Gaussian 09 GINC-KIMIK2025 CBGUSER 000269522 EM64L-G09RevD.01 27-Feb-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 197.57679999999993 0 1 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28ClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22452.inp" -scrdir="/scratch/" chk=000269522.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 000269522 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 10 5 24 4 8 5 6 7 15 16 17 18 19 20 21 22 9 23 10 11 12 13 25 14 26 14 27 28 1.7277 1.4304 0.9865 1.4873 1.2901 1.5595 1.5351 1.5383 1.1042 1.1042 1.0953 1.0934 1.1015 1.0962 1.096 1.0953 1.4836 1.1039 1.4036 1.4049 1.3957 1.3974 1.0929 1.3983 1.09 1.3989 1.0896 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 9 12 12 13 25 25 14 26 26 14 27 27 13 28 28 109.5213 122.248 104.9397 110.3778 111.724 109.889 108.7735 110.9496 111.6243 108.8818 103.1758 111.2831 111.4536 110.1151 111.3426 112.5862 110.3695 107.8049 106.6187 107.8666 111.7281 111.3137 111.8409 107.4429 107.4866 106.7619 118.9725 126.3533 114.6733 120.7357 121.1643 118.0986 119.7015 118.238 122.0583 120.4829 119.1668 120.3483 118.8884 120.4571 120.6544 120.3274 119.7484 119.9237 120.1416 119.7471 120.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 23 23 8 8 11 11 8 8 10 10 1 1 9 9 9 9 25 25 10 10 26 26 11 11 27 27 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 14 14 14 14 4 15 16 5 6 7 9 23 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 1 12 1 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 56.416 -66.8308 176.2097 -173.145 68.5138 -55.4436 -179.6783 0.6721 -63.4975 58.3742 -178.2837 55.1736 177.0453 -59.6127 176.8124 -61.3158 62.0262 -178.7914 -57.5865 63.0042 65.9413 -172.8538 -52.2632 -54.3885 66.8165 -172.5929 -52.1448 -172.2677 68.3994 63.23 -56.8928 -176.2257 -175.7801 64.0971 -55.2358 145.1639 -35.2709 -35.1466 144.4185 -1.4355 179.1234 178.9863 -0.4548 -178.977 1.5316 0.5993 -178.8921 -179.4436 0.3984 0.0054 179.8473 -0.3034 179.9415 179.1821 -0.5731 0.3069 -179.8877 -179.5347 0.2707 -0.1606 -179.9653 179.5941 -0.2106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6184 LenP2D= 20423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.42D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00291 0.00358 0.00384 0.00685 0.01703 0.01865 0.02035 0.02074 0.02093 0.02107 0.02112 0.02117 0.02127 0.02172 0.03281 0.04255 0.04768 0.05184 0.05312 0.05512 0.05590 0.05662 0.05675 0.05992 0.08004 0.11521 0.13886 0.14535 0.15265 0.15693 0.15980 0.15999 0.16000 0.16011 0.16034 0.16049 0.16096 0.16155 0.16266 0.16794 0.17226 0.19021 0.21967 0.22628 0.22970 0.24214 0.24977 0.25754 0.26303 0.27903 0.28722 0.29181 0.32742 0.33205 0.33271 0.33438 0.33647 0.34101 0.34175 0.34201 0.34360 0.34484 0.34579 0.34722 0.34830 0.34866 0.34980 0.39314 0.41644 0.41915 0.43800 0.45210 0.45964 0.46245 0.48576 0.50893 0.70531 RFO step: Lambda=-2.34231420D-08. 1 2 0.00146578 0.00000087 0.00000053 0.00000005 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 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 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 3.46881 2.75545 1.89013 2.83096 2.46276 2.95597 2.93485 2.91857 2.10185 2.08641 2.08855 2.08765 2.08457 2.09007 2.08842 2.08894 2.79923 2.08703 2.68199 2.69309 2.66012 2.65715 2.06822 2.66906 2.06646 2.67706 2.06893 2.06935 1.81555 2.12606 1.81106 1.86194 2.01769 1.91444 1.91745 1.93571 1.93551 1.93733 1.86334 1.90018 1.92413 1.90306 1.91675 1.93354 1.92493 1.89494 1.89146 1.90142 1.94524 1.91112 1.95703 1.88402 1.89254 1.87101 2.12254 2.14513 2.01551 2.13538 2.10759 2.04021 2.10339 2.03931 2.14048 2.12099 2.04390 2.11829 2.07705 2.09552 2.11061 2.09339 2.09452 2.09528 2.09424 2.08520 2.10375 0.69726 -1.41740 2.79376 -2.49012 1.77163 -0.38960 -3.12456 0.01807 -0.83116 1.30523 -2.89106 1.15285 -2.99394 -0.90705 -2.99826 -0.86186 1.22503 3.11278 -1.07725 1.02934 1.16182 -3.02820 -0.92162 -0.95933 1.13383 -3.04277 -0.89977 -2.98308 1.22562 1.14191 -0.94140 -3.01589 -3.02189 1.17799 -0.89650 -3.10214 0.04247 0.03849 -3.10009 0.00329 -3.14089 -3.14121 -0.00221 3.14062 0.00221 0.00188 -3.13652 3.14012 -0.00065 0.00102 -3.13974 -0.00041 -3.14117 3.13785 -0.00291 0.00056 3.14142 3.14132 -0.00100 -0.00085 3.14148 3.13991 -0.00095 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00015 0.00003 -0.00016 0.00024 -0.00003 -0.00002 -0.00006 0.00007 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00010 -0.00007 0.00199 0.00208 0.00212 0.00012 0.00009 -0.00008 -0.00004 -0.00008 -0.00026 -0.00023 -0.00026 -0.00037 -0.00034 -0.00037 -0.00020 -0.00020 -0.00020 -0.00014 -0.00014 -0.00014 -0.00005 -0.00005 -0.00005 0.00018 0.00018 0.00024 0.00036 0.00036 0.00041 0.00027 0.00027 0.00032 0.00032 0.00034 0.00035 0.00037 0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00005 0.00002 0.00007 -0.00001 0.00000 0.00005 0.00006 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00009 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00009 0.00000 0.00006 0.00000 0.00006 -0.00002 -0.00002 