Gaussian 09 GINC-KIMIK2022 CBGUSER 000190722 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 293.6872999999998 0 1 AuxInfo=1/0/N:13,14,10,11,18,19,16,17,20,12,7,9,8,15,1,5,4,6,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1/rA:30ClSO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s10;s11s13;s3s4s5;s12;s12;s16;s17;s1s18s19;s10;s4;s11;s13;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30489.inp" -scrdir="/scratch/" chk=000190722.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 000190722 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 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 7 7 7 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 6 9 15 8 15 22 12 15 26 8 8 9 10 11 13 21 14 23 16 17 14 24 25 18 27 19 28 20 29 20 30 1.724 1.7351 1.7487 1.2055 1.4157 1.4339 1.0197 1.431 1.4253 1.0197 1.3203 1.4855 1.4136 1.4009 1.3942 1.3932 1.0874 1.3939 1.0888 1.4129 1.4072 1.4091 1.0896 1.0907 1.3943 1.0874 1.394 1.0976 1.3971 1.0907 1.3977 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 15 12 12 15 2 8 8 9 4 4 6 2 2 7 7 7 13 9 9 14 5 5 16 10 10 14 11 11 13 3 3 4 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 15 22 22 15 26 26 8 9 10 10 6 7 7 7 11 11 13 21 21 14 23 23 16 17 17 14 24 24 13 25 25 4 5 5 18 27 27 19 28 28 20 29 29 20 30 30 18 19 19 94.4711 124.017 115.4351 120.548 124.37 115.5145 120.1155 109.9766 110.069 130.3127 119.6183 124.4839 119.3142 116.2019 109.2815 128.8482 121.8703 118.7706 120.8778 120.3516 117.8518 121.0892 121.059 116.7372 122.7916 120.4712 120.9392 119.8715 119.1892 120.9497 119.81 119.2403 124.4734 124.1665 111.3601 119.6644 120.9764 119.3592 119.5865 120.7285 119.685 119.1664 120.3684 120.4651 119.376 120.1434 120.4806 119.066 119.1986 121.7354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 6 6 15 15 22 22 8 8 22 22 15 15 26 26 12 12 26 26 2 2 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 7 7 21 21 9 9 23 23 5 5 17 17 5 5 16 16 10 10 24 24 12 12 27 27 12 12 28 28 16 16 29 29 17 17 30 30 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 9 9 8 8 8 8 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 7 11 6 7 6 7 3 5 3 5 16 17 16 17 3 4 3 4 4 7 4 6 4 6 2 11 2 11 13 21 13 21 14 23 14 23 14 24 14 24 13 25 13 25 18 27 18 27 19 28 19 28 11 25 11 25 20 29 20 29 20 30 20 30 1 19 1 19 1 18 1 18 0.0018 -0.0031 179.9994 -0.0636 179.9352 179.9301 -0.0711 -0.0205 179.9781 179.9861 -0.0153 -179.8402 0.177 0.1035 -179.8792 0.012 -179.9866 -179.9293 0.0721 179.9989 0.0 179.9987 -0.0024 -0.0024 179.9965 0.0035 -179.9988 -179.9955 0.0022 179.998 0.0002 -0.0032 179.999 179.998 -0.0024 0.0008 -179.9996 0.0013 -179.9978 179.9991 0.0 -0.0027 -179.9999 179.9977 0.0005 -179.9789 0.0248 0.0043 -179.992 179.9793 -0.031 -0.0028 179.9869 0.0017 179.9989 -179.9992 -0.002 -0.0026 179.9998 179.9937 -0.0038 -0.0003 179.9987 -179.9902 0.0089 179.9997 -0.0005 -0.0028 179.997 -179.9982 0.002 0.0028 -179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55726 LenC2= 8714 LenP2D= 27611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01237 0.01281 0.01320 0.01354 0.01359 0.01416 0.01478 0.01481 0.01647 0.01759 0.01849 0.01958 0.01976 0.02040 0.02041 0.02078 0.02082 0.02084 0.02115 0.02123 0.02131 0.02135 0.02145 0.02148 0.02150 0.02167 0.05367 0.10072 0.15041 0.15998 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16093 0.16168 0.17391 0.21869 0.22008 0.22016 0.22630 0.23163 0.23582 0.24489 0.24620 0.24973 0.25000 0.25021 0.25116 0.26182 0.30573 0.32138 0.33704 0.34173 0.34652 0.34742 0.34796 0.34882 0.34984 0.35117 0.35190 0.36401 0.39055 0.40243 0.40984 0.41584 0.41706 0.42209 0.43223 0.44230 0.44389 0.44458 0.44796 0.45274 0.45568 0.46161 0.46331 0.47241 0.50566 0.56620 0.60067 0.94000 RFO step: Lambda=-1.72637259D-07. 1 2 0.00061238 0.00000016 0.00000013 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.44942 3.46110 3.41548 2.36995 2.65931 2.68211 1.92947 2.68884 2.66361 1.93154 2.53928 2.78061 2.69513 2.68232 2.66749 2.65848 2.07477 2.66450 2.06799 2.68691 2.68596 2.68844 2.06872 2.06954 2.66250 2.07437 2.66700 2.06170 2.66066 2.06632 2.65886 2.06699 1.61612 2.22066 1.99775 2.06477 2.21981 1.99848 2.06490 1.88544 1.93752 2.26394 2.08172 2.13705 2.07585 2.07029 1.91541 2.24581 2.12196 2.08555 2.11914 2.07849 2.06477 2.11396 2.10446 2.04409 2.15452 2.08458 2.10264 2.09197 2.08858 2.10972 2.08586 2.08760 2.16846 2.17746 1.93726 2.10886 2.09794 2.07638 2.08907 2.08901 2.10510 2.07369 2.10380 2.10569 2.09214 2.09081 2.10023 2.07872 2.08644 2.11803 0.00004 -0.00006 -3.14157 -0.00181 3.13996 3.14017 -0.00124 -0.00111 3.14074 3.14008 -0.00125 3.14147 -0.00015 0.00009 -3.14153 -0.00045 3.14088 3.14093 -0.00093 -3.14143 -0.00002 3.14139 -0.00003 -0.00028 3.14148 0.00006 3.14157 -3.14146 0.00005 -3.14158 -0.00009 -0.00007 3.14142 3.14150 -0.00008 0.00000 -3.14158 0.00003 3.14158 -3.14146 0.00009 -0.00004 3.14158 3.14154 -0.00002 3.14157 -0.00004 0.00000 3.14158 -3.14156 0.00006 0.00001 -3.14156 0.00002 3.14158 -3.14153 0.00003 -0.00001 3.14157 -3.14159 0.00000 -0.00001 3.14159 3.14156 -0.00003 3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00000 0.00000 3.14159 -0.00002 0.00002 0.00004 0.00008 -0.00010 0.00006 0.00000 -0.00008 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00006 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00006 -0.00003 -0.00003 0.00005 0.00004 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00004 -0.00002 -0.00004 0.00014 0.00007 0.00007 0.00008 0.00007 0.00018 0.00008 -0.00025 0.00012 0.00007 -0.00019 -0.00011 -0.00002 -0.00002 0.00003 -0.00022 0.00011 0.00012 -0.00006 0.00022 -0.00016 0.00009 -0.00005 -0.00005 0.00010 -0.00007 -0.00003 0.00018 0.00006 -0.00024 -0.00009 0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00012 0.00009 0.00003 0.00013 -0.00002 -0.00012 0.00004 0.00019 -0.00023 0.00023 -0.00013 -0.00011 0.00030 -0.00016 -0.00014 0.00025 0.00021 -0.00046 0.00004 -0.00003 -0.00001 -0.00040 -0.00032 -0.00026 -0.00018 -0.00031 -0.00038 -0.00045 -0.00052 -0.00012 -0.00013 0.00001 -0.00001 -0.00026 -0.00019 -0.00039 -0.00032 0.00005 -0.00003 -0.00007 0.00001 -0.00008 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 3.44932 3.46123 3.41561 2.37003 2.65908 2.68228 1.92948 2.68858 2.66361 1.93154 2.53930 2.78069 2.69521 2.68230 2.66765 2.65848 2.07482 2.66443 2.06802 2.68695 2.68602 2.68849 2.06873 2.06955 2.66240 2.07441 2.66698 2.06166 2.66080 2.06639 2.65893 2.06707 1.61619 2.22084 1.99783 2.06452 2.21993 1.99855 2.06471 1.88532 1.93751 2.26392 2.08176 2.13682 2.07596 2.07040 1.91535 2.24603 2.12180 2.08564 2.11910 2.07844 2.06488 2.11389 2.10442 2.04427 2.15458 2.08434 2.10255 2.09201 2.08862 2.10974 2.08584 2.08760 2.16834 2.17755 1.93729 2.10900 2.09793 2.07626 2.08911 2.08920 2.10488 2.07392 2.10368 2.10559 2.09244 2.09065 2.10009 2.07897 2.08665 2.11757 0.00008 -0.00009 -3.14157 -0.00221 3.13964 3.13991 -0.00143 -0.00142 3.14037 3.13963 -0.00177 3.14135 -0.00028 0.00009 -3.14154 -0.00070 3.14069 3.14054 -0.00125 -3.14138 -0.00005 3.14132 -0.00002 -0.00036 3.14148 0.00008 3.14157 -3.14143 0.00005 -3.14157 -0.00010 -0.00007 3.14139 3.14147 -0.00010 0.00000 -3.14157 0.00003 3.14158 -3.14144 0.00011 -0.00004 3.14159 3.14153 -0.00003 3.14155 -0.00007 -0.00001 3.14156 -3.14153 0.00010 0.00002 -3.14153 0.00003 3.14158 -3.14152 0.00004 -0.00001 3.14157 -3.14158 0.00000 -0.00002 3.14159 3.14153 -0.00004 3.14159 0.00001 0.00001 -3.14157 -3.14157 0.00000 0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000025 0.002555 0.000612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683236e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 7 7 7 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 6 9 15 8 15 22 12 15 26 8 8 9 10 11 13 21 14 23 16 17 14 24 25 18 27 19 28 20 29 20 30 1.8254 1.8315 1.8074 1.2541 1.4072 1.4193 1.021 1.4229 1.4095 1.0221 1.3437 1.4714 1.4262 1.4194 1.4116 1.4068 1.0979 1.41 1.0943 1.4219 1.4213 1.4227 1.0947 1.0952 1.4089 1.0977 1.4113 1.091 1.408 1.0935 1.407 1.0938 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 6 8 8 15 12 12 15 2 8 8 9 4 4 6 2 2 7 7 7 13 9 9 14 5 5 16 10 10 14 11 11 13 3 3 4 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 15 22 22 15 26 26 8 9 10 10 6 7 7 7 11 11 13 21 21 14 23 23 16 17 17 14 24 24 13 25 25 4 5 5 18 27 27 19 28 28 20 29 29 20 30 30 18 19 19 92.597 127.2345 114.4628 118.3027 127.1857 114.5043 118.3101 108.0275 111.0119 129.7143 119.2739 122.4438 118.9375 118.6188 109.7449 128.6755 121.5796 119.4932 121.418 119.0888 118.3027 121.1208 120.5765 117.1176 123.4448 119.4376 120.4723 119.8611 119.6666 120.8783 119.5109 119.6108 124.2437 124.7595 110.9968 120.829 120.2034 118.9677 119.6947 119.6917 120.6136 118.8135 120.5391 120.6474 119.8708 119.7948 120.3344 119.1017 119.5439 121.3544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 6 6 15 15 22 22 8 8 22 22 15 15 26 26 12 12 26 26 2 2 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 7 7 21 21 9 9 23 23 5 5 17 17 5 5 16 16 10 10 24 24 12 12 27 27 12 12 28 28 16 16 29 29 17 17 30 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 9 9 8 8 8 8 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 7 11 6 7 6 7 3 5 3 5 16 17 16 17 3 4 3 4 4 7 4 6 4 6 2 11 2 11 13 21 13 21 14 23 14 23 14 24 14 24 13 25 13 25 18 27 18 27 19 28 19 28 11 25 11 25 20 29 20 29 20 30 20 30 1 19 1 19 1 18 1 0.0024 -0.0034 -179.9984 -0.1037 179.9064 179.9186 -0.0713 -0.0637 179.9514 179.9132 -0.0716 179.9927 -0.0086 0.005 -179.9963 -0.0255 179.9593 179.9618 -0.0534 -179.9908 -0.0009 179.9885 -0.0017 -0.016 179.9938 0.0035 179.9989 -179.9926 0.0029 -179.999 -0.0052 -0.0038 179.9901 179.9947 -0.0046 0.0002 -179.9991 0.0018 179.9993 -179.9922 0.0053 -0.0023 179.9995 179.997 -0.0011 179.9987 -0.0022 -0.0001 179.999 -179.998 0.0033 0.0007 -179.998 0.0013 179.9995 -179.9962 0.0019 -0.0005 179.999 -179.9996 -0.0001 -0.0007 179.9999 179.998 -0.0014 179.9997 0.0004 0.0003 -179.999 -179.9992 0.0001 0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.6872999999998 AuxInfo=1/0/N:13,14,10,11,18,19,16,17,20,12,7,9,8,15,1,5,4,6,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1/rA:30ClSO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s10;s11s13;s3s4s5;s12;s12;s16;s17;s1s18s19;s10;s4;s11;s13;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.297459 0.000000 6.779834 4.517739 0.000000 8.198087 3.898169 2.337949 0.000000 5.927903 6.039905 2.326887 2.361423 0.000000 9.576325 1.735061 2.803600 2.421578 4.361226 0.000000 10.697097 2.586225 4.389130 2.504049 4.849231 2.383741 0.000000 9.389135 2.513773 2.913757 1.415678 3.713377 1.320349 1.485537 0.000000 11.761599 1.748665 5.158502 3.695956 6.051934 2.557599 1.413593 2.376186 0.000000 11.118469 3.927893 5.315536 3.089446 5.191533 3.731648 1.400895 2.619557 2.432726 0.000000 13.085533 2.839039 6.542086 4.933113 7.291292 3.941657 2.454230 3.704860 1.394203 2.842282 0.000000 4.498466 7.183417 2.915916 3.731667 1.430989 5.456735 6.235268 5.010257 7.380246 6.622410 8.658754 0.000000 12.500246 4.500780 6.650992 4.472192 6.576589 4.767772 2.404636 3.838938 2.770086 1.393202 2.439060 8.007499 0.000000 13.411323 4.074882 7.172717 5.228188 7.499818 4.850927 2.791992 4.259203 2.388047 2.438292 1.393941 8.919023 1.409113 0.000000 6.875236 4.675837 1.205463 1.433908 1.425290 2.967101 3.852729 2.516248 4.892031 4.522963 6.210890 2.526263 5.905931 6.622958 0.000000 3.989347 8.437792 4.310483 4.763838 2.421402 6.733846 7.215121 6.133811 8.459783 7.379450 9.668226 1.412881 8.723704 9.769784 3.766868 0.000000 3.992283 7.305926 2.789353 4.407166 2.491823 5.584147 6.848238 5.467737 7.820779 7.467036 9.171920 1.407217 8.859229 9.620399 2.997752 2.448056 0.000000 2.695310 9.610372 5.272475 6.068470 3.707051 7.883023 8.549198 7.401207 9.755494 8.763686 10.996269 2.426957 10.113606 11.142638 4.947389 1.394266 2.816537 0.000000 2.697586 8.635486 4.124849 5.792121 3.751381 6.928419 