 -0.00054 -0.00007 -0.00007 0.00001 0.00001 -0.00014 -0.00023 -0.00005 0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00000 -0.00001 0.00000 -0.00015 0.00008 0.00008 0.00007 -0.00015 -0.00016 0.00002 -0.00011 0.00010 0.00001 -0.00098 -0.00099 0.00057 0.00057 0.00057 0.00001 0.00002 -0.00003 0.00053 -0.00024 -0.00030 -0.00017 -0.00010 0.00027 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00032 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00010 -0.00007 -0.00018 0.00015 -0.00012 0.00006 0.00005 0.00005 0.00012 -0.00002 0.00025 0.00018 0.00014 -0.00007 -0.00003 -0.00010 0.00009 0.00000 -0.00017 0.00013 -0.00004 -0.00066 0.00078 -0.00080 0.00064 -0.00009 0.00009 0.00007 0.00002 -0.00052 -0.00051 0.00058 0.00059 -0.00003 -0.00004 -0.00091 -0.00092 0.00085 0.00084 0.00008 0.00003 0.00009 0.00004 -0.00008 -0.00003 -0.00009 -0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00005 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00077 0.00071 0.00063 -0.00067 -0.00073 -0.00081 3.41522 3.67517 3.41262 2.46011 2.43313 2.36668 2.57724 2.54390 2.63423 2.69078 1.93690 2.60352 2.53009 2.76726 2.84743 2.07714 2.07711 2.68286 2.68286 2.73892 2.70643 2.66875 2.07244 2.66876 2.07245 2.67312 2.07044 2.67311 2.07044 2.07057 2.88507 2.08956 2.07672 2.08954 1.73101 2.06489 2.26155 1.96648 2.05515 2.04226 2.14924 2.03102 2.10293 1.87252 1.85782 1.85795 1.98956 1.98968 1.88719 2.10491 2.10503 2.07325 2.01014 2.16756 2.10548 2.09870 2.16460 2.01989 2.10589 2.08440 2.09289 2.10588 2.08442 2.09288 2.11561 2.18979 1.97778 2.09601 2.09212 2.09506 2.09601 2.09211 2.09506 1.97665 2.16250 2.14404 2.08932 2.09694 2.09693 2.16290 2.16237 1.95791 1.94011 1.89765 1.94036 1.89998 1.88494 1.90007 -3.13944 1.00738 -1.00286 0.00040 -3.14127 3.14138 -0.00013 -3.14134 0.00044 0.00092 -3.14084 -3.14102 0.00041 -0.00048 -3.14112 3.14148 0.00083 -0.00033 3.14144 3.14147 -0.00009 0.00004 -3.14150 -3.14149 0.00014 1.57045 -1.57050 -2.66049 0.48174 -0.48202 2.66022 3.13623 -0.00174 -0.00599 3.13922 -3.13624 0.00174 0.00599 -3.13922 -0.00011 3.14144 3.14140 -0.00023 0.00034 -3.14128 -3.14121 0.00035 0.00313 -3.13742 3.14108 0.00053 -0.00312 3.13744 -3.14108 -0.00052 -0.00016 -3.14131 3.14039 -0.00076 0.00015 3.14130 -3.14040 0.00075 2.09028 -0.00093 -2.09241 -1.05226 3.13971 1.04823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000049 0.001702 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.621312e-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 R34 1 2 2 3 4 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 14 15 15 17 17 18 18 20 21 22 22 22 19 10 12 9 9 21 12 16 16 21 30 16 19 13 11 23 24 14 15 13 19 17 25 18 26 20 27 20 28 29 22 31 32 33 1.8072 1.9435 1.8062 1.3017 1.2875 1.2524 1.3638 1.3462 1.3939 1.4239 1.025 1.3777 1.339 1.4646 1.5071 1.0992 1.0992 1.4197 1.4197 1.4494 1.4323 1.4123 1.0967 1.4123 1.0967 1.4146 1.0956 1.4146 1.0956 1.0957 1.5268 1.1057 1.099 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 10 12 16 16 21 16 3 3 4 2 2 2 11 11 23 10 10 14 2 2 6 9 9 12 11 11 17 11 11 18 6 6 7 14 14 20 15 15 20 1 1 8 17 17 18 5 5 7 21 21 21 31 31 32 2 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 16 21 30 30 19 4 13 13 11 23 24 23 24 24 14 15 15 6 13 13 12 19 19 17 25 25 18 26 26 7 8 8 20 27 27 20 28 28 8 13 13 18 29 29 7 22 22 31 32 33 32 33 33 99.1881 118.3053 129.5727 112.6673 117.7601 117.0222 123.1411 116.3754 120.4834 107.2872 106.5013 106.5093 113.9606 113.9674 108.0952 120.6015 120.6082 118.7904 115.1422 124.2054 120.6524 120.2562 124.0281 115.7157 120.6575 119.4297 119.9124 120.6572 119.4307 119.9118 121.2171 125.4618 113.3212 120.0924 119.8696 120.038 120.0925 119.8692 120.0382 113.2371 123.9203 122.8427 119.709 120.1456 120.1453 123.9268 123.8888 112.1844 111.1705 108.7186 111.1815 108.8574 107.9962 108.8632 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 = 0.0001|-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 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 12 12 12 10 10 16 16 12 12 21 21 30 30 16 16 30 30 19 19 16 16 3 3 4 4 2 2 23 23 24 24 10 10 15 15 10 10 14 14 2 2 6 6 9 9 12 12 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 28 5 5 5 7 7 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 10 10 10 12 12 12 12 16 16 16 16 16 16 21 21 21 21 16 16 19 19 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 11 23 24 6 13 2 13 7 8 6 8 6 8 5 22 5 22 6 7 1 13 12 19 12 19 14 15 14 15 14 15 17 25 17 25 18 26 18 26 9 19 9 19 1 8 1 8 20 27 20 27 20 28 20 28 18 29 18 29 17 29 17 29 31 32 33 31 32 -179.8834 57.7194 -57.4737 0.0126 -179.9894 179.9919 -0.0063 -179.9797 0.0203 0.0529 -179.9471 -179.9746 0.0255 0.0107 -180.0174 180.0393 0.0111 -0.014 179.986 179.9891 -0.0064 0.0324 -179.9658 -180.0274 -0.0256 89.9822 -89.9804 -152.383 27.6544 -27.6665 152.3709 179.6882 -0.1012 -0.3486 179.862 -179.6885 0.1015 0.3483 -179.8618 -0.0079 179.9905 179.9901 -0.0115 0.0215 -179.9835 -179.9768 0.0182 0.182 -179.7591 179.9705 0.0293 -0.1815 179.7599 -179.9705 -0.029 -0.0089 -179.9838 179.9322 -0.0428 0.0086 179.9836 -179.9327 0.0422 119.7201 -0.0943 -119.9225 -60.2518 179.9339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 0 327.6820999999998 