0.00006 0.00005 -0.00005 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00005 0.00002 0.00002 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00037 -0.00039 -0.00040 0.00016 0.00014 0.00013 -0.00004 -0.00011 0.00018 0.00017 0.00015 0.00009 0.00008 0.00006 0.00021 0.00019 0.00017 0.00012 0.00013 0.00015 0.00017 0.00018 0.00020 0.00010 0.00011 0.00012 0.00002 0.00006 0.00005 -0.00002 0.00002 0.00001 0.00009 0.00013 0.00012 -0.00056 -0.00052 -0.00049 -0.00046 -0.00002 0.00008 -0.00005 0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00004 -0.00006 -0.00006 -0.00005 -0.00003 -0.00007 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00004 0.00003 0.00002 0.00001 0.00014 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00012 0.00000 -0.00025 0.00024 0.00003 -0.00003 0.00000 0.00005 -0.00003 0.00004 0.00003 -0.00008 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00005 0.00007 0.00000 0.00002 -0.00005 -0.00006 0.00005 0.00001 0.00001 0.00003 -0.00004 0.00005 -0.00009 0.00005 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00043 -0.00049 -0.00047 0.00215 0.00222 0.00226 0.00007 -0.00003 0.00011 0.00013 0.00008 -0.00017 -0.00014 -0.00020 -0.00016 -0.00014 -0.00019 -0.00008 -0.00007 -0.00005 0.00003 0.00004 0.00006 0.00005 0.00005 0.00007 0.00021 0.00024 0.00029 0.00034 0.00037 0.00042 0.00036 0.00039 0.00044 -0.00024 -0.00019 -0.00015 -0.00009 0.00001 0.00005 -0.00005 -0.00001 -0.00003 0.00004 0.00003 0.00010 0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00010 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 3.46896 2.75545 1.89013 2.83094 2.46276 2.95597 2.93484 2.91851 2.10185 2.08641 2.08856 2.08763 2.08457 2.09007 2.08843 2.08893 2.79919 2.08702 2.68200 2.69309 2.66012 2.65714 2.06823 2.66906 2.06645 2.67707 2.06893 2.06934 1.81560 2.12618 1.81106 1.86169 2.01792 1.91447 1.91742 1.93571 1.93556 1.93731 1.86338 1.90022 1.92405 1.90304 1.91675 1.93353 1.92496 1.89495 1.89143 1.90142 1.94525 1.91107 1.95709 1.88402 1.89256 1.87097 2.12248 2.14518 2.01552 2.13539 2.10761 2.04017 2.10343 2.03922 2.14053 2.12100 2.04392 2.11826 2.07703 2.09553 2.11063 2.09340 2.09452 2.09527 2.09423 2.08523 2.10372 0.69683 -1.41789 2.79328 -2.48797 1.77385 -0.38734 -3.12449 0.01805 -0.83106 1.30536 -2.89099 1.15268 -2.99408 -0.90724 -2.99843 -0.86200 1.22483 3.11270 -1.07732 1.02928 1.16185 -3.02817 -0.92156 -0.95928 1.13388 -3.04270 -0.89956 -2.98284 1.22590 1.14225 -0.94102 -3.01546 -3.02153 1.17838 -0.89606 -3.10238 0.04229 0.03834 -3.10018 0.00329 -3.14085 -3.14126 -0.00221 3.14059 0.00226 0.00191 -3.13642 3.14015 -0.00061 0.00101 -3.13974 -0.00044 -3.14116 3.13775 -0.00297 0.00056 3.14143 3.14132 -0.00100 -0.00084 3.14148 3.13988 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.006598 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.334627e-08 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 10 5 24 4 8 5 6 7 15 16 17 18 19 20 21 22 9 23 10 11 12 13 25 14 26 14 27 28 1.8356 1.4581 1.0002 1.4981 1.3032 1.5642 1.5531 1.5444 1.1122 1.1041 1.1052 1.1047 1.1031 1.106 1.1051 1.1054 1.4813 1.1044 1.4193 1.4251 1.4077 1.4061 1.0945 1.4124 1.0935 1.4166 1.0948 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 9 12 12 13 25 25 14 26 26 14 27 27 13 28 28 104.0236 121.8144 103.766 106.6813 115.6048 109.6895 109.8617 110.9079 110.8967 111.001 106.7616 108.8725 110.2448 109.037 109.8217 110.7837 110.2906 108.5723 108.3727 108.9431 111.4543 109.4991 112.1294 107.9464 108.4346 107.2011 121.6126 122.907 115.4803 122.3484 120.7559 116.8955 120.5153 116.8439 122.6407 121.5239 117.1069 121.3689 119.0064 120.0646 120.929 119.9422 120.0073 120.0504 119.9912 119.473 120.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 23 23 8 8 11 11 8 8 10 10 1 1 9 9 9 9 25 25 10 10 26 26 11 11 27 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.57679999999993 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28ClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619649 0.000000 4.180881 2.868689 0.000000 5.108573 2.474352 1.487336 0.000000 6.453769 1.430407 2.416678 1.559545 0.000000 4.972577 2.909664 2.481726 1.535148 2.533343 0.000000 5.577723 3.797708 2.504482 1.538341 2.518508 2.532177 0.000000 3.026436 4.111195 1.290055 2.433935 3.656540 3.075153 2.999894 0.000000 2.712544 4.985539 2.391522 3.792765 4.771932 4.423902 4.393364 1.483575 0.000000 1.727686 6.116146 3.598532 4.889173 5.999893 5.202263 5.457227 2.509864 1.403565 0.000000 4.005119 5.119029 2.922927 4.383065 4.982863 5.295085 4.993421 2.516323 1.404887 2.408558 0.000000 2.686007 7.157952 4.789947 6.168293 7.151195 6.535772 6.753347 3.803515 2.448983 1.395698 2.806649 0.000000 4.502563 6.317327 4.293980 5.767128 6.311761 6.606019 6.376330 3.797635 2.432753 2.775073 1.397418 2.424184 0.000000 3.985852 7.239352 5.062642 6.532000 7.278187 7.140047 7.139826 4.299881 2.816446 2.406044 2.425641 1.398343 1.398870 0.000000 6.834621 2.070670 2.658287 2.213967 1.104225 3.503233 2.787580 3.864350 4.799881 6.140359 4.732333 7.187640 6.015787 