8.241746 6.859698 9.207470 8.836382 10.562906 2.420864 10.229532 11.011413 4.390144 2.811972 1.393999 2.441296 0.000000 1.724035 9.680827 5.179753 6.481209 4.204051 7.949492 8.982912 7.694866 10.070479 9.395052 11.382512 2.774432 10.777789 11.689144 5.178619 2.407214 2.410054 1.397142 1.397708 0.000000 10.481869 4.752075 5.203631 2.867371 4.613845 4.202327 2.169906 2.926842 3.426025 1.087391 3.929633 6.028246 2.157419 3.423896 4.229686 6.626592 7.022902 8.020659 8.349164 8.769473 0.000000 8.432895 4.561274 3.231796 1.019658 2.511792 3.286757 2.607953 2.069731 3.978887 2.688888 5.037423 3.941764 4.067375 5.053679 2.140570 4.716283 4.878927 6.090381 6.215564 6.710457 2.146091 0.000000 13.918213 3.083345 7.254702 5.854130 8.213897 4.518921 3.443007 4.541537 2.167244 3.931065 1.088785 9.547487 3.430587 2.166691 7.055489 10.615201 9.962234 11.919500 11.342685 12.232437 5.018417 6.049712 0.000000 12.963957 5.589284 7.456729 5.184106 7.095860 5.779330 3.396113 4.757110 3.859447 2.154112 3.416102 8.513117 1.089550 2.161074 6.604719 9.082688 9.479822 10.476394 10.820721 11.253553 2.485332 4.605313 4.318647 0.000000 14.474609 4.983792 8.262725 6.305172 8.554012 5.900333 3.882478 5.349023 3.382823 3.416740 2.155061 9.978224 2.162563 1.090689 7.707148 10.791726 10.703654 12.172043 12.093451 12.751230 4.311529 6.083305 2.497914 2.473256 0.000000 6.398442 6.385933 3.219418 2.500614 1.019656 4.810177 4.794067 3.915620 6.114687 4.854575 7.241823 2.084328 6.194681 7.258869 2.128269 2.529025 3.369349 3.920090 4.505035 4.704186 4.106413 2.219589 8.232491 6.576698 8.269894 0.000000 4.843024 8.617219 4.846130 4.775720 2.639079 6.975403 7.089952 6.189338 8.415782 7.047167 9.531899 2.181764 8.332161 9.478871 4.064365 1.087382 3.437599 2.147792 3.899335 3.391482 6.185721 4.495801 10.531024 8.571707 10.456196 2.301192 0.000000 4.857072 6.520982 2.071504 4.119852 2.755323 4.842251 6.406344 4.953393 7.229411 7.205129 8.610959 2.182569 8.577974 9.198230 2.696264 3.446445 1.097646 3.914177 2.159534 3.405444 6.915849 4.792046 9.323122 9.300237 10.288802 3.756784 4.351997 0.000000 2.844744 10.575862 6.313596 6.923866 4.581468 8.859870 9.362662 8.294632 10.619503 9.455699 11.816863 3.420410 10.770125 11.870094 5.900060 2.161304 3.907173 1.090701 3.426807 2.164918 8.636939 6.828833 12.772505 11.044196 12.872311 4.612457 2.478813 5.004795 0.000000 2.848948 8.964249 4.557331 6.491917 4.645794 7.312090 8.861651 7.425292 9.715026 9.575453 11.095301 3.413718 10.962971 11.651843 5.060033 3.903664 2.159542 3.427799 1.091745 2.166461 9.172420 7.026502 11.806259 11.617951 12.741077 5.478276 4.991002 2.485842 4.323784 0.000000 1.0708026 0.0882732 0.0815505 -14.02082 -10.04991 -9.99678 -9.96359 -9.95462 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22406 0.97423 1.01008 1.08562 0.92460 1.78358 1.80316 1.80241 0.22825 0.22695 0.22767 0.68660 0.93250 0.91580 0.53326 0.94667 0.96861 0.74111 1.22723 0.97907 1.00582 1.11002 0.82950 1.78781 1.79777 1.80934 0.21219 0.21016 0.20871 0.57107 0.70263 0.84506 0.22349 0.42902 0.85467 1.13244 0.85922 0.97527 0.83064 1.29977 1.07106 1.04912 0.39403 0.19214 0.37126 1.15911 0.83119 0.81763 0.74772 0.94873 0.97268 1.20240 0.15921 0.15664 0.50220 1.15911 0.83118 0.81623 0.76114 0.95673 0.96631 1.19735 0.17744 0.15702 0.50713 1.16002 0.82997 0.89802 0.91506 0.92562 1.01087 0.91028 0.19464 0.18646 0.33550 1.17428 0.81382 0.74872 0.44789 0.88447 0.92693 0.82434 -0.09517 -0.24652 0.21983 1.17433 0.81406 0.77142 0.23124 0.86325 0.87180 0.83554 0.00824 0.01307 0.18720 1.17429 0.81379 0.74034 0.70685 0.95876 0.87183 0.81139 0.01569 0.01550 0.28273 1.17434 0.81402 0.75204 0.52067 0.93838 0.92206 0.77367 0.13015 0.05338 0.24776 1.17433 0.81409 0.75128 0.52464 0.92628 0.93627 0.77455 0.07176 0.06244 0.21851 1.17438 0.81409 0.76674 0.29069 0.80658 0.95660 0.81412 -0.10338 -0.22592 0.19820 1.17437 0.81413 0.75438 0.51459 0.91226 0.94484 0.76638 -0.02498 0.15397 0.24107 1.17440 0.81414 0.75843 0.51030 0.94458 0.91668 0.75302 0.13789 -0.02494 0.23733 1.17442 0.81433 0.79069 0.11911 0.84698 0.87061 0.79819 0.11487 0.04753 0.13932 1.17431 0.81410 0.74767 0.53525 0.92180 0.92176 0.80139 0.12011 0.14999 0.26386 1.17432 0.81408 0.75193 0.54474 0.93936 0.93409 0.76778 0.02246 0.12363 0.23008 1.17435 0.81408 0.75334 0.49704 0.93002 0.92404 0.77693 0.04178 0.04557 0.22547 1.17436 0.81403 0.75219 0.52708 0.92467 0.93616 0.76770 -0.01023 0.09828 0.22871 1.17435 0.81400 0.75271 0.60590 0.79404 0.96026 0.85126 -0.05779 0.02012 0.25618 0.52157 0.26845 0.49788 0.20285 0.51606 0.23094 0.51760 0.24730 0.51680 0.24427 0.50026 0.21226 0.51942 0.25253 0.50083 0.18728 0.51398 0.23332 0.51295 0.23154 4.3234 -6.4292 -0.0071 7.7477 -124.1143 -120.5297 -135.4943 -1.6278 0.0018 -0.0124 2.5984 6.1831 -8.7815 -1.6278 0.0018 -0.0124 371.7745 -81.1808 -0.0429 12.6761 -32.6404 0.0097 21.2072 -8.8634 -0.0478 0.0845 -14365.2790 -1295.3359 -146.4969 -117.3930 0.1109 -181.3580 -0.1664 0.1186 -0.1053 -2383.9487 -2603.2943 -272.0525 -0.2264 -0.0196 -39.0661 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 0 293.6872999999998 AuxInfo=1/0/N:13,14,10,11,18,19,16,17,20,12,7,9,8,15,1,5,4,6,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1/rA:30ClSO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s10;s11s13;s3s4s5;s12;s12;s16;s17;s1s18s19;s10;s4;s11;s13;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.663235 0.000000 7.016384 4.660886 0.000000 8.331951 3.960456 2.364428 0.000000 6.062472 6.114353 2.361195 2.331279 0.000000 9.834205 1.831538 2.846945 2.411400 4.358433 0.000000 10.810939 2.653753 4.434416 2.479773 4.780702 2.421736 0.000000 9.580341 2.585232 2.977695 1.407249 3.693390 1.343729 1.471433 0.000000 11.967818 1.807396 5.250456 3.696479 6.027427 2.630816 1.426203 2.388325 0.000000 11.113875 4.012116 5.343196 3.062478 5.073878 3.780469 1.419423 2.617044 2.455321 0.000000 13.263576 2.906519 6.645142 4.937206 7.253801 4.035020 2.476923 3.726769 