AuxInfo=1/0/N:22,20,17,18,14,15,10,21,11,13,19,12,16,1,7,8,6,9,5,3,4,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,21.1/rA:33ClSO1O1O1N2NN2NCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s10;s2s6;s9s12;s11;s11;s6s7s8;s14;s15;s1s8s13;s17s18;s5s7;s21;s10;s10;s14;s15;s17;s18;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408340 0.000000 4.380256 2.223332 0.000000 2.772290 4.086116 2.171829 0.000000 6.835581 4.905538 6.650610 7.507677 0.000000 4.500075 2.690123 3.971395 4.737864 2.781993 0.000000 4.952166 5.108307 6.153352 6.322902 2.326524 2.418185 0.000000 2.608144 4.511106 4.673718 4.233225 4.301132 2.456489 2.350166 0.000000 3.146750 2.881984 1.238074 1.213792 6.496587 3.715765 5.577743 3.766910 0.000000 6.788632 1.825452 4.045641 5.857386 3.993948 2.893121 5.024695 5.271548 4.643782 0.000000 7.977860 2.616742 4.576512 6.634655 5.307302 4.364439 6.508703 6.689450 5.456543 1.490258 0.000000 4.012361 1.732277 2.617580 3.567312 4.086268 1.354353 3.624942 2.780141 2.451030 2.778900 4.049632 0.000000 2.715717 2.696795 2.260084 2.310893 5.198043 2.438327 4.136436 2.416279 1.443133 4.129152 5.264843 1.428024 0.000000 8.659589 3.397199 5.112823 7.186406 6.079920 5.208880 7.313938 7.470326 6.057175 2.510403 1.404821 4.851448 5.983159 0.000000 8.660984 3.396995 5.112320 7.186655 6.084719 5.210724 7.316607 7.472417 6.057431 2.510403 1.404819 4.852592 5.984196 2.427697 0.000000 3.911945 3.945980 4.779727 4.962120 2.926229 1.374538 1.394754 1.405161 4.184063 4.257231 5.735378 2.327290 2.744217 6.550976 6.553241 0.000000 9.871858 4.564823 6.036110 8.170080 7.376734 6.568357 8.691297 8.815087 7.098439 3.792690 2.427360 6.137782 7.197333 1.397019 2.797758 7.922281 0.000000 9.873080 4.564674 6.035686 8.170299 7.380681 6.569818 8.693541 8.816856 7.098658 3.792693 2.427361 6.138686 7.198195 2.797758 1.397023 7.924151 2.420311 0.000000 1.702171 4.003879 3.600226 2.893847 5.225803 2.798188 3.580065 1.344305 2.547776 5.191729 6.469077 2.425761 1.418159 7.206173 7.207747 2.350410 8.479042 8.480378 0.000000 10.428453 5.051158 6.450635 8.622422 7.950650 7.155355 9.307632 9.419318 7.568144 4.295530 2.805272 6.692061 7.736368 2.423934 2.423935 8.529293 1.398571 1.398569 9.051920 0.000000 6.350953 5.489866 6.947017 7.459588 1.199256 2.978579 1.450724 3.743818 6.578066 4.900890 6.301817 4.329815 5.178109 7.082793 7.086222 2.540689 8.418882 8.421761 4.879133 9.016979 0.000000 7.312790 6.988215 8.391960 8.744687 2.408858 4.443050 2.436406 4.748457 7.942785 6.344042 7.702837 5.782536 6.514813 8.449813 8.452534 3.784590 9.761698 9.764050 6.013386 10.359205 1.498665 0.000000 6.884867 2.452803 4.583628 6.230366 3.467178 2.776156 4.644954 5.156786 5.036899 1.108657 2.180428 2.976810 4.348695 3.403689 2.706515 4.040966 4.569832 4.078783 5.249098 4.841507 4.398791 5.794070 0.000000 6.883514 2.452928 4.583927 6.230049 3.461179 2.773636 4.641932 5.154552 5.036572 1.108698 2.180454 2.975395 4.347578 2.706479 3.403752 4.038294 4.078758 4.569883 5.247464 4.841521 4.394860 5.791269 1.754826 0.000000 8.397180 3.489116 5.136005 7.072019 5.869250 5.017118 7.014347 7.180490 5.967238 2.722683 2.166128 4.721902 5.816319 1.088782 3.416320 6.282407 2.156666 3.886529 6.958932 3.408871 6.811159 8.148851 3.726439 2.511365 0.000000 8.399750 3.488773 5.135118 7.072475 5.878108 5.020540 7.019315 7.184374 5.967707 2.722696 2.166132 4.724006 5.818227 3.416323 1.088779 6.286624 3.886526 2.156659 6.961844 3.408864 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22398 0.97517 1.00845 1.10565 0.89651 1.79050 1.79702 1.80074 0.22760 0.22670 0.22727 0.77621 0.86250 0.89982 0.64319 0.74459 0.91444 0.74120 1.22708 0.98101 1.00397 1.11569 0.84074 1.78966 1.79732 1.80611 0.21189 0.21055 0.20953 0.59122 0.69209 0.79758 0.28745 0.47495 0.81020 1.13265 0.85883 0.98302 0.93082 0.92534 1.34188 1.07846 0.12887 0.42493 0.38189 1.13260 0.85890 0.98326 0.90992 1.15685 1.14119 1.05273 0.28852 0.28983 0.35229 1.13247 0.85918 0.98002 0.83006 1.08609 1.34066 0.97996 0.18017 0.40313 0.34095 1.15968 0.83031 0.88179 0.74532 1.03987 1.01567 0.89326 0.06264 0.02459 0.29146 1.15921 0.83107 0.83057 0.74015 0.99643 0.95838 1.14900 0.15743 0.09841 0.47216 1.15971 0.83036 0.88169 0.73773 1.10380 0.93134 0.90223 0.23824 -0.06821 0.30223 1.15944 0.83057 0.89520 0.55602 0.97380 1.01820 1.01069 0.02323 0.17468 0.29539 1.17420 0.81406 0.71384 0.85145 0.86569 0.87593 0.96433 0.07594 0.11229 0.39421 1.17435 0.81394 0.75173 0.38676 0.88362 0.79241 0.92844 -0.14032 0.15445 -0.20894 1.17432 0.81390 0.75621 0.65915 0.93132 0.90033 0.77701 0.02914 0.09312 0.25788 1.17416 0.81405 0.75189 0.27536 0.91386 0.80726 0.91645 -0.28591 -0.01885 0.21176 1.17437 0.81403 0.75432 0.53158 0.90994 0.78191 0.93276 0.07664 0.22867 0.17098 1.17437 0.81403 0.75432 0.53153 0.90994 0.78190 0.93279 0.07658 0.22856 0.17114 1.17445 0.81429 0.78439 0.26669 0.87413 0.86020 0.78339 0.27124 -0.02107 0.18747 1.17439 0.81412 0.75670 0.50486 0.90745 0.77381 0.93925 0.04149 0.21653 0.09518 1.17439 0.81412 0.75669 0.50487 0.90746 0.77383 0.93923 0.04157 0.21666 0.09498 1.17435 0.81402 0.76181 0.58636 0.89026 0.89317 0.79939 0.10565 0.06683 0.22642 1.17439 0.81414 0.75602 0.52054 0.92376 0.77880 0.91750 0.15751 0.23041 -0.03243 1.17455 0.81412 0.79957 0.21599 0.87113 0.88856 0.73131 0.04454 0.07452 0.14498 1.17414 0.81429 0.72463 0.72467 0.93686 0.89042 0.93425 0.24010 