7.126897 0.000000 7.272609 1.996363 3.403173 2.216130 1.104235 2.796030 2.795988 4.571761 5.790397 6.976079 6.068079 8.176485 7.408096 8.358950 1.810336 0.000000 5.909392 3.327621 3.440888 2.186394 2.836298 1.095315 2.750854 4.072620 5.472523 6.249989 6.321167 7.600799 7.656340 8.217457 3.854161 2.655099 0.000000 4.169381 3.888656 2.751317 2.200319 3.505146 1.093355 2.866477 2.859139 4.169744 4.700642 5.267176 6.068209 6.515031 6.855321 4.371307 3.837788 1.768479 0.000000 5.154309 2.502751 2.763971 2.178808 2.713203 1.101520 3.488057 3.459273 4.588035 5.310217 5.373768 6.551613 6.599613 7.112185 3.733714 3.039126 1.761587 1.774195 0.000000 5.957388 4.141518 2.728109 2.194695 2.801063 3.495643 1.096192 3.204546 4.388266 5.567522 4.726986 6.753937 6.068722 6.959830 2.619857 3.195778 3.788410 3.845906 4.343402 0.000000 6.514114 4.066008 3.454511 2.189356 2.742738 2.827914 1.095976 4.050907 5.469420 6.510737 6.055731 7.825682 7.444405 8.226980 3.102259 2.566146 2.603621 3.294509 3.792825 1.767216 0.000000 4.988631 4.645338 2.853088 2.195398 3.492993 2.765924 1.095269 2.873551 4.261043 5.113248 5.086232 6.442992 6.415550 6.997895 3.816543 3.791931 3.029388 2.665617 3.811530 1.767141 1.758736 0.000000 2.687127 4.834986 2.137983 2.762766 4.222161 3.111170 2.925561 1.103856 2.187864 2.750867 3.398390 4.116617 4.568890 4.855701 4.534970 4.973719 3.984003 2.573880 3.717430 3.287419 3.915330 2.403065 0.000000 6.045799 0.986471 2.476147 2.631767 1.990531 3.148871 4.054777 3.640146 4.281274 5.389274 4.325995 6.337002 5.450200 6.357161 2.382226 2.839452 3.827709 3.952462 2.657498 4.313216 4.550951 4.794044 4.507308 0.000000 4.871323 4.541944 2.677976 4.013329 4.335252 5.150251 4.599438 2.723708 2.159787 3.399858 1.092893 3.899469 2.165750 3.417430 3.902278 5.415854 6.100776 5.331143 5.251735 4.192155 5.601058 4.905473 3.703557 3.812910 0.000000 2.826323 8.069528 5.721060 7.038159 8.094896 7.249879 7.603826 4.672294 3.433136 2.162944 3.896604 1.089993 3.415890 2.167413 8.198700 9.092411 8.295681 6.670452 7.246706 7.671774 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31.53241 41.51790 217.79429 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71650 -18.74038 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0.58684 0.09915 2.96185 -0.27997 -0.38197 1.02112 1.02581 -0.86099 -2.49977 0.25844 0.02921 0.00268 -0.07092 0.03430 -0.13501 -0.06641 0.03863 -0.10582 -0.04706 -0.04983 -0.01090 0.00138 0.01773 -0.01154 0.06892 -0.02125 0.00438 -0.00011 -0.03044 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97441 1.00969 1.08736 0.92586 1.80246 1.79729 1.78928 0.22693 0.22771 0.22800 0.92424 0.85447 0.75677 0.92345 0.84879 0.66313 1.13229 0.85955 0.94282 0.89165 1.09007 1.07429 1.29764 0.31277 0.33839 0.49978 1.15976 0.83034 0.87962 0.76987 0.93911 1.09183 0.88472 -0.05088 0.29305 0.26349 1.17441 0.81400 0.74093 0.47012 0.78648 0.87866 0.88685 0.00619 0.02119 0.01302 1.17442 0.81411 0.74594 0.60845 0.94630 0.74274 0.89793 0.21011 0.06879 0.15037 1.17421 0.81429 0.72630 0.68994 0.92372 0.94420 0.85840 0.20557 0.24521 0.13151 1.17422 0.81427 0.72579 0.69859 0.92907 0.87675 0.92039 0.23125 0.15334 0.21501 1.17441 0.81402 0.77092 0.52515 0.90672 0.90636 0.77743 -0.01328 0.22730 0.23594 1.17432 0.81384 0.75486 0.40368 0.90550 0.82953 0.88811 -0.15936 0.08693 -0.17788 1.17436 0.81381 0.74680 0.68772 0.95372 0.82709 0.81877 0.11350 0.18756 0.02099 1.17438 0.81397 0.75666 0.54342 0.93484 0.78766 0.89438 0.12529 0.16972 0.16228 1.17435 0.81406 0.75380 0.49821 0.90717 0.81607 0.90833 0.04931 0.16670 0.14062 1.17437 0.81413 0.75539 0.50719 0.91202 0.81208 0.90139 -0.01333 0.22399 0.14837 1.17440 0.81414 0.75862 0.51111 0.93922 0.79920 0.87777 0.14350 0.17947 0.01656 0.51754 0.28394 0.51684 0.28392 0.51313 0.26934 0.51609 0.25946 0.50725 0.24309 0.51289 0.25912 0.51269 0.25907 0.51502 0.26665 0.51289 0.25616 0.48318 0.17038 0.51257 0.22144 0.51379 0.22903 0.51768 0.24523 0.51741 0.24360 2.0366 -1.7750 -1.0271 2.8902 -85.9470 -94.7928 -89.7833 13.4782 -0.5448 -1.8949 4.2274 -4.6184 0.3911 13.4782 -0.5448 -1.8949 60.5000 -4.7329 -113.7359 17.2107 -24.1514 -33.6920 -1.7226 7.2818 -36.5288 -5.2835 -3547.1336 -690.1578 -950.7020 231.9770 -136.9798 54.4089 174.8499 -186.4745 165.8143 -847.8070 -769.2979 -264.9367 39.5940 -80.1967 14.0643 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 0 197.57679999999993 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28ClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.104188 0.000000 4.459933 2.694136 0.000000 5.332320 2.489982 1.498078 0.000000 6.544913 1.458121 2.409624 1.564231 0.000000 6.061708 3.029245 2.447840 1.553058 2.548688 0.000000 5.036386 3.832692 2.574744 1.544439 2.544345 2.551322 0.000000 3.161176 3.971552 1.303239 2.449716 3.570783 3.319436 2.906827 0.000000 2.833625 4.822449 2.432375 3.828421 4.747211 4.574849 4.372459 1.481287 0.000000 1.835616 6.210481 3.725231 4.990754 6.013037 5.719066 5.221170 2.541307 1.419250 0.000000 4.136642 4.640665 2.895892 4.392544 4.988624 