1.411575 2.859718 0.000000 4.641566 7.313037 2.986307 3.709796 1.422871 5.501279 6.181387 5.018451 7.387760 6.493048 8.646722 0.000000 12.485780 4.600379 6.704277 4.460793 6.465279 4.848177 2.441322 3.855977 2.809482 1.406807 2.463944 7.880053 0.000000 13.488207 4.163749 7.258477 5.228616 7.425988 4.946872 2.827097 4.283708 2.422387 2.456215 1.409994 8.848179 1.422662 0.000000 7.048728 4.782192 1.254123 1.419312 1.409522 2.986919 3.835872 2.532167 4.920405 4.477019 6.239088 2.536857 5.878329 6.627552 0.000000 4.105484 8.535787 4.386884 4.726554 2.427047 6.759874 7.111033 6.111461 8.413384 7.178695 9.585845 1.421850 8.506418 9.613013 3.774675 0.000000 4.119027 7.546167 2.898502 4.444909 2.504797 5.719213 6.894211 5.564253 7.944937 7.437273 9.287667 1.421348 8.843467 9.673348 3.058787 2.455276 0.000000 2.795388 9.770303 5.386010 6.061417 3.732293 7.962366 8.482468 7.421670 9.757724 8.585903 10.959353 2.461717 9.915336 11.016572 4.988788 1.408937 2.842594 0.000000 2.800785 8.917511 4.256799 5.840969 3.776357 7.098000 8.299807 6.975562 9.355653 8.801531 10.698757 2.449380 10.204756 11.068458 4.466525 2.819314 1.411314 2.454301 0.000000 1.825354 9.921196 5.313995 6.510982 4.237366 8.089667 8.988869 7.775172 10.160081 9.294162 11.445611 2.816212 10.670749 11.663298 5.247565 2.424791 2.439151 1.407960 1.407010 0.000000 10.401296 4.851426 5.214169 2.849837 4.470683 4.251018 2.201117 2.938403 3.462409 1.097919 3.957390 5.852994 2.164799 3.444309 4.166969 6.374472 6.937123 7.781575 8.246654 8.600635 0.000000 8.485286 4.613845 3.248759 1.021030 2.444293 3.280968 2.567155 2.052524 3.957905 2.631639 5.011188 3.861612 4.021076 5.019701 2.105024 4.608767 4.859045 6.005132 6.195904 6.663958 2.096993 0.000000 14.155583 3.142614 7.382959 5.871067 8.201584 4.626547 3.471435 4.575494 2.187894 3.954043 1.094333 9.571713 3.457180 2.180703 7.107639 10.568883 10.123813 11.926388 11.533341 12.347863 5.051667 6.034693 0.000000 12.862857 5.693790 7.492549 5.168126 6.955639 5.856805 3.435073 4.773110 3.904131 2.170508 3.449280 8.337498 1.094719 2.182676 6.557623 8.802867 9.412104 10.201986 10.730898 11.071611 2.485656 4.555057 4.353563 0.000000 14.537073 5.068234 8.353342 6.310289 8.479050 6.001118 3.922193 5.377849 3.417554 3.442818 2.169956 9.901909 2.182427 1.095151 7.714529 10.621421 10.754784 12.028720 12.146087 12.713651 4.338278 6.054345 2.506153 2.505617 0.000000 6.512669 6.397535 3.245612 2.440152 1.022127 4.763633 4.659019 3.842172 6.014840 4.661748 7.118482 2.067782 5.998890 7.096684 2.097138 2.517369 3.375717 3.924163 4.517155 4.719575 3.889566 2.110789 8.130375 6.352706 8.104564 0.000000 4.960601 8.644884 4.905384 4.706092 2.641826 6.950129 6.918779 6.112851 8.290312 6.772265 9.358480 2.190201 8.026975 9.228417 4.049950 1.097708 3.453096 2.165214 3.916990 3.416681 5.863619 4.353044 10.387737 8.201606 10.187589 2.281368 0.000000 4.980306 6.811139 2.182049 4.181069 2.756374 5.017331 6.509569 5.092981 7.417379 7.242629 8.801491 2.178701 8.641758 9.332326 2.766579 3.443450 1.091004 3.933586 2.179522 3.431882 6.896626 4.802748 9.561818 9.317888 10.425829 3.756523 4.355108 0.000000 2.927172 10.706693 6.423369 6.900802 4.604890 8.919156 9.258290 8.289352 10.579777 9.229118 11.726704 3.454089 10.509138 11.681327 5.932560 2.178618 3.936035 1.093450 3.444641 2.178888 8.349248 6.723481 12.724788 10.697729 12.659558 4.612747 2.496254 5.027032 0.000000 2.931111 9.300587 4.692419 6.559608 4.671274 7.521280 8.964721 7.576753 9.920415 9.586145 11.297129 3.440835 10.992929 11.772261 5.147056 3.913106 2.173094 3.442981 1.093806 2.174998 9.109279 7.027086 12.070867 11.581791 12.860864 5.492982 5.010764 2.510432 4.344951 0.000000 1.0035368 0.0868098 0.0798983 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= 212 213 213 213 213 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 11026 NPrTT= 55726 LenC2= 8688 LenP2D= 27464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.57D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1635.49466046115 -1635.33168911621 0.162971344943 -1635.74429264298 -0.412603526775 -1635.75035012087 -0.006057477889 -1635.86093632415 -0.110586203276 -1635.90170810615 -0.040771782005 -1635.90513421993 -0.003426113777 -1635.90580851430 -0.000674294370 -1635.90589985656 -0.000091342260 -1635.90590721600 -0.000007359437 -1635.90605612570 -0.000148909706 -1635.90605578861 0.000000337092 -1635.90605638068 -0.000000592069 -1635.90605656561 -0.000000184931 -1635.90605665079 -0.000000085182 -1635.90605665434 -0.000000003545 -1635.90605665458 -0.000000000247 -1635.90605665461 -0.000000000027 -1635.90605665461 0.000000000004 -1635.90605665 19 1.630748262855e+03 -6.981119270805e+03 2.149285380892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70097361e+00 -2.52943559e+00 -2.78922401e-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 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.047473231 0.006200946 0.000008078 0.018895749 0.039297990 0.000024098 -0.008292045 0.067507651 0.000118375 0.000067426 0.012063744 0.000013010 0.001764293 0.009571152 0.000021675 -0.028031976 0.009109493 -0.000007423 -0.017734515 0.006347546 -0.000002040 0.004251972 -0.029521740 -0.000002261 0.001061355 -0.009547612 -0.000005903 -0.004299848 -0.003745945 -0.000008064 0.008570394 0.005138370 0.000002823 0.018572952 -0.009051813 -0.000003515 0.002540700 -0.011998269 -0.000007286 0.009969987 -0.004762092 0.000003042 0.010607050 -0.076386737 -0.000134000 0.002774776 0.001670224 -0.000006934 0.008427502 0.014819511 -0.000029731 -0.002790471 -0.007503793 0.000007382 -0.003219126 0.003074934 0.000002614 0.023251119 -0.001530934 -0.000006758 -0.003724144 -0.005822447 0.000000355 -0.001401171 -0.000299666 -0.000001493 0.003279110 0.002149078 0.000001338 0.000539574 -0.003729872 -0.000000508 0.003016943 -0.000683913 -0.000000868 0.001609635 -0.000760511 -0.000001271 0.003160581 -0.005512339 0.000006010 -0.002643494 -0.005800246 0.000008955 -0.001882659 -0.001432444 0.000002751 -0.000868439 0.001139732 -0.000002452 0.076386737 0.014588177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1635.92206351467 -1635.92210945160 -0.000045936935 -1635.92210910384 0.000000347763 -1635.92210968392 -0.000000580085 -1635.92210972728 -0.000000043357 -1635.92210974988 -0.000000022597 -1635.92210975068 -0.000000000806 -1635.92210975082 -0.000000000137 -1635.92210975087 -0.000000000049 -1635.92210975 9 1.629802504638e+03 -6.940001930536e+03 2.129198554367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701002 -88.133313 -18.751278 -14.066839 -14.061314 -14.030450 -10.053798 -10.001325 -9.972148 -9.966254 -9.960566 -9.948990 -9.944000 -9.937690 -9.935127 -9.933448 -9.928585 -9.927876 -9.922848 -9.914734 -9.180012 -7.733319 -7.005764 -6.992013 -6.991752 -5.756659 -5.751388 -5.743037 -0.986065 -0.909555 -0.886561 -0.851452 -0.808303 -0.801961 -0.760676 -0.726296 -0.714242 -0.696788 -0.687718 -0.665136 -0.615777 -0.592693 -0.582782 -0.567658 -0.547976 -0.537264 -0.525621 -0.506148 -0.487800 -0.448434 -0.438990 -0.435431 -0.423160 -0.422938 -0.415877 -0.413857 -0.404306 -0.394214 -0.387740 -0.371026 -0.359486 -0.358820 -0.344958 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0.743300 0.775571 0.776800 0.778269 0.799816 0.814124 0.853582 0.874339 0.880598 0.899069 0.921942 0.930057 0.940288 0.957594 0.964334 0.976054 0.989166 1.022560 1.038392 1.054785 1.074001 1.093309 1.112153 1.133590 1.148886 1.159384 1.178981 1.215467 1.244837 1.279833 1.311074 1.355717 1.399923 1.430319 1.439191 1.491797 1.702207 5.070890 5.112176 5.167496 5.876805 5.908145 5.911563 7.409375 8.808927 22.243861 22.299007 22.396213 22.491925 22.512760 22.542352 22.557674 22.578698 22.610416 22.651102 22.664927 22.678526 22.756807 22.758689 31.437451 31.482135 31.525711 41.537837 191.662794 217.710606 137.016903 121.096014 29.116852 22.044881 22.044999 22.047131 15.959594 15.955280 15.957314 15.956609 15.952882 15.952540 15.955071 15.955225 15.956327 15.955968 15.954759 15.955164 15.954771 15.954505 21.398099 18.394103 20.479107 20.497578 20.497516 17.455342 17.460990 17.474200 2.330833 2.049354 2.049278 1.938409 1.921969 1.612618 2.286751 1.884783 1.717495 1.619126 1.927951 2.143448 1.953723 1.541907 1.466042 1.560298 1.695408 1.722832 1.599669 1.284499 1.372496 1.532752 1.729195 1.445369 1.262223 1.457915 1.573272 1.346314 1.459014 1.278130 1.119231 2.288455 1.744215 1.107480 1.797493 1.607807 1.248287 1.402472 1.846466 1.556926 1.541552 2.380150 1.955145 2.028753 1.499385 1.166462 1.402913 2.440139 1.814712 1.790413 1.688670 1.548386 2.348386 1.451073 1.685396 1.888417 2.568956 1.471944 2.147865 2.434064 1.453143 1.777742 1.842961 1.817439 1.269327 1.624403 1.632559 1.457721 1.566988 1.388418 1.355797 1.536487 1.548089 1.543015 1.526512 1.233516 1.228700 1.565729 1.326811 1.382413 1.198329 1.743898 1.260141 1.575829 1.980930 1.281525 2.428479 1.383469 1.457358 1.325132 1.608096 1.387066 1.423157 1.359841 1.935625 1.798974 1.443494 1.832774 1.770190 2.015951 1.654019 1.489621 2.243018 1.587834 1.775897 2.021025 1.954681 1.516819 2.002837 1.502184 2.127254 2.483763 2.374305 2.256985 2.227746 1.536622 2.301593 2.442438 1.618982 1.558209 2.430773 2.304938 2.827291 2.624916 2.929149 1.991555 2.355568 2.104422 2.500212 2.272777 3.083417 2.676648 2.832543 2.667039 2.101082 2.186622 2.355809 2.613715 3.209189 2.490120 2.635659 2.510265 2.393285 2.636536 2.501303 2.893290 2.651064 3.044689 2.763977 2.857122 2.903094 2.679108 2.807320 2.685204 2.863552 3.024324 2.859653 2.944357 2.952022 2.877311 2.976393 2.874210 2.944952 2.722358 3.007531 3.187698 2.663047 3.011249 3.038199 2.647767 2.699617 3.165460 2.787300 3.492215 2.952295 3.777635 2.938518 3.353925 4.049096 4.992693 13.833441 13.881665 13.857326 16.519478 16.515662 16.580160 29.764870 34.860192 57.410207 57.408534 57.394281 57.410051 57.408018 57.404079 57.407622 57.403924 57.392790 57.397626 57.393758 57.396230 57.382851 57.382595 80.071509 80.070311 80.068407 105.846361 495.257905 561.919566 1.629802504638D+03 PT2040.200S 2017-10-18T03:31:26.000+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 Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.017849 0.455304 -0.174934 -0.497512 -0.529635 -0.366437 0.301407 0.229846 -0.391168 -0.326472 -0.254137 0.507883 -0.251009 -0.221833 0.283961 -0.450244 -0.302488 -0.182623 -0.212950 -0.171031 0.209977 0.299273 0.253005 0.235100 0.238931 0.287478 0.228049 0.311891 0.252704 0.255514 0.00000 -14.03045 -10.05380 -10.00133 -9.97215 -9.96625 -9.96057 -9.94899 -9.94400 -9.93769 -9.93513 -9.93345 -9.92859 -9.92788 -9.92285 -9.91473 -9.18001 -7.73332 -7.00576 -6.99201 -6.99175 -5.75666 -5.75139 -5.74304 -0.98607 -0.90955 -0.88656 -0.85145 -0.80830 -0.80196 -0.76068 -0.72630 -0.71424 -0.69679 -0.68772 -0.66514 -0.61578 -0.59269 -0.58278 -0.56766 -0.54798 -0.53726 -0.52562 -0.50615 -0.48780 -0.44843 -0.43899 -0.43543 -0.42316 -0.42294 -0.41588 -0.41386 -0.40431 -0.39421 -0.38774 -0.37103 -0.35949 -0.35882 -0.34496 -0.34277 -0.33384 -0.32739 -0.31828 -0.31050 -0.29087 -0.26768 -0.26296 -0.25674 -0.25601 -0.24334 -0.24227 -0.22033 -0.21121 -0.19807 -0.08975 -0.06089 -0.05526 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1.43919 1.49180 1.70221 5.07089 5.11218 5.16750 5.87680 5.90814 5.91156 7.40937 8.80893 22.24386 22.29901 22.39621 22.49193 22.51276 22.54235 22.55767 22.57870 22.61042 22.65110 22.66493 22.67853 22.75681 22.75869 31.43745 31.48214 31.52571 41.53784 191.66279 217.71061 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70100 -88.13331 -18.75128 -14.06684 -14.06131 -14.03045 -10.05380 -10.00133 -9.97215 -9.96625 -9.96057 -9.94899 -9.94400 -9.93769 -9.93513 -9.93345 -9.92859 -9.92788 -9.92285 -9.91473 -9.18001 -7.73332 -7.00576 -6.99201 -6.99175 -5.75666 -5.75139 -5.74304 -0.98607 -0.90955 -0.88656 -0.85145 -0.80830 -0.80196 -0.76068 -0.72630 -0.71424 -0.69679 -0.68772 -0.66514 -0.61578 -0.59269 -0.58278 -0.56766 -0.54798 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97455 1.01043 1.08724 0.92832 1.78182 1.80320 1.80256 0.22893 0.22728 0.22793 0.65696 0.92892 0.91433 0.56785 0.97005 0.98448 0.74115 1.22718 0.97985 1.00557 1.11255 0.85553 1.78751 1.79554 1.80955 0.21244 0.21088 0.20906 0.56140 0.66818 0.84230 0.28755 0.44180 0.88188 1.13253 0.85915 0.97823 0.85403 1.29861 1.03212 1.04901 0.40985 0.21105 0.38493 1.15909 0.83119 0.81889 0.73984 0.95490 0.97689 1.20039 0.15066 0.15702 0.49549 1.15909 0.83118 0.81737 0.75249 0.96332 0.96912 1.19640 0.17162 0.15046 0.49931 1.16026 0.82974 0.91590 0.94019 0.85618 0.99862 0.90392 0.20546 0.18989 0.33224 1.17430 0.81385 0.74907 0.44772 0.88451 0.91885 0.82320 -0.11494 -0.25450 0.22166 1.17436 0.81404 0.77395 0.23257 0.85953 0.87577 0.82921 0.00892 0.00456 0.19461 1.17439 0.81382 0.73775 0.73130 0.94565 0.84723 0.79760 0.02200 0.01930 0.27858 1.17437 0.81405 0.75086 0.53845 0.93136 0.91091 0.77203 0.13158 0.03899 0.25378 1.17437 0.81411 0.75204 0.53964 0.92348 0.92477 0.76924 0.08844 0.04358 0.22497 1.17439 0.81413 0.76659 0.29413 0.80457 0.95505 0.81082 -0.10590 -0.21834 0.19822 1.17440 0.81415 0.75425 0.52692 0.90404 0.94117 0.76197 -0.02354 0.15255 0.24296 1.17443 0.81416 0.75861 0.52223 0.93871 0.91023 0.74792 0.12516 -0.01124 0.24018 1.17445 0.81437 0.79071 0.12434 0.83944 0.86384 0.79442 0.13434 0.03955 0.14731 1.17433 0.81412 0.74687 0.54854 0.91497 0.91314 0.80078 0.12765 0.13351 0.26800 1.17435 0.81410 0.75293 0.55121 0.92323 0.93594 0.76625 0.02930 0.13793 0.23261 1.17438 0.81411 0.75435 0.51162 0.91802 0.92677 0.77159 0.02439 0.06190 0.22813 1.17439 0.81406 0.75361 0.53658 0.91770 0.93357 0.76292 -0.00390 0.07903 0.23213 1.17448 0.81402 0.74849 0.64545 0.74678 0.95068 0.84065 -0.04369 -0.01086 0.25446 0.51740 0.28214 0.49930 0.20356 0.51325 0.23667 0.51484 0.25160 0.51441 0.24832 0.50040 0.21055 0.51511 0.26493 0.50376 0.18374 0.51171 0.23368 0.51102 0.23316 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 Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.062706 0.370093 -0.209518 -0.484374 -0.510372 -0.332398 0.336285 0.232494 -0.367640 -0.316379 -0.254648 0.506340 -0.248867 -0.220404 0.277232 -0.441917 -0.317854 -0.185250 -0.200103 -0.120461 0.200456 0.297140 0.250085 0.233560 0.237267 0.289047 0.219960 0.312504 0.254615 0.255813 0.00000 1.80959316e+00 -2.71184145e+00 -2.21671662e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5995 -6.8928 -0.0006 8.2865 -127.1307 -122.7962 -136.3573 -4.0096 0.0213 0.0191 1.6307 5.9652 -7.5959 -4.0096 0.0213 0.0191 405.3478 -87.5156 0.1580 10.7959 -30.2385 0.0511 19.9381 -9.5791 0.0789 -0.1232 -14772.3685 -1396.2280 -148.3061 -316.0270 2.0443 -284.0334 0.5578 1.4367 0.5378 -2431.9879 -2653.2195 -290.0217 0.2166 0.6725 -72.8835 0 -1635.9221098 9.034E-9 5.054E-5 1.2123978,4.4349812,-5.647379,-2.9810253,0.0158208,0.0141658 C01 [X(C14H10Cl1N3O1S1)] 1.8095932 -2.7118414 -0.0002217 @ 0.000021337 0.000000358 -0.000000105 -0.000022300 0.000018515 0.000000891 0.000010881 0.000084693 -0.000007837 0.000154656 0.000111441 -0.000008402 -0.000120724 0.000035271 -0.000003660 -0.000073014 0.000016677 -0.000004949 0.000006401 -0.000036785 0.000001842 -0.000037431 -0.000071608 0.000001405 0.000012727 0.000041973 -0.000001209 0.000025545 0.000040383 -0.000000419 0.000031614 -0.000098835 0.000000232 0.000161603 -0.000056765 -0.000000721 -0.000011076 -0.000036235 -0.000000031 0.000005468 0.000047476 0.000000226 -0.000058561 -0.000116812 0.000024727 -0.000091627 0.000023326 -0.000000247 -0.000012208 0.000028909 0.000001425 0.000148588 0.000010468 0.000000303 0.000098937 -0.000065899 0.000000058 -0.000196362 0.000037030 0.000000302 -0.000012399 -0.000010465 0.000000764 -0.000022113 -0.000005491 0.000002188 0.000006022 0.000007432 0.000000019 0.000000583 -0.000001326 0.000000078 0.000006123 -0.000000418 -0.000000059 0.000017150 0.000005259 -0.000005537 -0.000000440 -0.000015159 -0.000000466 -0.000031148 0.000004548 -0.000000911 -0.000010222 -0.000019388 -0.000000113 -0.000008010 0.000021427 0.000000207 293.6872999999998 AuxInfo=1/0/N:13,14,10,11,18,19,16,17,20,12,7,9,8,15,1,5,4,6,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1/rA:30ClSO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s10;s11s13;s3s4s5;s12;s12;s16;s17;s1s18s19;s10;s4;s11;s13;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000190722 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6872999999998 0 1 AuxInfo=1/0/N:13,14,10,11,18,19,16,17,20,12,7,9,8,15,1,5,4,6,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1/rA:30ClSO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s10;s11s13;s3s4s5;s12;s12;s16;s17;s1s18s19;s10;s4;s11;s13;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31060.inp" -scrdir="/scratch/" chk=000190722-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 000190722 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 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000056 0.011153 0.003252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.418492e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.0787638245 236 544 236 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6872999999998 AuxInfo=1/0/N:13,14,10,11,18,19,16,17,20,12,7,9,8,15,1,5,4,6,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1/rA:30ClSO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s10;s11s13;s3s4s5;s12;s12;s16;s17;s1s18s19;s10;s4;s11;s13;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.663235 0.000000 7.016383 4.660887 0.000000 8.331950 3.960456 2.364428 0.000000 6.062472 6.114353 2.361195 2.331278 0.000000 9.834204 1.831538 2.846945 2.411400 4.358433 0.000000 10.810938 2.653753 4.434416 2.479773 4.780701 2.421735 0.000000 9.580341 2.585232 2.977695 1.407249 3.693390 1.343729 1.471432 0.000000 11.967818 1.807396 5.250456 3.696479 6.027427 2.630816 1.426203 2.388325 0.000000 11.113874 4.012116 5.343196 3.062478 5.073878 