0.16979 0.20736 0.50322 0.20155 0.50316 0.20139 0.51925 0.24007 0.51926 0.24007 0.51932 0.25020 0.51933 0.25020 0.51938 0.24729 0.48225 0.16744 0.50499 0.24331 0.50218 0.22761 0.50500 0.24334 1.7038 -6.0064 0.0053 6.2434 -127.0445 -142.2100 -132.2025 -24.3225 0.0016 -0.0048 6.7745 -8.3910 1.6165 -24.3225 0.0016 -0.0048 -99.6244 -188.1341 0.3206 63.8148 -43.2170 0.0950 -31.0155 -4.6756 0.1554 0.0166 -7906.0337 -3822.0301 -372.2357 -97.8336 2.1286 -141.4524 -0.5537 1.8542 -0.4745 -1913.7551 -1352.7850 -723.6909 0.1741 0.4261 85.9027 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 0 327.6820999999998 AuxInfo=1/0/N:22,20,17,18,14,15,10,21,11,13,19,12,16,1,7,8,6,9,5,3,4,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,21.1/rA:33ClSO1O1O1N2NN2NCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s10;s2s6;s9s12;s11;s11;s6s7s8;s14;s15;s1s8s13;s17s18;s5s7;s21;s10;s10;s14;s15;s17;s18;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.746309 0.000000 4.573568 2.630825 0.000000 2.844692 4.495864 2.276962 0.000000 6.949273 4.869215 6.919945 7.695106 0.000000 4.570393 2.686127 4.138073 4.833385 2.881256 0.000000 4.938100 5.067325 6.281631 6.352122 2.363620 2.387570 0.000000 2.639776 4.595618 4.786036 4.258280 4.347702 2.421216 2.315502 0.000000 3.272908 3.210915 1.301651 1.287549 6.656417 3.775670 5.597854 3.786668 0.000000 6.997723 1.943501 4.568254 6.280037 3.654141 2.781333 4.736475 5.182005 4.999252 0.000000 8.345761 2.790923 5.292683 7.284150 4.840270 4.282804 6.201149 6.668030 6.000984 1.507078 0.000000 4.158654 1.806153 2.774525 3.699829 4.185753 1.363812 3.619229 2.793275 2.526908 2.856641 4.190725 0.000000 2.864705 2.882097 2.352279 2.390837 5.305338 2.444691 4.133259 2.434053 1.464607 4.279033 5.536465 1.449449 0.000000 9.091309 3.580024 5.877099 7.917278 5.598261 5.149754 7.015412 7.482548 6.662636 2.542681 1.419703 5.016518 6.297821 0.000000 9.093701 3.580087 5.877042 7.918352 5.603041 5.152462 7.019301 7.485703 6.663764 2.542765 1.419702 5.018383 6.299719 2.443873 0.000000 3.938443 3.952753 4.905115 5.002056 3.011148 1.346216 1.393931 1.377678 4.206005 4.085833 5.592870 2.326675 2.741810 6.431115 6.434419 0.000000 10.404171 4.771616 6.889009 9.037717 6.849491 6.529220 8.389206 8.869639 7.806285 3.842031 2.460646 6.337541 7.578338 1.412268 2.823725 7.822766 0.000000 10.406269 4.771666 6.888963 9.038663 6.853410 6.531364 8.392469 8.872310 7.807252 3.842092 2.460649 6.339023 7.579922 2.823722 1.412277 7.825492 2.446486 0.000000 1.807228 4.156540 3.691616 2.920311 5.288447 2.768725 3.543418 1.338992 2.558199 5.229563 6.620283 2.440086 1.432304 7.403783 7.406330 2.316705 8.743936 8.746100 0.000000 11.006929 5.271056 7.346106 9.552677 7.401842 7.124502 9.003417 9.492802 8.323362 4.352514 2.845442 6.908557 8.148039 2.449245 2.449249 8.438301 1.414560 1.414554 9.347207 0.000000 6.336964 5.444088 7.131068 7.529625 1.252391 2.999253 1.423926 3.699283 6.640028 4.583190 5.903316 4.360851 5.200205 6.675755 6.680187 2.549419 7.979514 7.983235 4.846945 8.562933 0.000000 7.255907 6.970799 8.587737 8.800094 2.455971 4.484853 2.449555 4.706821 8.007156 6.043540 7.291045 5.834482 6.546880 8.012965 8.017659 3.812373 9.268997 9.273068 5.981399 9.842839 1.526762 0.000000 6.922335 2.489790 4.961354 6.478811 3.140963 2.600372 4.289570 4.944381 5.235245 1.099213 2.196604 2.958912 4.362868 3.440855 2.736873 3.781744 4.625217 4.127836 5.145010 4.902047 4.058901 5.480990 0.000000 6.920135 2.489893 4.961562 6.477991 3.134659 2.596524 4.284912 4.940953 5.234341 1.099196 2.196673 2.956732 4.360992 2.736900 3.440924 3.777677 4.127848 4.625275 5.142427 4.902081 4.053517 5.475901 1.779623 0.000000 8.775582 3.641150 5.816724 7.720974 5.438307 4.955810 6.729369 7.174475 6.501594 2.747137 2.179064 4.862284 6.088005 1.096684 3.437878 6.160216 2.177597 3.920406 7.121074 3.442218 6.436482 7.749466 3.758280 2.528679 0.000000 8.780002 3.641275 5.816634 7.722945 5.447068 4.960830 6.736592 7.180340 6.503662 2.747295 2.179077 4.865721 6.091511 3.437888 1.096687 6.166366 3.920412 2.177600 7.125798 3.442218 6.444670 7.758110 2.528698 3.758380 4.344056 0.000000 11.063643 5.559227 7.532923 9.659523 7.562497 7.288979 9.100131 9.575892 8.462739 4.717552 3.450659 7.088046 8.281050 2.176266 3.919353 8.551321 1.095633 3.440484 9.438658 2.180139 8.678067 9.926961 5.573293 4.829565 2.504814 5.016040 0.000000 11.067140 5.559297 7.532838 9.661086 7.568803 7.292388 9.105472 9.580282 8.464315 4.717636 3.450659 7.090395 8.283618 3.919349 2.176270 8.555748 3.440486 1.095632 9.442214 2.180136 8.684144 9.933714 4.829568 5.573354 5.016033 2.504807 4.347676 0.000000 12.054630 6.309375 8.263911 10.502250 8.436341 8.219507 10.088707 10.583650 9.296283 5.448207 3.941137 7.979227 9.191292 3.442518 3.442520 9.533997 2.181348 2.181339 10.414569 1.095696 9.615024 10.863825 5.978457 5.978487 4.347572 4.347567 2.513264 2.513256 0.000000 4.766777 5.932082 6.861329 6.606193 3.247961 3.252877 1.024962 2.356072 6.025143 5.740085 7.214884 4.350231 4.584308 8.018239 8.022165 2.023559 9.399257 9.402618 3.692890 10.024334 2.106577 2.529098 5.287579 5.283218 7.696483 7.703772 10.094131 10.099689 11.110841 0.000000 7.226586 7.438446 8.897737 8.948789 3.177180 4.898001 2.742735 4.798092 8.237796 6.632486 7.910580 6.201103 6.783851 8.507158 