5.026960 5.287504 2.526705 1.425119 2.423869 0.000000 2.772121 7.207902 4.911572 6.274628 7.191102 6.954599 6.604460 3.842554 2.480114 1.407674 2.824478 0.000000 4.637892 5.887616 4.301546 5.798562 6.343986 6.385361 6.651900 3.823889 2.470536 2.803129 1.406102 2.449915 0.000000 4.097476 7.065755 5.138376 6.611018 7.328788 7.236846 7.219495 4.339590 2.858342 2.429944 2.443858 1.412406 1.416637 0.000000 6.432649 2.127361 2.760725 2.193046 1.112250 3.504194 2.687631 3.698934 4.793219 5.961051 5.090857 7.114644 6.389387 7.295400 0.000000 7.416518 2.067281 3.378350 2.204773 1.104078 2.728276 2.875569 4.516584 5.773532 7.015578 6.047179 8.232221 7.409870 8.400573 1.804769 0.000000 6.885640 3.506643 3.417994 2.190336 2.838754 1.105213 2.754208 4.279839 5.611832 6.712784 6.109061 7.988964 7.477981 8.320611 3.792374 2.572986 0.000000 5.530449 3.984468 2.713439 2.202283 3.517077 1.104736 2.849244 3.186517 4.357509 5.329377 4.964368 6.559410 6.257182 6.956118 4.362159 3.783864 1.794352 0.000000 6.632459 2.642010 2.682444 2.194774 2.731608 1.103106 3.508117 3.718219 4.745909 6.003706 4.883846 7.110912 6.177878 7.181610 3.789209 2.945193 1.790780 1.796802 0.000000 4.737280 4.136516 2.810081 2.204115 2.849026 3.520790 1.106016 2.920276 4.248562 4.979783 5.211194 6.329599 6.509494 6.990264 2.541536 3.341397 3.806542 3.824267 4.368834 0.000000 6.068937 4.122321 3.499604 2.178553 2.724371 2.849891 1.105147 3.991104 5.460855 6.325444 6.312106 7.709417 7.693255 8.308748 2.903725 2.615553 2.607261 3.304179 3.813317 1.788260 0.000000 4.515470 4.684638 2.956436 2.212122 3.523303 2.761153 1.105418 2.914099 4.329807 4.971517 5.420442 6.377174 6.731108 7.140696 3.754206 3.842417 2.998224 2.616222 3.809530 1.794005 1.779283 0.000000 2.627339 4.720097 2.117084 2.715162 4.019011 3.551174 2.569126 1.104410 2.195793 2.723627 3.484815 4.128966 4.664256 4.921993 4.080481 4.829273 4.353571 3.245068 4.212926 2.539995 3.658197 2.256001 0.000000 6.399488 1.000212 2.079389 2.450199 1.957896 3.069957 3.874249 3.285992 3.945709 5.353235 3.655927 6.281598 4.892100 6.084515 2.473500 2.839740 3.816953 3.826316 2.655748 4.109247 4.411576 4.598305 4.179005 0.000000 4.989045 3.730046 2.535770 3.947466 4.310810 4.513014 5.087886 2.697902 2.156429 3.406013 1.094456 3.918650 2.185661 3.445628 4.521365 5.340786 5.571681 4.643127 4.194702 5.115576 6.016636 5.383442 3.785672 2.729968 0.000000 2.868955 8.242510 5.866696 7.162692 8.140330 7.839954 7.334993 4.713050 3.462646 2.172480 3.917918 1.093524 3.447229 2.185945 8.021628 9.164694 8.843715 7.368692 8.067927 7.013189 8.432837 7.010692 4.808413 7.334097 5.011966 0.000000 5.732647 6.113587 4.955554 6.423987 6.788316 6.939463 7.424565 4.697267 3.458528 3.897957 2.171534 3.441913 1.094830 2.181480 6.865330 7.833219 8.024276 6.898273 6.574702 7.313342 8.420906 7.589007 5.622178 5.131248 2.523392 4.354409 0.000000 4.943456 8.032168 6.212482 7.692728 8.367360 8.292605 8.312115 5.434637 3.953379 3.421778 3.439080 2.171630 2.186858 1.095051 8.316502 9.444407 9.383026 7.999432 8.189494 8.061653 9.401453 8.225464 5.998031 7.043390 4.358446 2.513277 2.521261 0.000000 0.9510278 0.3301792 0.2606811 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6164 LenP2D= 20344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1016.44537873913 -1016.50535780762 -0.059979068493 -1016.69626427866 -0.190906471041 -1016.70615424248 -0.009889963821 -1016.74102094864 -0.034866706153 -1016.74349749549 -0.002476546854 -1016.74362233513 -0.000124839644 -1016.74364550173 -0.000023166598 -1016.74364788048 -0.000002378752 -1016.74379935949 -0.000151479003 -1016.74379957368 -0.000000214194 -1016.74379950101 0.000000072674 -1016.74379960960 -0.000000108591 -1016.74379961286 -0.000000003259 -1016.74379961318 -0.000000000327 -1016.74379961326 -0.000000000072 -1016.74379961323 0.000000000023 -1016.74379961 17 1.013251392281e+03 -4.307211787591e+03 1.318271158901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.01259183e-01 -6.98329080e-01 -4.04077666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010475524 -0.024058876 0.039681673 -0.002047920 0.021309326 0.009773054 -0.006880067 0.010179610 -0.002647815 -0.007971455 -0.003692655 -0.010088327 -0.003655283 -0.004608363 0.002142266 -0.001092551 0.007830175 0.005848385 0.000731142 -0.003913165 -0.000884205 0.009837853 0.001285718 -0.001125707 -0.009196540 -0.005109744 0.001021689 0.009872858 0.011591065 -0.023198094 -0.004338534 0.005386241 -0.007917188 0.007068720 -0.000203610 0.003849992 0.000195710 0.006243932 -0.009878056 0.010527670 0.003018485 -0.000264803 0.001557668 -0.007770502 -0.004338039 0.000933876 -0.005659009 -0.001988378 -0.006226921 -0.002665995 -0.001690727 0.005533028 -0.005705452 0.002050937 0.000820977 0.001942619 0.000001816 0.002562272 0.001309299 -0.005975880 -0.006356227 0.000594290 0.000733792 0.003623360 -0.004342440 0.004005592 -0.004856813 -0.001566497 0.002265104 0.006112124 -0.001998240 -0.001032262 -0.002239971 -0.001198249 0.000457665 0.001289168 -0.000809592 0.002423291 