3.780468 1.419423 2.617043 2.455321 0.000000 13.263576 2.906519 6.645142 4.937207 7.253802 4.035020 2.476924 3.726769 1.411575 2.859719 0.000000 4.641565 7.313037 2.986307 3.709796 1.422871 5.501278 6.181386 5.018451 7.387760 6.493047 8.646722 0.000000 12.485780 4.600379 6.704277 4.460793 6.465279 4.848177 2.441322 3.855976 2.809482 1.406808 2.463944 7.880053 0.000000 13.488206 4.163749 7.258476 5.228616 7.425987 4.946871 2.827097 4.283707 2.422387 2.456215 1.409995 8.848179 1.422662 0.000000 7.048727 4.782192 1.254123 1.419312 1.409522 2.986918 3.835872 2.532167 4.920405 4.477019 6.239088 2.536857 5.878329 6.627552 0.000000 4.105484 8.535788 4.386884 4.726554 2.427047 6.759874 7.111033 6.111461 8.413384 7.178695 9.585846 1.421850 8.506418 9.613012 3.774675 0.000000 4.119026 7.546167 2.898502 4.444909 2.504797 5.719212 6.894211 5.564253 7.944937 7.437273 9.287668 1.421348 8.843467 9.673348 3.058787 2.455276 0.000000 2.795387 9.770303 5.386009 6.061416 3.732292 7.962365 8.482468 7.421669 9.757724 8.585902 10.959353 2.461716 9.915337 11.016571 4.988788 1.408937 2.842594 0.000000 2.800785 8.917510 4.256798 5.840969 3.776357 7.097999 8.299806 6.975562 9.355653 8.801530 10.698757 2.449380 10.204756 11.068457 4.466524 2.819314 1.411313 2.454301 0.000000 1.825353 9.921196 5.313995 6.510982 4.237367 8.089666 8.988869 7.775172 10.160082 9.294162 11.445612 2.816213 10.670750 11.663298 5.247565 2.424792 2.439151 1.407961 1.407010 0.000000 10.401296 4.851426 5.214169 2.849837 4.470683 4.251017 2.201117 2.938402 3.462409 1.097919 3.957390 5.852994 2.164799 3.444308 4.166969 6.374473 6.937123 7.781575 8.246654 8.600636 0.000000 8.485286 4.613846 3.248759 1.021030 2.444294 3.280967 2.567155 2.052523 3.957905 2.631638 5.011188 3.861613 4.021075 5.019700 2.105024 4.608768 4.859045 6.005132 6.195904 6.663959 2.096993 0.000000 14.155582 3.142614 7.382959 5.871067 8.201584 4.626547 3.471436 4.575494 2.187894 3.954043 1.094332 9.571713 3.457179 2.180703 7.107639 10.568883 10.123814 11.926388 11.533341 12.347863 5.051667 6.034693 0.000000 12.862857 5.693790 7.492549 5.168126 6.955639 5.856805 3.435073 4.773109 3.904131 2.170508 3.449280 8.337498 1.094720 2.182675 6.557623 8.802868 9.412105 10.201987 10.730898 11.071612 2.485656 4.555057 4.353563 0.000000 14.537073 5.068234 8.353343 6.310290 8.479050 6.001119 3.922194 5.377849 3.417554 3.442819 2.169957 9.901909 2.182427 1.095152 7.714529 10.621421 10.754784 12.028721 12.146087 12.713652 4.338278 6.054345 2.506152 2.505616 0.000000 6.512669 6.397535 3.245612 2.440152 1.022127 4.763633 4.659019 3.842172 6.014840 4.661747 7.118483 2.067783 5.998890 7.096683 2.097139 2.517369 3.375717 3.924163 4.517155 4.719576 3.889566 2.110789 8.130375 6.352706 8.104564 0.000000 4.960600 8.644884 4.905384 4.706092 2.641826 6.950129 6.918778 6.112851 8.290313 6.772265 9.358480 2.190201 8.026976 9.228417 4.049950 1.097707 3.453096 2.165214 3.916990 3.416681 5.863620 4.353044 10.387737 8.201607 10.187590 2.281368 0.000000 4.980306 6.811139 2.182049 4.181069 2.756375 5.017331 6.509569 5.092981 7.417379 7.242629 8.801491 2.178702 8.641759 9.332326 2.766579 3.443450 1.091004 3.933586 2.179522 3.431882 6.896627 4.802749 9.561818 9.317888 10.425830 3.756524 4.355108 0.000000 2.927172 10.706693 6.423369 6.900802 4.604890 8.919155 9.258290 8.289351 10.579777 9.229118 11.726705 3.454089 10.509138 11.681327 5.932560 2.178618 3.936035 1.093450 3.444641 2.178888 8.349249 6.723481 12.724788 10.697729 12.659558 4.612747 2.496254 5.027032 0.000000 2.931111 9.300587 4.692419 6.559608 4.671274 7.521279 8.964720 7.576752 9.920414 9.586145 11.297129 3.440835 10.992929 11.772260 5.147056 3.913106 2.173094 3.442981 1.093806 2.174998 9.109279 7.027086 12.070867 11.581791 12.860864 5.492983 5.010764 2.510431 4.344951 0.000000 C14H10ClN3OS 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 0 293.6872999999998 AuxInfo=1/0/N:13,14,10,11,18,19,16,17,20,12,7,9,8,15,1,5,4,6,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1/rA:30ClSO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;;s4s6s7;s2s7;s7;s9;s5;s10;s11s13;s3s4s5;s12;s12;s16;s17;s1s18s19;s10;s4;s11;s13;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0035368 0.0868098 0.0798983 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= 11026 NPrTT= 55726 LenC2= 8688 LenP2D= 27464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.57D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1635.52546761437 -1635.03771068061 0.487756933764 -1635.64713407153 -0.609423390920 -1635.83642797272 -0.189293901191 -1635.88750397150 -0.051075998783 -1635.91769387538 -0.030189903883 -1635.92100951016 -0.003315634778 -1635.92173870228 -0.000729192122 -1635.92184331893 -0.000104616641 -1635.92186436165 -0.000021042725 -1635.92211302956 -0.000248667911 -1635.92211095628 0.000002073280 -1635.92211377763 -0.000002821346 -1635.92211373119 0.000000046432 -1635.92211387490 -0.000000143707 -1635.92211388650 -0.000000011597 -1635.92211388753 -0.000000001028 -1635.92211388759 -0.000000000058 -1635.92211388762 -0.000000000038 -1635.92211389 19 1.629802456109e+03 -6.940001890897e+03 2.129198557076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727715. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 7.38D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 2.22D+02 3.42D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 1.92D+00 1.60D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 2.38D-03 8.89D-03. 84 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 6.69D-07 8.24D-05. 24 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 6.89D-11 9.19D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 6.60D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 470 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.466 -5.307 212.522 -0.006 -0.043 74.623 596.091 -0.662 521.753 -0.005 -0.127 109.