8.765115 4.085588 9.793133 10.018278 6.094935 10.487388 2.184732 1.105747 6.206292 5.939074 8.112085 8.586386 10.370032 10.745428 11.512854 2.566851 0.000000 8.276862 7.404208 9.255361 9.662542 2.577752 5.117344 3.377704 5.685166 8.788412 6.217886 7.310797 6.480868 7.346698 7.975670 7.980199 4.663496 9.141827 9.145792 6.915796 9.677866 2.148400 1.098958 5.645894 5.641122 7.754669 7.762966 9.773913 9.780502 10.651196 3.601773 1.793294 0.000000 7.225808 7.438535 8.897702 8.948549 3.178333 4.897660 2.741801 4.797297 8.237718 6.632503 7.911423 6.200933 6.783601 8.761496 8.513210 4.084939 10.015727 9.799047 6.094369 10.489233 2.184863 1.105737 5.943791 6.200883 8.578617 8.122133 10.740257 10.378974 11.514958 2.565241 1.789085 1.793350 0.000000 0.2991766 0.1418745 0.0998100 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= 240 240 240 240 241 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 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= 13203 NPrTT= 66923 LenC2= 10727 LenP2D= 32765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.16D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1802.76386846418 -1802.16144878761 0.602419676565 -1800.94652909587 1.214919691739 -1803.04329417338 -2.096765077508 -1803.18696300239 -0.143668829009 -1803.18266598844 0.004297013952 -1803.21016499004 -0.027499001600 -1803.29764765035 -0.087482660309 -1803.29768676388 -0.000039113532 -1803.29832766359 -0.000640899713 -1803.29835895427 -0.000031290675 -1803.29836294520 -0.000003990932 -1803.29840809714 -0.000045151947 -1803.29840729504 0.000000802101 -1803.29840823265 -0.000000937604 -1803.29840836335 -0.000000130701 -1803.29840865136 -0.000000288011 -1803.29840865785 -0.000000006495 -1803.29840865817 -0.000000000321 -1803.29840865816 0.000000000011 -1803.29840865822 -0.000000000053 -1803.29840866 21 1.798213557050e+03 -8.245194142941e+03 2.644282413847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.70340725e-01 -2.36308811e+00 2.08911498e-03 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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.044226566 0.021542697 -0.000040073 -0.039584864 0.003258773 0.000046528 -0.066334745 0.041318574 0.000063614 0.069392694 0.075544940 -0.000069576 -0.076308199 0.003078626 -0.000141078 0.015011484 -0.015687363 -0.000005528 -0.001251236 0.002605494 0.000009855 -0.007475417 -0.015550733 0.000005245 0.019093633 -0.061525475 -0.000017963 0.000097284 -0.041165740 -0.000007650 -0.001396809 -0.009025674 0.000016294 0.020727012 -0.001286920 -0.000015938 0.005643385 -0.016057226 -0.000013749 0.002277566 -0.000160396 -0.003935702 0.002271259 -0.000152709 0.003934773 -0.000623996 0.020860840 -0.000014071 -0.005020831 0.002198537 -0.009677582 -0.005025444 0.002218188 0.009668736 -0.032417341 -0.023778080 0.000039289 -0.009357233 0.003403332 -0.000004182 0.072156083 0.008929329 0.000117185 0.000805371 -0.022636303 0.000037456 -0.000496935 0.004451945 -0.001127745 -0.000495388 0.004470429 0.001142984 0.003101557 -0.001392139 -0.003910665 0.003101658 -0.001383744 0.003917539 -0.002391696 0.000732600 -0.004047735 -0.002394032 0.000742017 0.004045158 -0.005005772 0.001693849 -0.000002579 -0.007558843 0.003384930 0.000011798 0.002823666 0.002807581 -0.002899715 -0.000412750 0.003735473 -0.000014221 0.002822313 0.002824348 0.002889296 0.076308199 0.020701477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1803.34679128020 -1803.34725636858 -0.000465088380 -1803.34715361338 0.000102755199 -1803.34726511530 -0.000111501916 -1803.34727978659 -0.000014671295 -1803.34752489535 -0.000245108758 -1803.34752274824 0.000002147108 -1803.34752538123 -0.000002632992 -1803.34752507512 0.000000306112 -1803.34752559373 -0.000000518612 -1803.34752573159 -0.000000137854 -1803.34752573269 -0.000000001102 -1803.34752573282 -0.000000000131 -1803.34752573286 -0.000000000035 -1803.34752573 14 1.796740790831e+03 -8.159199581363e+03 2.602180246035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V V V V V V V -100.731310 -88.126681 -18.804700 -18.803490 -18.775795 -14.220311 -14.081071 -14.051511 -14.043029 -10.058221 -10.050349 -10.046019 -10.025829 -10.009248 -9.933455 -9.930432 -9.926422 -9.913180 -9.913127 -9.913027 -9.912702 -9.912608 -9.210151 -7.726430 -7.036624 -7.022866 -7.020417 -5.749424 -5.743364 -5.737584 -1.115897 -0.995902 -0.973142 -0.958768 -0.894546 -0.883203 -0.811282 -0.787521 -0.779270 -0.746027 -0.721058 -0.698296 -0.680691 -0.667942 -0.634654 -0.613316 -0.596412 -0.566646 -0.552841 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0.454836 0.464400 0.477027 0.485511 0.489480 0.492403 0.500431 0.502592 0.510928 0.532384 0.538174 0.545187 0.573201 0.590917 0.598776 0.600893 0.604247 0.615919 0.618325 0.627175 0.649672 0.654952 0.664061 0.670535 0.681325 0.682939 0.699424 0.709639 0.722912 0.726630 0.742739 0.745695 0.750586 0.751656 0.756694 0.773276 0.798866 0.807235 0.844696 0.864631 0.899167 0.908290 0.910274 0.913881 0.930006 0.952369 0.967171 0.993692 1.004181 1.024067 1.024763 1.025584 1.034770 1.069070 1.084693 1.089201 1.114827 1.129752 1.146403 1.151966 1.174017 1.220945 1.236561 1.294212 1.307596 1.339123 1.353183 1.424835 1.431395 1.482838 1.556061 1.649718 1.743264 5.105497 5.159616 5.280920 5.852014 5.885856 5.904719 7.450540 