0.001117347 0.001727360 -0.003161426 0.003554033 0.000884269 -0.000064350 0.039681673 0.007874201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.75724756401 -1016.75750465748 -0.000257093476 -1016.75750332500 0.000001332484 -1016.75750582888 -0.000002503881 -1016.75759097469 -0.000085145805 -1016.75759017097 0.000000803711 -1016.75759119153 -0.000001020560 -1016.75759126463 -0.000000073092 -1016.75759130153 -0.000000036903 -1016.75759130176 -0.000000000232 -1016.75759130177 -0.000000000004 -1016.75759130177 -0.000000000003 -1016.75759130 12 1.012627229070e+03 -4.282908404350e+03 1.306405749005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715217 -18.736551 -14.010559 -9.982574 -9.955793 -9.949132 -9.942578 -9.934119 -9.932470 -9.931891 -9.926266 -9.925742 -9.896693 -9.888190 -9.194220 -7.019832 -7.006306 -7.006027 -0.912376 -0.857034 -0.820657 -0.771430 -0.733418 -0.697997 -0.681824 -0.629760 -0.609731 -0.599208 -0.564728 -0.542189 -0.500323 -0.473031 -0.450003 -0.431484 -0.424376 -0.419168 -0.409083 -0.395509 -0.392051 -0.378331 -0.367360 -0.359689 -0.350303 -0.343364 -0.332672 -0.326606 -0.322284 -0.316929 -0.301743 -0.294255 -0.282271 -0.260309 -0.239422 -0.230579 -0.218932 -0.200421 -0.098058 -0.057420 -0.029496 -0.014346 0.067616 0.079856 0.089905 0.097307 0.108278 0.110319 0.118167 0.124259 0.125632 0.132936 0.136187 0.145002 0.160260 0.163612 0.180729 0.182288 0.184505 0.198869 0.202600 0.211064 0.221503 0.225941 0.231410 0.250932 0.255849 0.258698 0.269525 0.277242 0.290363 0.300556 0.312167 0.321217 0.328777 0.339775 0.342093 0.348889 0.352277 0.362590 0.373424 0.378951 0.382566 0.388150 0.395922 0.398780 0.399907 0.407306 0.412080 0.428025 0.443065 0.450220 0.491976 0.499632 0.517670 0.529698 0.547356 0.554345 0.591892 0.607615 0.619519 0.628840 0.637578 0.673035 0.684258 0.695983 0.713853 0.720132 0.754490 0.794366 0.818604 0.823676 0.868909 0.901962 0.912817 0.933527 0.956793 0.967151 0.973735 0.997268 1.002470 1.025796 1.055688 1.068212 1.083860 1.099093 1.119654 1.142419 1.146871 1.153963 1.170742 1.220999 1.235932 1.252909 1.265283 1.293981 1.320582 1.448798 1.547110 1.686353 5.867817 5.901726 5.923043 8.821386 22.263801 22.491432 22.503117 22.550750 22.587732 22.606673 22.629108 22.645400 22.652860 22.676460 22.760093 31.539541 41.517928 217.724726 137.016869 29.118607 22.045959 15.955614 15.953960 15.960237 15.953615 15.958898 15.954765 15.956086 15.954316 15.955662 15.956021 15.956248 21.398140 20.479373 20.497501 20.497297 2.437715 1.939889 1.931337 2.270365 1.554129 1.660991 2.009824 1.356815 1.529223 1.575379 1.527231 1.625898 1.394616 1.232588 1.420864 1.278799 1.525534 1.375081 1.245373 1.476351 1.244176 1.254070 1.137239 1.244180 1.118588 1.362269 1.530961 1.496791 1.327758 1.258623 1.776845 1.256215 2.339473 1.989905 1.385523 1.615196 1.857953 2.180676 1.584672 1.491675 2.693300 1.610876 1.604416 1.219559 1.745297 1.309965 1.455569 1.267919 1.190653 1.173571 1.273630 1.243299 1.210084 1.598103 1.200399 0.974797 1.214564 1.165440 1.300692 1.210651 1.407047 1.190522 1.748015 1.441075 1.379146 1.394968 1.373544 1.637855 1.254057 1.604175 1.550000 1.383518 1.518644 1.410100 1.574633 1.678265 1.593791 1.650473 1.715360 1.761628 2.030696 1.654448 2.033963 1.819559 1.902534 2.107769 2.382621 1.501383 2.118178 2.043613 2.239886 2.118059 1.677673 2.724173 1.866358 2.074826 2.160675 2.455740 2.822999 2.483806 2.114848 2.551963 2.333459 2.895526 2.473034 2.889044 2.339856 2.777494 2.865451 2.504015 2.785551 2.864733 2.827002 2.965948 2.999959 3.020861 2.864587 2.983171 2.829412 2.905905 2.859999 3.009836 2.880915 2.735342 2.625836 2.697940 2.634493 2.779088 2.657834 3.049241 2.854706 2.876704 2.966349 2.716393 2.813247 3.143172 2.895090 2.935169 3.916747 4.786197 16.518269 16.580264 16.511743 34.868708 57.410232 57.413679 57.409487 57.404648 57.400725 57.399920 57.398740 57.379639 57.391814 57.394743 57.381842 80.068214 105.850498 561.950400 1.012627229070D+03 PT2237.500S 2018-02-27T15:53:16.000+01:00 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.007712 -0.439252 -0.060888 0.208147 -0.359163 -0.713365 -0.738689 -0.324969 0.480462 -0.344313 -0.362607 -0.228629 -0.235613 -0.213982 0.198518 0.199234 0.217528 0.224450 0.249659 0.227993 0.228237 0.218328 0.230948 0.346437 0.265991 0.257177 0.237092 0.238983 0.00000 -9.94913 -9.94258 -9.93412 -9.93247 -9.93189 -9.92627 -9.92574 -9.89669 -9.88819 -9.19422 -7.01983 -7.00631 -7.00603 -0.91238 -0.85703 -0.82066 -0.77143 -0.73342 -0.69800 -0.68182 -0.62976 -0.60973 -0.59921 -0.56473 -0.54219 -0.50032 -0.47303 -0.45000 -0.43148 -0.42438 -0.41917 -0.40908 -0.39551 -0.39205 -0.37833 -0.36736 -0.35969 -0.35030 -0.34336 -0.33267 -0.32661 -0.32228 -0.31693 -0.30174 -0.29426 -0.28227 -0.26031 -0.23942 -0.23058 -0.21893 -0.20042 -0.09806 -0.05742 -0.02950 -0.01435 0.06762 0.07986 0.08991 0.09731 0.10828 0.11032 0.11817 0.12426 0.12563 0.13294 0.13619 0.14500 0.16026 0.16361 0.18073 0.18229 0.18450 0.19887 0.20260 0.21106 0.22150 0.22594 0.23141 