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1965.200S 2017-10-18T03:39:45.000+02:00 -100.70101 -88.13331 -18.75128 -14.06684 -14.06131 -14.03045 -10.05380 -10.00132 -9.97215 -9.96625 -9.96057 -9.94899 -9.94400 -9.93769 -9.93513 -9.93345 -9.92858 -9.92788 -9.92285 -9.91473 -9.18002 -7.73331 -7.00577 -6.99202 -6.99176 -5.75665 -5.75138 -5.74303 -0.98607 -0.90955 -0.88656 -0.85145 -0.80830 -0.80197 -0.76068 -0.72630 -0.71424 -0.69679 -0.68772 -0.66514 -0.61578 -0.59269 -0.58278 -0.56766 -0.54798 -0.53726 -0.52562 -0.50615 -0.48780 -0.44843 -0.43899 -0.43543 -0.42316 -0.42294 -0.41587 -0.41386 -0.40431 -0.39421 -0.38774 -0.37103 -0.35949 -0.35882 -0.34496 -0.34277 -0.33384 -0.32739 -0.31829 -0.31050 -0.29087 -0.26768 -0.26296 -0.25674 -0.25601 -0.24334 -0.24226 -0.22033 -0.21121 -0.19807 -0.08974 -0.06089 -0.05526 -0.05463 -0.05309 -0.01796 -0.01441 0.00071 0.01747 0.02584 0.05697 0.08663 0.08719 0.09083 0.09636 0.10580 0.11457 0.12329 0.13407 0.13965 0.14919 0.15346 0.16747 0.17631 0.17822 0.19881 0.20898 0.22091 0.22409 0.23187 0.23441 0.24517 0.25323 0.26087 0.26338 0.27249 0.27851 0.29195 0.29685 0.29891 0.30248 0.31491 0.31766 0.32011 0.33478 0.33581 0.34371 0.34560 0.35239 0.35937 0.36637 0.36699 0.36971 0.37199 0.37872 0.38289 0.38756 0.38771 0.39349 0.40617 0.40649 0.41591 0.42147 0.42803 0.44002 0.44165 0.45283 0.46298 0.47583 0.47811 0.48577 0.50031 0.51076 0.51875 0.53056 0.53269 0.54709 0.58132 0.58825 0.59147 0.59297 0.60270 0.61027 0.62162 0.62575 0.62962 0.65593 0.67561 0.69003 0.69302 0.69921 0.70627 0.72579 0.74330 0.77557 0.77677 0.77827 0.79981 0.81411 0.85358 0.87433 0.88059 0.89906 0.92194 0.93006 0.94029 0.95760 0.96435 0.97606 0.98917 1.02257 1.03839 1.05479 1.07400 1.09330 1.11215 1.13360 1.14888 1.15938 1.17898 1.21547 1.24484 1.27983 1.31108 1.35571 1.39991 1.43032 1.43919 1.49179 1.70221 5.07090 5.11219 5.16751 5.87679 5.90815 5.91156 7.40938 8.80891 22.24386 22.29901 22.39621 22.49193 22.51276 22.54235 22.55767 22.57870 22.61042 22.65110 22.66493 22.67853 22.75681 22.75869 31.43745 31.48214 31.52571 41.53784 191.66280 217.71060 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 Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.062744 0.370070 -0.209494 -0.484388 -0.510379 -0.332473 0.336275 0.232645 -0.367626 -0.316411 -0.254640 0.506345 -0.248874 -0.220402 0.277170 -0.441955 -0.317811 -0.185256 -0.200098 -0.120437 0.200466 0.297144 0.250088 0.233563 0.237268 0.289050 0.219961 0.312510 0.254617 0.255813 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 Cl S O N N N C C C C C C C C C C C C C C -0.062744 0.370070 -0.209494 -0.187244 -0.221329 -0.332473 0.336275 0.232645 -0.367626 -0.115945 -0.004551 0.506345 -0.015311 0.016866 0.277170 -0.221994 -0.005301 0.069361 0.055716 -0.120437 0.00000 -1.70691989e+00 2.77777041e+00 -1.65732159e-03 3.69465782e+02 -5.30666230e+00 2.12521765e+02 -5.69440442e-03 -4.28191191e-02 7.46228598e+01 -23.9919 -12.1636 -1.7741 -0.0014 -0.0008 0.0008 1.8197 22.8542 45.8420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.9548 22.8297 45.8363 52.6151 59.5671 126.3642 132.1844 137.6823 174.5836 191.5206 239.0400 267.0191 278.7225 310.6985 355.5195 368.2180 401.5484 410.1023 414.4631 419.4694 487.9777 488.8105 511.6558 523.0691 541.5385 590.9121 618.6617 633.7085 637.2432 683.5200 694.7073 698.6431 703.3778 728.3997 746.6165 768.8416 808.2161 812.6186 844.6475 849.2359 895.7716 931.5741 939.1392 971.9031 978.6544 985.7873 992.0612 1024.1160 1036.1551 1074.3026 1109.7659 1117.2925 1140.4085 1167.9559 1179.4284 1184.8044 1258.1519 1265.0472 1292.6892 1313.8761 1362.4469 1394.9894 1401.6735 1419.4439 1442.0999 1474.9853 1486.9157 1502.0903 1516.5128 1577.4819 1596.1690 1597.5664 1608.4680 1671.3900 3107.3730 3113.5534 3141.0114 3157.1391 3166.0410 3171.9618 3172.9752 3198.9902 3521.5109 3546.1343 4.8923 9.5336 8.5094 5.8983 5.8652 7.7986 5.3154 3.2478 12.2502 6.0754 8.3244 4.6091 10.2860 4.1657 5.7271 8.8806 9.8935 2.9772 2.1523 2.5052 9.1738 3.9487 2.6799 9.5783 8.9689 1.2234 7.7667 8.6947 4.8989 6.5858 7.9287 5.3924 5.2694 1.9931 7.1132 2.0968 1.4108 6.5792 1.4091 1.3844 6.7716 1.3581 1.3807 8.5610 1.3176 1.3307 4.2217 2.5868 5.3101 2.6547 2.7205 1.4579 1.5963 2.2012 1.1260 1.1131 1.8618 2.0193 1.3595 2.5882 4.9378 7.0461 4.4212 2.7285 2.4942 3.0636 3.2763 2.2982 2.0563 5.8483 5.5139 6.1643 6.2816 4.7471 1.0889 1.0904 1.0873 1.0937 1.0913 1.1002 1.0950 1.0951 1.0766 1.0758 0.0017 0.0029 0.0105 0.0096 0.0123 0.0734 0.0547 0.0363 0.2200 0.1313 0.2802 0.1936 0.4708 0.2369 0.4265 0.7094 0.9399 0.2950 0.2178 0.2597 1.2871 0.5559 0.4134 1.5440 1.5497 0.2517 1.7514 2.0572 1.1721 1.8128 2.2545 1.5508 1.5360 0.6231 2.3362 0.7303 0.5430 2.5597 0.5923 0.5883 3.2014 0.6944 0.7175 4.7645 0.7435 0.7619 2.4480 1.5985 3.3589 1.8052 1.9741 1.0723 1.2232 1.7691 0.9228 0.9206 1.7364 1.9040 1.3385 2.6324 5.4004 8.0786 5.1178 3.2390 3.0562 3.9269 4.2679 3.0551 2.7863 8.5745 8.2768 9.2694 9.5752 7.8132 6.1946 6.2280 6.3201 6.4231 6.4451 6.5219 6.4954 6.6027 7.8661 7.9704 1.2706 0.0606 0.1724 3.8139 3.2274 1.7528 0.6970 0.5446 0.9170 0.0050 0.1691 5.3597 5.9665 0.5167 0.9374 12.1449 36.5309 0.0033 4.3002 0.9579 0.0111 0.1397 50.5732 12.5068 9.8188 120.6009 15.3055 15.7862 19.1818 7.8393 3.0271 14.5694 5.2324 67.5458 11.7008 43.5705 42.8358 3.7080 61.6885 0.0014 0.5547 0.8480 0.6126 5.3864 3.0369 0.0809 33.0459 9.9835 6.4527 64.0830 15.9446 17.1635 38.6389 416.8742 34.6958 0.4075 9.9483 78.8447 38.4357 2.4078 207.5960 29.5082 9.1792 93.3741 134.9308 681.0167 270.2276 621.7984 67.1194 6.9998 36.5856 18.0093 22.3246 121.7276 20.6702 18.3194 4.0735 13.6481 2.3831 21.3432 2.9558 9.8106 4.8644 15.4716 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.39 0.00 0.00 0.41 0.00 0.00 -0.25 0.00 0.00 0.32 0.00 0.00 -0.34 0.00 0.00 0.25 0.00 0.00 0.16 0.00 0.00 -0.30 0.00 0.00 -0.24 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 -0.28 0.00 0.00 0.37 0.00 0.00 -0.01 0.00 0.00 0.28 0.00 0.00 -0.17 0.00 0.00 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