8.843592 22.283925 22.329899 22.376458 22.396071 22.521815 22.529969 22.544926 22.582034 22.615037 22.636166 22.661266 22.663289 22.769307 31.334236 31.418412 31.489884 31.511889 41.447430 41.508819 41.550253 191.710584 217.751244 137.016723 121.095946 29.116584 29.116549 29.116856 22.046850 22.044037 22.044404 22.043711 15.956826 15.956760 15.959026 15.955589 15.954686 15.955410 15.954686 15.955453 15.956653 15.953557 15.955533 15.956397 15.956127 21.398341 18.394496 20.478262 20.496949 20.499609 17.454672 17.463872 17.472386 2.481870 2.257916 2.136936 2.800677 2.075404 2.112837 2.262503 1.534807 2.506925 1.911752 1.658798 1.737593 1.606901 1.963949 1.767508 2.023257 1.893750 1.913804 1.433367 1.670972 1.540083 1.785617 2.495661 1.559663 1.044493 1.655773 1.281549 2.541827 1.976270 1.169494 1.220263 1.517038 1.611430 1.522321 1.196042 1.907290 1.377972 1.409138 1.289126 1.453350 1.404669 1.638005 1.755073 1.603129 1.714982 1.364765 2.360741 2.252147 2.412218 1.938402 2.223373 2.216952 2.380758 1.617059 1.434389 2.092764 1.928093 2.462747 1.939527 2.240358 2.088727 2.469060 1.694850 1.876269 2.106686 2.380957 1.668061 2.352108 3.233185 1.392616 1.544667 1.227601 1.856135 1.369813 1.830097 1.253675 1.417157 1.192552 2.413407 2.778136 1.336905 1.166261 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4.146499 2.964692 4.847301 5.056213 5.379077 13.833765 13.868512 13.860714 16.515714 16.574185 16.510420 29.793361 34.888746 57.408832 57.406551 57.404800 57.399886 57.410588 57.402416 57.406466 57.387453 57.401172 57.387389 57.395177 57.385635 57.380739 80.067083 80.072717 80.073871 80.070262 105.851950 105.846631 105.838540 495.303130 561.996823 1.796740790831D+03 PT3230S 2018-04-17T15:33:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.135819 0.411764 -0.186690 -0.166110 -0.132687 0.055411 -0.392805 -0.019115 0.062781 -0.841920 0.463559 -0.392394 0.439966 -0.375201 -0.375155 0.004840 -0.223781 -0.223798 -0.318255 -0.240640 0.240723 -0.816496 0.295233 0.295448 0.240677 0.240671 0.230476 0.230474 0.233335 0.350311 0.251698 0.270205 0.251657 0.00000 -14.22031 -14.08107 -14.05151 -14.04303 -10.05822 -10.05035 -10.04602 -10.02583 -10.00925 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31.51189 41.44743 41.50882 41.55025 191.71058 217.75124 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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-0.00069 0.18074 0.18120 -0.04833 -0.25673 -0.04138 -0.03419 0.06561 -0.13095 0.01841 -0.00005 0.00057 -0.02199 0.00266 0.00616 0.00004 -0.03956 -0.03740 -0.05576 0.00227 -0.08884 -0.02547 -0.00264 -0.00415 -0.00007 -0.13375 -0.00957 0.00546 -0.00008 0.00045 -0.00170 0.00142 0.00293 -0.01353 0.00150 -0.00539 -0.00900 -0.00117 -0.00762 -0.00767 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22395 0.97551 1.00882 1.10637 0.90188 1.78446 1.80105 1.80109 0.22869 0.22680 0.22760 0.69132 0.90873 0.90012 0.59280 0.85857 0.93731 0.74118 1.22712 0.98062 1.00484 1.11176 0.85270 1.78807 1.79656 1.80698 0.21249 0.21092 0.20966 0.56595 0.67829 0.80523 0.29433 0.51690 0.83488 1.13279 0.85878 0.99259 0.94163 0.92374 1.29814 1.05688 0.19188 0.41766 0.38334 1.13278 0.85878 0.99373 0.93453 1.04037 1.19733 1.04367 0.26212 0.35495 0.36927 1.13255 0.85913 0.98053 0.85793 1.04821 1.33914 0.98123 0.20383 0.42419 0.35997 1.15965 0.83033 0.88175 0.72742 1.08210 0.99126 0.89046 0.10834 -0.01168 0.29413 1.15918 0.83109 0.83208 0.72348 1.00489 0.96380 1.14996 0.14795 0.09462 0.46598 1.15968 0.83036 0.88262 0.72603 1.08839 0.96424 0.90204 0.18951 -0.03080 0.29873 1.15963 0.83051 0.89035 0.64854 0.94883 0.98721 0.98298 0.03275 0.17523 0.31255 1.17435 0.81401 0.72071 0.86267 0.85891 0.80342 0.97734 0.06528 0.12443 0.38433 1.17439 0.81399 0.75096 0.40954 0.88240 0.78314 0.92042 -0.17343 0.19789 -0.22900 1.17445 0.81393 0.75218 0.68442 0.90737 0.87834 0.75783 0.04657 0.10868 0.25357 1.17426 0.81408 0.75270 0.31737 0.90208 0.79207 0.90476 -0.35249 -0.04700 0.21423 1.17441 0.81404 0.75435 0.55086 0.91576 0.76146 0.92759 0.07135 0.23978 0.16470 1.17441 0.81404 0.75435 0.55079 0.91573 0.76145 0.92764 0.07118 0.23970 0.16498 1.17437 0.81432 0.78588 0.23526 0.88835 0.86667 0.79632 0.26491 -0.02512 0.17968 1.17442 0.81415 0.75644 0.51796 0.91133 0.75788 0.93340 0.02693 0.23491 0.09342 1.17442 0.81415 0.75644 0.51797 0.91136 0.75789 0.93336 0.02717 0.23500 0.09310 1.17446 0.81402 0.75367 0.65129 0.84975 0.88726 0.78420 0.05930 0.12291 0.22218 1.17443 0.81417 0.75658 0.53358 0.93220 0.75705 0.90972 0.14823 0.23875 -0.03092 1.17461 0.81417 0.79793 0.24464 0.85263 0.88630 0.71855 0.04298 0.08072 0.15856 1.17418 0.81430 0.72514 0.72805 0.93884 0.87514 0.92950 0.24275 0.16050 0.20150 0.50590 0.19196 0.50584 0.19169 0.51553 0.24775 0.51553 0.24775 0.51572 0.25542 0.51573 0.25542 0.51558 0.25325 0.48655 0.15948 0.50351 0.25096 0.50414 0.22251 0.50353 0.25105 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.081066 0.361525 -0.197432 -0.187547 -0.186731 0.046227 -0.373024 -0.010808 0.031414 -0.785445 0.469712 -0.377348 0.527930 -0.374294 -0.374270 0.019362 -0.220844 -0.220856 -0.319035 -0.233773 0.228901 -0.789909 0.302136 0.302462 0.236716 0.236717 0.228851 0.228852 0.231168 0.353975 0.245527 0.273354 0.245421 0.00000 7.80554829e-02 -2.66569843e+00 