0.25093 0.25585 0.25870 0.26952 0.27724 0.29036 0.30056 0.31217 0.32122 0.32878 0.33978 0.34209 0.34889 0.35228 0.36259 0.37342 0.37895 0.38257 0.38815 0.39592 0.39878 0.39991 0.40731 0.41208 0.42803 0.44306 0.45022 0.49198 0.49963 0.51767 0.52970 0.54736 0.55434 0.59189 0.60762 0.61952 0.62884 0.63758 0.67304 0.68426 0.69598 0.71385 0.72013 0.75449 0.79437 0.81860 0.82368 0.86891 0.90196 0.91282 0.93353 0.95679 0.96715 0.97373 0.99727 1.00247 1.02580 1.05569 1.06821 1.08386 1.09909 1.11965 1.14242 1.14687 1.15396 1.17074 1.22100 1.23593 1.25291 1.26528 1.29398 1.32058 1.44880 1.54711 1.68635 5.86782 5.90173 5.92304 8.82139 22.26380 22.49143 22.50312 22.55075 22.58773 22.60667 22.62911 22.64540 22.65286 22.67646 22.76009 31.53954 41.51793 217.72473 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71522 -18.73655 -14.01056 -9.98257 -9.95579 -9.94913 -9.94258 -9.93412 -9.93247 -9.93189 -9.92627 -9.92574 -9.89669 -9.88819 -9.19422 -7.01983 -7.00631 -7.00603 -0.91238 -0.85703 -0.82066 -0.77143 -0.73342 -0.69800 -0.68182 -0.62976 -0.60973 -0.59921 -0.56473 -0.54219 -0.50032 -0.47303 -0.45000 -0.43148 -0.42438 -0.41917 -0.40908 -0.39551 -0.39205 -0.37833 -0.36736 -0.35969 -0.35030 -0.34336 -0.33267 -0.32661 -0.32228 -0.31693 -0.30174 -0.29426 -0.28227 -0.26031 -0.23942 -0.23058 -0.21893 -0.20042 -0.09806 -0.05742 -0.02950 -0.01435 0.06762 0.07986 0.08991 0.09731 0.10828 0.11032 0.11817 0.12426 0.12563 0.13294 0.13619 0.14500 0.16026 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0.57168 0.24817 0.50854 0.17162 -0.34986 -0.29508 -0.22094 0.36000 -0.23745 0.15999 -0.67126 -0.22842 0.27412 -0.53293 1.44892 -3.09403 -0.92272 -0.80674 0.19734 0.53940 0.53440 -0.32035 0.13334 0.41142 -0.76670 0.15283 0.22933 0.31924 -0.34516 0.38149 0.25390 0.76920 -0.36338 -0.31267 0.29989 0.02804 -0.78640 -0.22086 0.29845 0.46811 0.05129 -0.03167 -0.43533 -2.56560 0.36366 -0.32521 -1.34698 1.71173 1.25855 -0.77553 0.06723 0.28483 0.53109 1.98111 -2.33681 0.10612 -0.05308 -0.00038 0.06147 0.02430 -0.10721 -0.06335 0.00509 -0.11149 -0.04965 -0.02202 -0.00205 -0.00305 -0.00730 -0.01887 0.08182 -0.02522 -0.00232 -0.00513 -0.02439 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97470 1.01012 1.08785 0.93200 1.80296 1.78387 1.80065 0.22721 0.22889 0.22794 0.92658 0.68166 0.89147 0.95970 0.61471 0.94406 1.13235 0.85949 0.94631 0.90447 1.08391 1.02449 1.33098 0.29753 0.32981 0.53266 1.15975 0.83034 0.87513 0.78076 0.93328 1.11316 0.86422 -0.03286 0.30283 0.28229 1.17445 0.81400 0.73990 0.47731 0.77821 0.87425 0.88137 0.01518 0.01988 0.04699 1.17443 0.81416 0.74257 0.61986 0.93516 0.73594 0.90568 0.18781 0.06490 0.14702 1.17426 0.81428 0.72675 0.68961 0.90940 0.93188 0.86260 0.20222 0.21853 0.15188 1.17423 0.81429 0.72271 0.71787 0.92400 0.86812 0.92316 0.24331 0.13494 0.22470 1.17442 0.81401 0.76859 0.54757 0.89827 0.93029 0.75507 -0.00791 0.22893 0.22324 1.17435 0.81386 0.75449 0.43297 0.90599 0.90075 0.80269 -0.18480 -0.26507 0.16133 1.17451 0.81380 0.74440 0.73393 0.95632 0.74900 0.81752 0.07571 -0.01375 0.23419 1.17440 0.81398 0.75662 0.55748 0.94917 0.90063 0.75420 0.11799 0.11354 0.21155 1.17438 0.81409 0.75498 0.51428 0.91587 0.91609 0.78545 0.05879 0.07746 0.21761 1.17440 0.81415 0.75521 0.52381 0.91148 0.92699 0.77121 -0.03486 0.15376 0.23366 1.17444 0.81416 0.75949 0.52407 0.94405 0.89368 0.75847 0.12664 0.00622 0.21428 0.51505 0.29483 0.51638 0.28292 0.50972 0.27995 0.51066 0.27210 0.50680 0.24501 0.50900 0.26286 0.50875 0.26023 0.50993 0.27255 0.51174 0.24936 0.47263 0.18115 0.51068 0.22343 0.51114 0.22986 0.51448 0.24818 0.51432 0.24677 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.062219 -0.441997 -0.108893 0.178454 -0.327546 -0.681427 -0.747350 -0.332480 0.503445 -0.285634 -0.349556 -0.229014 -0.229811 -0.215493 0.190123 0.200698 0.210331 0.217238 0.248184 0.228146 0.231021 0.217516 0.238900 0.346220 0.265890 0.259000 0.237341 0.238911 0.00000 7.83648289e-01 -4.61559399e-01 3.64189256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9918 -1.1732 0.9257 2.4901 -82.3424 -93.5383 -95.4114 14.7275 -5.6601 2.3132 8.0883 -3.1076 -4.9807 14.7275 -5.6601 2.3132 41.6702 59.3258 -38.9937 16.1845 -6.2793 2.4952 -7.6510 9.8585 -11.8358 -16.4831 -3518.6461 -1182.1184 -447.1020 264.5324 -175.6412 182.6346 177.2909 -152.1445 189.1155 -896.8392 -777.5331 -286.3196 91.2627 -90.1259 56.5432 0 -1016.7575913 5.56E-9 1.007E-5 6.0134794,-2.3104407,-3.7030387,10.9495525,-4.2081207,1.7197996 C01 [X(C11H14Cl1N1O1)] 0.7836483 -0.4615594 0.3641893 @ 0.000005764 -0.000026575 0.000013159 -0.000004648 -0.000005111 -0.000015662 0.000005355 0.000017793 0.000023810 -0.000019552 -0.000031904 -0.000021661 0.000008381 0.000001185 -0.000002500 0.000021902 0.000003268 0.000000760 -0.000003119 0.000003801 0.000008423 0.000020045 0.000000948 -0.000009986 -0.000022033 0.000008713 0.000002836 -0.000004395 0.000032592 -0.000005195 0.000002955 -0.000006686 -0.000002469 0.000006568 0.000001225 0.000005685 -0.000006351 0.000007155 0.000001204 0.000003805 -0.000008833 0.000010098 -0.000003903 -0.000001267 -0.000006987 -0.000000586 -0.000011175 0.000001392 -0.000005381 -0.000001190 -0.000004606 -0.000002733 -0.000002141 -0.000006377 -0.000004603 0.000000805 -0.000002532 0.000009619 0.000006961 -0.000001737 -0.000001692 -0.000001001 0.000000942 -0.000015560 -0.000008809 -0.000002840 0.000005343 0.000003451 -0.000008652 0.000009907 -0.000000913 0.000009575 0.000000138 0.000006129 0.000002322 -0.000000857 0.000002597 0.000004935 -0.000001572 0.000001862 0.000002601 -0.000002796 0.000007122 0.000003460 197.57679999999993 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28ClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000269522 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.57679999999993 0 1 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28ClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1424.inp" -scrdir="/scratch/" chk=000269522-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269522 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000171 0.000049 0.037912 0.009677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.131146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.1178120370 176 404 176 56 56 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 28 28 28 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 0 197.57679999999993 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28ClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.104188 0.000000 4.459933 2.694137 0.000000 5.332320 2.489982 1.498078 0.000000 6.544913 1.458121 2.409624 1.564232 0.000000 6.061709 3.029244 2.447840 1.553059 2.548688 0.000000 5.036386 3.832692 2.574745 1.544439 2.544345 2.551323 0.000000 3.161177 3.971552 1.303238 2.449716 3.570783 3.319436 2.906826 0.000000 2.833626 4.822449 2.432375 3.828421 4.747211 4.574850 4.372460 1.481288 0.000000 1.835617 6.210481 3.725231 4.990754 6.013037 5.719067 5.221170 2.541308 1.419250 0.000000 4.136642 4.640665 2.895891 4.392543 4.988624 5.026960 5.287504 2.526706 1.425119 2.423869 0.000000 2.772121 7.207902 4.911571 6.274628 7.191101 6.954600 6.604460 3.842555 2.480114 1.407674 2.824479 0.000000 4.637893 5.887616 4.301546 5.798562 6.343987 6.385362 6.651901 3.823890 2.470536 2.803130 1.406103 2.449915 0.000000 4.097476 7.065754 5.138375 6.611017 7.328787 7.236847 7.219495 4.339590 2.858341 2.429944 2.443858 1.412407 1.416637 0.000000 6.432649 2.127361 2.760725 2.193046 1.112249 3.504194 2.687631 3.698934 4.793219 5.961050 5.090857 7.114643 6.389387 7.295399 0.000000 7.416519 2.067281 3.378351 2.204773 1.104078 2.728276 2.875569 4.516584 5.773533 7.015579 6.047179 8.232221 7.409871 8.400573 1.804769 0.000000 6.885640 3.506642 3.417994 2.190336 2.838754 1.105212 2.754208 4.279838 5.611832 6.712784 6.109061 7.988963 7.477981 8.320610 3.792374 2.572986 0.000000 5.530450 3.984467 2.713439 2.202282 3.517077 1.104736 2.849245 3.186517 4.357509 5.329377 4.964368 6.559410 6.257182 6.956118 4.362158 3.783864 1.794352 0.000000 6.632459 2.642010 2.682444 2.194774 2.731608 1.103105 3.508117 3.718218 4.745909 6.003706 4.883846 7.110912 6.177878 7.181610 3.789209 2.945193 1.790779 1.796801 0.000000 4.737280 4.136515 2.810081 2.204114 2.849025 3.520790 1.106015 2.920275 4.248563 4.979783 5.211194 6.329598 6.509494 6.990263 2.541535 3.341397 3.806542 3.824267 4.368833 0.000000 6.068937 4.122321 3.499604 2.178553 2.724371 2.849891 1.105147 3.991104 5.460855 6.325444 6.312105 7.709416 7.693255 8.308747 2.903725 2.615553 2.607261 3.304179 3.813316 1.788259 0.000000 4.515470 4.684637 2.956436 2.212121 3.523302 2.761153 1.105418 2.914099 4.329808 4.971517 5.420441 6.377174 6.731109 7.140695 3.754205 3.842417 2.998224 2.616222 3.809529 1.794005 1.779283 0.000000 2.627339 4.720098 2.117084 2.715161 4.019012 3.551175 2.569127 1.104410 2.195794 2.723627 3.484814 4.128965 4.664256 4.921992 4.080481 4.829274 4.353571 3.245069 4.212926 2.539995 3.658197 2.256002 0.000000 6.399489 1.000212 2.079390 2.450199 1.957897 3.069957 3.874250 3.285992 3.945709 5.353236 3.655926 6.281598 4.892101 6.084514 2.473500 2.839740 3.816952 3.826316 2.655748 4.109247 4.411576 4.598305 4.179005 0.000000 4.989045 3.730045 2.535770 3.947466 4.310809 4.513014 5.087886 2.697902 2.156429 3.406013 1.094456 3.918651 2.185662 3.445627 4.521364 5.340786 5.571681 4.643126 4.194702 5.115575 6.016635 5.383442 3.785672 2.729968 0.000000 2.868955 8.242510 5.866696 7.162692 8.140330 7.839955 7.334993 4.713050 3.462646 2.172480 3.917918 1.093524 3.447229 2.185945 8.021628 9.164694 8.843715 7.368692 8.067927 7.013189 8.432837 7.010692 4.808413 7.334097 5.011966 0.000000 5.732647 6.113586 4.955553 6.423986 6.788315 6.939463 7.424565 4.697267 3.458527 3.897956 2.171534 3.441913 1.094830 2.181480 6.865329 7.833219 8.024275 6.898272 6.574701 7.313341 8.420905 7.589006 5.622177 5.131248 2.523392 4.354409 0.000000 4.943456 8.032167 6.212482 7.692728 8.367360 8.292606 8.312115 5.434637 3.953378 3.421777 3.439080 2.171630 2.186858 1.095051 8.316501 9.444408 9.383026 7.999432 8.189494 8.061653 9.401453 8.225464 5.998031 7.043390 4.358446 2.513277 2.521262 0.000000 C11H14ClNO 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 0 197.57679999999993 AuxInfo=1/0/N:6,7,13,14,11,12,8,5,9,10,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28ClON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s1s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9510277 0.3301792 0.2606811 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= 6786 NPrTT= 33746 LenC2= 6164 LenP2D= 20344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1016.48594553594 -1015.86054282325 0.625402712694 -1016.52285418790 -0.662311364649 -1016.74453751126 -0.221683323361 -1016.73868927163 0.005848239623 -1016.75026455763 -0.011575285994 -1016.75753352021 -0.007268962579 -1016.75760921538 -0.000075695176 -1016.75767072099 -0.000061505611 -1016.75767622562 -0.000005504626 -1016.75767820205 -0.000001976427 -1016.75761887465 0.000059327399 -1016.75761895898 -0.000000084333 -1016.75761892804 0.000000030936 -1016.75761918321 -0.000000255166 -1016.75761920260 -0.000000019391 -1016.75761920374 -0.000000001139 -1016.75761920383 -0.000000000093 -1016.75761920382 0.000000000015 -1016.75761920 19 1.012627297707e+03 -4.282908759066e+03 1.306406030118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 4.40D+02 1.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.15D+02 1.96D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 4.77D-01 8.48D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 3.01D-04 1.42D-03. 52 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 2.75D-08 1.44D-05. 6 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 3.39D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 1.01D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.869 10.056 153.425 2.014 -2.818 78.273 361.779 1.433 297.270 5.019 -7.514 117.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1283.600S 2018-02-27T15:58:53.000+01:00 -100.71520 -18.73656 -14.01056 -9.98257 -9.95579 -9.94913 -9.94257 -9.93412 -9.93246 -9.93188 -9.92626 -9.92574 -9.89669 -9.88819 -9.19421 -7.01982 -7.00629 -7.00601 -0.91238 -0.85703 -0.82065 -0.77143 -0.73342 -0.69799 -0.68182 -0.62976 -0.60973 -0.59921 -0.56473 -0.54219 -0.50032 -0.47303 -0.45000 -0.43149 -0.42437 -0.41916 -0.40908 -0.39551 -0.39205 -0.37833 -0.36736 -0.35969 -0.35030 -0.34336 -0.33267 -0.32660 -0.32229 -0.31693 -0.30174 -0.29425 -0.28227 -0.26031 -0.23942 -0.23058 -0.21893 -0.20042 -0.09806 -0.05742 -0.02949 -0.01435 0.06762 0.07985 0.08991 0.09732 0.10829 0.11032 0.11817 0.12426 0.12563 0.13293 0.13619 0.14500 0.16026 0.16362 0.18072 0.18229 0.18451 0.19887 0.20260 0.21107 0.22150 0.22594 0.23142 0.25099 0.25584 0.25870 0.26956 0.27725 0.29037 0.30054 0.31217 0.32120 0.32878 0.33978 0.34208 0.34888 0.35227 0.36260 0.37342 0.37896 0.38256 0.38814 0.39593 0.39878 0.39990 0.40730 0.41207 0.42802 0.44306 0.45021 0.49195 0.49966 0.51770 0.52968 0.54736 0.55434 0.59188 0.60759 0.61951 0.62884 0.63758 0.67303 0.68425 0.69599 0.71385 0.72018 0.75451 0.79436 0.81860 0.82367 0.86892 0.90196 0.91284 0.93353 0.95679 0.96715 0.97375 0.99731 1.00247 1.02578 1.05571 1.06821 1.08386 1.09909 1.11969 1.14244 1.14687 1.15397 1.17072 1.22098 1.23595 1.25291 1.26529 1.29397 1.32059 1.44878 1.54710 1.68635 5.86781 5.90175 5.92305 8.82140 22.26381 22.49143 22.50312 22.55075 22.58774 22.60668 22.62911 22.64540 22.65286 22.67646 22.76010 31.53954 41.51792 217.72474 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.062161 -0.441988 -0.108878 0.178579 -0.327677 -0.681445 -0.747300 -0.332540 0.503521 -0.285765 -0.349563 -0.228951 -0.229829 -0.215503 0.190133 0.200702 0.210328 0.217231 0.248194 0.228142 0.231012 0.217510 0.238927 0.346229 0.265856 0.258979 0.237343 0.238914 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 Cl O N C C C C C C C C C C C -0.062161 -0.095760 -0.108878 0.178579 0.063158 -0.005692 -0.070636 -0.093613 0.503521 -0.285765 -0.083706 0.030028 0.007514 0.023411 0.00000 -8.62156276e-01 4.43199067e-01 1.41771054e-01 2.04868511e+02 1.00564381e+01 1.53424851e+02 2.01353853e+00 -2.81849589e+00 7.82728069e+01 -4.4144 -2.5435 -0.2849 -0.0025 -0.0017 -0.0015 17.6390 67.3399 76.1942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4931 67.3367 76.1890 105.5004 122.0608 158.7104 188.4733 208.9499 220.7747 251.6644 260.7065 283.4284 320.0570 335.9579 379.9131 430.7218 443.2560 457.8050 470.8889 537.8896 560.2105 589.7828 616.9725 673.2886 725.8732 766.2699 771.3845 848.0103 866.1514 876.8309 894.7143 930.2670 959.0837 967.8569 987.1729 999.6603 1003.1772 1014.6922 1020.4678 1036.7155 1116.8818 1138.2941 1170.6101 1190.1456 1211.1539 1221.8176 1234.7060 1276.4193 1316.5024 1348.9545 1370.5116 1382.4032 1385.7844 1402.1627 1426.3523 1457.2482 1458.5023 1461.7906 1475.3947 1480.8078 1484.4817 1566.7501 1601.7550 1618.8404 2943.1008 2977.4287 2986.0958 3027.6333 3060.4812 3073.4925 3076.9553 3085.2954 3101.7707 3139.7809 3153.9314 3167.5959 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