1.85836527e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1984 -6.7755 0.0005 6.7784 -129.1679 -148.4924 -132.5103 -25.5601 -0.0010 0.0262 7.5556 -11.7688 4.2133 -25.5601 -0.0010 0.0262 -184.5408 -212.3121 0.2452 31.4246 -56.8188 0.0974 -43.2412 -11.3198 0.0499 0.0104 -8296.5479 -3923.4671 -375.8565 -369.0772 2.2369 -493.2401 0.1090 1.9136 -0.1697 -2159.9084 -1429.1449 -723.2275 0.3706 0.5523 -20.0204 0 -1803.3475257 5.203E-9 8.127E-5 5.6173894,-8.7498462,3.1324568,-19.0033363,-0.0007133,0.0195061 C01 [X(C13H11Cl1N4O3S1)] 0.0780555 -2.6656984 0.0001858 @ -0.000074277 0.000024817 -0.000002281 0.000281288 0.000258675 0.000001182 -0.000245922 0.000053679 -0.000047918 0.000027529 0.000004758 -0.000047003 0.000041329 0.000022832 0.000016567 0.000096516 0.000007720 0.000004503 -0.000016425 -0.000004968 0.000009946 -0.000006347 0.000076058 0.000006820 0.000221963 -0.000102588 0.000133724 -0.000330244 -0.000316050 -0.000000930 0.000071843 -0.000007090 0.000000609 -0.000134457 0.000116575 -0.000003192 0.000028302 -0.000248756 -0.000033093 -0.000018777 -0.000000752 0.000014890 -0.000018291 -0.000001593 -0.000015416 -0.000011699 0.000074202 -0.000008742 0.000014522 -0.000002507 0.000013739 0.000014075 -0.000002469 -0.000014231 -0.000010489 0.000019726 -0.000003132 0.000019765 -0.000006169 0.000000043 -0.000008763 -0.000077581 -0.000043413 -0.000013562 0.000012844 0.000014823 0.000030458 0.000055010 0.000008471 0.000030634 0.000054055 -0.000008327 0.000002790 -0.000001338 0.000000698 0.000002706 -0.000001329 -0.000000748 0.000002434 -0.000002615 0.000002346 0.000002470 -0.000002651 -0.000002546 0.000000815 -0.000002640 -0.000000137 -0.000002897 -0.000033416 0.000002204 -0.000006337 0.000023397 -0.000005101 0.000013265 -0.000008685 0.000000476 -0.000004215 0.000018848 0.000005170 327.6820999999998 AuxInfo=1/0/N:22,20,17,18,14,15,10,21,11,13,19,12,16,1,7,8,6,9,5,3,4,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,21.1/rA:33ClSO1O1O1N2NN2NCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s10;s2s6;s9s12;s11;s11;s6s7s8;s14;s15;s1s8s13;s17s18;s5s7;s21;s10;s10;s14;s15;s17;s18;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296401 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H11ClN4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.6820999999998 0 1 AuxInfo=1/0/N:22,20,17,18,14,15,10,21,11,13,19,12,16,1,7,8,6,9,5,3,4,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,21.1/rA:33ClSO1O1O1N2NN2NCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s10;s2s6;s9s12;s11;s11;s6s7s8;s14;s15;s1s8s13;s17s18;s5s7;s21;s10;s10;s14;s15;s17;s18;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10150.inp" -scrdir="/scratch/" chk=000296401-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 000296401 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000339 0.000084 0.017641 0.005144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418606e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.9310160114 258 596 258 87 87 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 0 327.6820999999998 AuxInfo=1/0/N:22,20,17,18,14,15,10,21,11,13,19,12,16,1,7,8,6,9,5,3,4,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,21.1/rA:33ClSO1O1O1N2NN2NCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s10;s2s6;s9s12;s11;s11;s6s7s8;s14;s15;s1s8s13;s17s18;s5s7;s21;s10;s10;s14;s15;s17;s18;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.746309 0.000000 4.573567 2.630825 0.000000 2.844691 4.495864 2.276962 0.000000 6.949273 4.869215 6.919945 7.695107 0.000000 4.570393 2.686128 4.138073 4.833386 2.881256 0.000000 4.938101 5.067325 6.281631 6.352121 2.363621 2.387570 0.000000 2.639776 4.595617 4.786035 4.258279 4.347702 2.421216 2.315502 0.000000 3.272907 3.210916 1.301650 1.287549 6.656418 3.775671 5.597854 3.786668 0.000000 6.997722 1.943501 4.568253 6.280036 3.654141 2.781332 4.736475 5.182004 4.999252 0.000000 8.345761 2.790923 5.292683 7.284151 4.840271 4.282804 6.201150 6.668030 6.000985 1.507079 0.000000 4.158654 1.806154 2.774525 3.699829 4.185753 1.363812 3.619229 2.793274 2.526909 2.856641 4.190725 0.000000 2.864704 2.882097 2.352278 2.390837 5.305338 2.444692 4.133259 2.434053 1.464607 4.279033 5.536465 1.449449 0.000000 9.091309 3.580024 5.877099 7.917277 5.598262 5.149754 7.015413 7.482548 6.662637 2.542682 1.419703 5.016519 6.297821 0.000000 9.093701 3.580087 5.877043 7.918352 5.603041 5.152462 7.019301 7.485702 6.663765 2.542766 1.419702 5.018383 6.299719 2.443873 0.000000 3.938444 3.952752 4.905115 5.002055 3.011148 1.346216 1.393932 1.377679 4.206005 4.085832 5.592869 2.326675 2.741811 6.431115 6.434419 0.000000 10.404171 4.771616 6.889010 9.037717 6.849491 6.529220 8.389207 8.869639 7.806285 3.842031 2.460646 6.337541 7.578339 1.412269 2.823725 7.822766 0.000000 10.406268 4.771666 6.888962 9.038662 6.853410 6.531364 8.392469 8.872309 7.807252 3.842092 2.460648 6.339023 7.579922 2.823722 1.412276 7.825492 2.446485 0.000000 1.807228 4.156540 3.691616 2.920311 5.288447 2.768726 3.543418 1.338991 2.558199 5.229563 6.620283 2.440085 1.432304 7.403783 7.406330 2.316705 8.743936 8.746100 0.000000 11.006929 5.271056 7.346107 9.552678 7.401842 7.124503 9.003417 9.492802 8.323363 4.352515 2.845442 6.908557 8.148039 2.449245 2.449249 8.438301 1.414560 1.414555 9.347207 0.000000 6.336964 5.444089 7.131068 7.529625 1.252391 2.999253 1.423926 3.699284 6.640029 4.583189 5.903316 4.360851 5.200206 6.675755 6.680187 2.549420 7.979515 7.983235 4.846945 8.562934 0.000000 7.255907 6.970799 8.587737 8.800094 2.455972 4.484853 2.449555 4.706821 8.007156 6.043540 7.291045 5.834482 6.546880 8.012966 8.017660 3.812373 9.268998 9.273069 5.981399 9.842840 1.526762 0.000000 6.922334 2.489790 4.961354 6.478810 3.140963 2.600372 4.289571 4.944381 5.235245 1.099213 2.196604 2.958911 4.362868 3.440855 2.736874 3.781744 4.625217 4.127835 5.145010 4.902047 4.058902 5.480990 0.000000 6.920135 2.489894 4.961562 6.477991 3.134659 2.596524 4.284912 4.940952 5.234342 1.099196 2.196673 2.956732 4.360992 2.736901 3.440925 3.777677 4.127849 4.625275 5.142426 4.902082 4.053517 5.475901 1.779622 0.000000 8.775582 3.641150 5.816725 7.720974 5.438307 4.955810 6.729370 7.174475 6.501595 2.747137 2.179064 4.862285 6.088006 1.096684 3.437878 6.160216 2.177598 3.920405 7.121074 3.442218 6.436482 7.749467 3.758280 2.528679 0.000000 8.780002 3.641276 5.816634 7.722945 5.447069 4.960831 6.736593 7.180340 6.503663 2.747296 2.179077 4.865722 6.091512 3.437889 1.096688 6.166366 3.920412 2.177599 7.125799 3.442218 6.444671 7.758111 2.528698 3.758381 4.344057 0.000000 11.063642 5.559227 7.532922 9.659523 7.562497 7.288979 9.100131 9.575892 8.462739 4.717552 3.450658 7.088046 8.281050 2.176266 3.919353 8.551320 1.095633 3.440484 9.438657 2.180140 8.678067 9.926961 5.573293 4.829565 2.504813 5.016040 0.000000 11.067141 5.559297 7.532838 9.661086 7.568803 7.292388 9.105473 9.580282 8.464316 4.717637 3.450659 7.090396 8.283619 3.919350 2.176271 8.555748 3.440486 1.095633 9.442214 2.180137 8.684145 9.933715 4.829568 5.573354 5.016033 2.504807 4.347677 0.000000 12.054629 6.309375 8.263911 10.502249 8.436341 8.219507 10.088707 10.583649 9.296283 5.448207 3.941136 7.979227 9.191292 3.442518 3.442519 9.533996 2.181347 2.181339 10.414569 1.095695 9.615024 10.863825 5.978457 5.978487 4.347571 4.347566 2.513264 2.513255 0.000000 4.766777 5.932082 6.861328 6.606192 3.247962 3.252877 1.024962 2.356072 6.025143 5.740084 7.214885 4.350231 4.584308 8.018239 8.022165 2.023560 9.399258 9.402618 3.692890 10.024334 2.106578 2.529098 5.287579 5.283218 7.696483 7.703772 10.094131 10.099689 11.110841 0.000000 7.226586 7.438446 8.897736 8.948789 3.177180 4.898000 2.742734 4.798092 8.237796 6.632486 7.910580 6.201102 6.783851 8.507158 8.765115 4.085587 9.793134 10.018278 6.094935 10.487388 2.184732 1.105747 6.206292 5.939073 8.112085 8.586386 10.370031 10.745428 11.512854 2.566850 0.000000 8.276862 7.404208 9.255360 9.662542 2.577751 5.117343 3.377703 5.685166 8.788412 6.217885 7.310796 6.480868 7.346698 7.975670 7.980199 4.663495 9.141827 9.145791 6.915796 9.677866 2.148399 1.098958 5.645894 5.641121 7.754669 7.762966 9.773912 9.780502 10.651195 3.601773 1.793294 0.000000 7.225808 7.438535 8.897701 8.948548 3.178333 4.897659 2.741800 4.797297 8.237718 6.632502 7.911423 6.200932 6.783601 8.761496 8.513210 4.084939 10.015727 9.799046 6.094369 10.489233 2.184863 1.105737 5.943791 6.200883 8.578617 8.122133 10.740256 10.378974 11.514958 2.565241 1.789085 1.793351 0.000000 C13H11ClN4O3S 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 0 327.6820999999998 AuxInfo=1/0/N:22,20,17,18,14,15,10,21,11,13,19,12,16,1,7,8,6,9,5,3,4,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,21.1/rA:33ClSO1O1O1N2NN2NCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s4;s2;s10;s2s6;s9s12;s11;s11;s6s7s8;s14;s15;s1s8s13;s17s18;s5s7;s21;s10;s10;s14;s15;s17;s18;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991766 0.1418745 0.0998100 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= 13203 NPrTT= 66923 LenC2= 10727 LenP2D= 32765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.16D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1802.78768833673 -1801.37838900699 1.409299329737 -1802.46599832268 -1.087609315686 -1801.32609600610 1.139902316581 -1803.30303852372 -1.976942517625 -1803.19315700744 0.109881516277 -1803.30000792188 -0.106850914435 -1803.33782102766 -0.037813105785 -1803.34600665585 -0.008185628188 -1803.34723653211 -0.001229876256 -1803.34731488199 -0.000078349888 -1803.34732022598 -0.000005343988 -1803.34751286318 -0.000192637199 -1803.34751223861 0.000000624574 -1803.34751282143 -0.000000582826 -1803.34751211421 0.000000707225 -1803.34751333806 -0.000001223849 -1803.34751339060 -0.000000052540 -1803.34751339174 -0.000000001144 -1803.34751339180 -0.000000000058 -1803.34751339175 0.000000000052 -1803.34751339 21 1.796740912306e+03 -8.159199890780e+03 2.602180449071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072850. IVT= 221824 IEndB= 221824 NGot= 939524096 MDV= 381138107 LenX= 381138107 LenY= 381071102 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= 33411 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566861126. 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= 33411 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= 1.49D-14 1.00D-09 XBig12= 9.72D+02 1.74D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.62D+03 1.51D+01. 99 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.82D+00 2.31D-01. 99 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.67D-03 8.78D-03. 89 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.30D-06 1.26D-04. 27 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.16D-10 1.34D-06. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.66D-14 3.59D-08. 1 vectors produced by pass 7 Test12= 1.49D-14 1.00D-09 XBig12= 1.32D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 515 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.152 -5.152 243.516 0.029 0.029 126.645 705.670 -17.325 485.265 0.151 0.071 240.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2737.100S 2018-04-17T15:44:42.000+02:00 -100.73131 -88.12668 -18.80470 -18.80349 -18.77579 -14.22031 -14.08107 -14.05151 -14.04303 -10.05822 -10.05035 -10.04602 -10.02583 -10.00925 -9.93346 -9.93043 -9.92642 -9.91318 -9.91313 -9.91303 -9.91270 -9.91261 -9.21015 -7.72643 -7.03662 -7.02286 -7.02041 -5.74942 -5.74336 -5.73758 -1.11590 -0.99590 -0.97314 -0.95877 -0.89454 -0.88320 -0.81128 -0.78752 -0.77927 -0.74603 -0.72106 -0.69830 -0.68069 -0.66794 -0.63465 -0.61332 -0.59641 -0.56664 -0.55284 -0.54016 -0.52708 -0.50997 -0.49495 -0.48146 -0.46530 -0.45612 -0.45249 -0.44124 -0.43207 -0.42606 -0.42181 -0.41997 -0.40540 -0.38981 -0.38030 -0.37756 -0.37247 -0.37076 -0.36882 -0.34845 -0.33567 -0.32956 -0.31879 -0.31176 -0.30883 -0.30472 -0.29460 -0.28505 -0.27186 -0.26089 -0.25897 -0.25357 -0.23780 -0.23708 -0.22994 -0.22526 -0.22315 -0.14633 -0.10696 -0.09040 -0.06318 -0.04705 -0.04439 -0.04239 -0.00613 0.02626 0.03194 0.04300 0.06231 0.07820 0.08956 0.09393 0.10620 0.11639 0.12085 0.12641 0.13042 0.13322 0.13515 0.14600 0.14925 0.15326 0.15896 0.16043 0.16709 0.18658 0.19692 0.20724 0.20882 0.21001 0.21880 0.22519 0.23157 0.24140 0.24848 0.25620 0.26534 0.27162 0.27362 0.28435 0.28958 0.29490 0.29642 0.30435 0.31363 0.32036 0.32392 0.32850 0.33360 0.33473 0.34633 0.35210 0.35750 0.36106 0.36144 0.36777 0.37326 0.38139 0.39254 0.40043 0.40860 0.41989 0.42093 0.42874 0.44854 0.45484 0.46441 0.47702 0.48551 0.48946 0.49240 0.50043 0.50260 0.51093 0.53239 0.53817 0.54517 0.57321 0.59091 0.59878 0.60090 0.60424 0.61592 0.61832 0.62718 0.64966 0.65498 0.66406 0.67055 0.68134 0.68295 0.69943 0.70964 0.72292 0.72663 0.74273 0.74570 0.75060 0.75166 0.75668 0.77329 0.79886 0.80724 0.84469 0.86464 0.89917 0.90830 0.91027 0.91388 0.93001 0.95237 0.96718 0.99370 1.00420 1.02407 1.02477 1.02559 1.03479 1.06907 1.08472 1.08921 1.11485 1.12975 1.14641 1.15196 1.17403 1.22095 1.23657 1.29422 1.30761 1.33914 1.35317 1.42484 1.43140 1.48284 1.55608 1.64972 1.74328 5.10549 5.15961 5.28093 5.85202 5.88587 5.90474 7.45055 8.84360 22.28393 22.32990 22.37646 22.39607 22.52181 22.52997 22.54493 22.58203 22.61504 22.63617 22.66127 22.66329 22.76931 31.33424 31.41841 31.48989 31.51189 41.44743 41.50882 41.55026 191.71059 217.75125 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.081058 0.361552 -0.197417 -0.187543 -0.186760 0.046217 -0.373049 -0.010789 0.031380 -0.785462 0.469653 -0.377358 0.527909 -0.374258 -0.374231 0.019390 -0.220851 -0.220862 -0.319013 -0.233785 0.228945 -0.789891 0.302143 0.302470 0.236708 0.236708 0.228854 0.228854 0.231172 0.353973 0.245519 0.273352 0.245413 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 20 21 22 Cl S O O O N N N N C C C C C C C C C C C C C 0.081058 0.361552 -0.197417 -0.187543 -0.186760 0.046217 -0.019076 -0.010789 0.031380 -0.180849 0.469653 -0.377358 0.527909 -0.137549 -0.137523 0.019390 0.008003 0.007992 -0.319013 -0.002613 0.228945 -0.025608 0.00000 -1.14841129e-02 2.66676213e+00 -6.36267434e-04 3.44152289e+02 -5.15239062e+00 2.43516008e+02 2.90302442e-02 2.89276353e-02 1.26644764e+02 -45.4920 -11.7725 -3.5610 -2.1812 0.0025 0.0028 0.0034 5.3168 20.3201 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 -45.4717 -8.2502 20.3152 27.6714 30.9736 38.1349 53.0130 73.5364 84.0033 117.1286 139.1482 168.8259 173.0855 198.9257 224.3073 247.5948 270.0932 283.1238 302.6163 322.4531 335.5818 363.9997 401.9081 440.7443 459.7263 470.9085 542.9741 558.3337 570.0959 582.5019 583.1280 616.1624 629.2679 630.1054 699.1438 701.5543 707.8197 736.6975 764.9852 773.5518 774.0609 784.4407 810.9776 850.5168 864.9127 891.2934 925.8756 945.1526 976.9333 989.8247 993.5666 997.4446 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1.0590 1.0982 1.0854 1.0884 1.0919 1.0984 1.1074 1.0965 1.1017 1.0766 0.0166 0.0002 0.0016 0.0006 0.0024 0.0054 0.0067 0.0132 0.0244 0.0626 0.0863 0.2234 0.1229 0.1701 0.4849 0.4054 0.3001 0.2522 0.5027 0.1351 0.8429 0.8393 0.2659 1.5655 0.8266 0.5561 1.1910 1.3387 0.6359 1.8685 1.2369 1.4137 1.8764 1.1206 0.7905 0.4863 2.4626 0.6539 4.2745 2.0459 0.9123 2.1996 1.5902 0.5398 0.6836 1.9919 0.7326 3.1778 0.7831 3.5983 1.3924 0.7749 1.3621 1.0700 5.0718 0.9959 0.8117 3.9249 0.8544 3.5673 0.9639 3.8925 1.7590 4.0133 1.7713 11.3044 1.3244 8.3958 1.3804 9.9447 5.7827 1.3824 2.6863 2.2066 3.1641 1.3248 3.5936 3.0390 5.2153 9.0815 9.3800 11.4282 5.4717 5.8675 6.1216 6.2368 6.2606 6.3335 6.3835 6.4492 6.4086 6.5067 7.8516 0.0063 0.1338 1.1429 2.9363 0.3850 0.9283 3.7935 0.6846 1.1768 0.0003 4.0677 0.0515 3.7572 0.0008 2.0312 1.0857 8.1889 3.9559 5.9740 2.0197 1.9694 0.3449 0.0000 6.8027 17.3537 3.1131 16.1007 12.4592 0.1705 0.7285 10.2361 0.1032 0.5098 12.9433 25.3105 55.9824 6.2484 44.3425 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