Gaussian 09 GINC-KIMIK2023 CBGUSER 000266214 EM64L-G09RevD.01 4-Mar-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 207.61639999999989 0 1 AuxInfo=1/0/N:7,8,13,12,9,10,6,11,1,5,4,3,2/E:(1,2)(5,6)/CRV:8.3,12.1/rA:28ClSO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s7;s2s8;s3s4s5;s5;s1s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14623.inp" -scrdir="/scratch/" chk=000266214.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 000266214 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 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 9 10 11 6 11 23 11 12 24 7 8 14 9 15 16 10 17 18 19 20 21 22 13 25 26 27 28 1.7931 1.8166 1.8171 1.2233 1.4941 1.4124 1.0187 1.4267 1.4829 1.0236 1.5413 1.5431 1.1298 1.5188 1.1117 1.1121 1.5168 1.1131 1.111 1.1044 1.1091 1.1089 1.1045 1.5268 1.1152 1.121 1.1088 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 6 6 11 11 11 12 4 4 4 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 2 2 2 7 7 19 2 2 2 8 8 21 3 3 4 5 5 5 13 13 25 1 1 1 12 12 27 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 23 23 12 24 24 7 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 4 5 5 13 25 26 25 26 26 12 27 28 27 28 28 102.0725 117.6937 115.1356 119.2151 116.2271 118.0747 113.4181 108.994 112.2311 106.5666 113.0449 108.2699 107.4466 114.7267 108.0589 108.9779 109.9058 109.3759 105.3733 114.3411 108.6894 108.5173 109.7656 110.1331 104.9615 110.4087 110.1701 106.4052 112.1091 111.0777 106.4487 109.9582 106.477 110.3193 111.2511 112.0981 106.5431 122.6989 122.0916 115.2076 113.2195 107.3622 108.7934 110.9554 109.1471 107.1617 109.1519 107.7386 107.7823 112.0143 111.8058 108.1797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 11 11 11 23 23 23 6 6 23 23 12 12 24 24 11 11 11 24 24 24 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 5 25 25 25 26 26 26 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 19 20 8 21 22 7 8 14 7 8 14 3 5 3 5 3 4 3 4 13 25 26 13 25 26 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 1 27 28 1 27 28 1 27 28 53.0516 -71.3154 173.6853 -53.8379 -174.471 70.305 -157.6286 76.3614 -40.994 53.5936 -72.4163 170.2283 13.1721 -166.3307 160.647 -18.8558 13.6408 -166.8531 153.5392 -26.9547 79.8877 -157.3013 -41.6456 -61.8422 60.9688 176.6245 -67.6476 169.3674 55.3508 57.8914 -65.0936 -179.1102 176.8092 53.8242 -60.1924 64.9341 -58.0808 -171.704 -58.8434 178.1417 64.5185 -178.2367 58.7484 -54.8748 -57.7546 65.4926 -175.5526 64.2325 -172.5202 -53.5655 179.4609 -57.2918 61.663 59.3922 177.1022 -63.7127 -178.1771 -60.4671 58.718 -63.0946 54.6154 173.8005 63.3559 -55.8735 -177.4901 -57.4416 -176.671 61.7124 -175.3097 65.4608 -56.1558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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= 32701 LenC2= 6052 LenP2D= 19543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.15D-03 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 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00165 0.00416 0.00497 0.00676 0.00717 0.00853 0.00885 0.01205 0.01802 0.02383 0.03094 0.04139 0.04268 0.04414 0.04616 0.04904 0.04970 0.05357 0.05463 0.05527 0.05603 0.05764 0.05826 0.05983 0.06197 0.08504 0.08572 0.08688 0.08843 0.09481 0.10555 0.11540 0.11663 0.12649 0.13000 0.14673 0.15309 0.15871 0.15943 0.16167 0.16210 0.18245 0.20538 0.21526 0.22214 0.22354 0.22729 0.23331 0.24309 0.24325 0.25203 0.27722 0.27899 0.28623 0.29345 0.29845 0.30817 0.31365 0.32056 0.32286 0.32370 0.32427 0.32481 0.32551 0.32707 0.32741 0.32994 0.33054 0.33207 0.33573 0.34085 0.35033 0.41023 0.43604 0.43917 0.44753 0.90930 RFO step: Lambda=-1.04169014D-08. 1 2 3 0.00132310 0.00000112 0.00000000 0.00000078 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.59981 3.57731 3.59006 2.40708 2.79676 2.62878 1.92850 2.64755 2.76190 1.93049 2.92737 2.93873 2.08969 2.91339 2.08932 2.09557 2.90062 2.09138 2.09212 2.09194 2.08383 2.08352 2.08728 2.89073 2.09060 2.09216 2.07735 2.07931 1.69198 2.11224 2.07044 2.09948 2.10701 2.11365 2.04808 1.91609 1.95357 1.85775 1.96652 1.89693 1.86830 1.99814 1.88606 1.90201 1.89296 1.90704 1.87370 1.98671 1.87852 1.89382 1.91311 1.91068 1.87775 1.96095 1.88830 1.83095 1.96570 1.93461 1.87646 1.95824 1.82605 1.88812 1.94677 1.94583 1.89359 2.13863 2.13612 2.00844 1.97904 1.92964 1.85708 1.91401 1.88994 1.89103 1.91864 1.83584 1.83206 1.96354 1.95964 1.94512 0.92167 -1.25929 3.02487 -0.93768 -3.05104 1.21600 -2.73357 1.35215 -0.68349 0.45653 -1.74094 2.50661 -0.01831 3.12632 3.07397 -0.06458 0.03137 -3.11325 2.98632 -0.15831 1.87415 -2.25129 -0.20150 -1.08759 1.07015 3.11994 -1.15946 3.01255 0.98176 1.03061 -1.08056 -3.11136 3.09825 0.98707 -1.04372 1.12711 -0.99689 -3.02411 -1.04248 3.11670 1.08949 -3.12681 1.03238 -0.99484 -1.05008 1.08773 -3.09233 1.05729 -3.08809 -0.98496 3.09462 -1.05076 1.05237 1.07300 3.11535 -1.04794 -3.10548 -1.06313 1.05676 -1.04964 0.99270 3.11260 1.10191 -0.93768 3.13441 -1.06436 -3.10395 0.96814 -3.12462 1.11897 -1.09212 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00016 -0.00018 -0.00007 0.00004 0.00005 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00009 0.00012 0.00005 0.00006 -0.00004 0.00003 -0.00003 -0.00004 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00010 0.00000 -0.00002 -0.00005 0.00007 0.00006 -0.00007 0.00004 0.00006 0.00004 -0.00004 0.00002 -0.00012 0.00001 0.00003 0.00007 0.00004 -0.00004 -0.00011 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00006 -0.00003 -0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00004 -0.00003 -0.00005 0.00004 0.00001 -0.00007 0.00001 0.00013 0.00014 0.00019 0.00047 0.00048 0.00054 0.00047 0.00035 0.00012 0.00000 -0.00001 0.00010 0.00044 0.00056 0.00054 0.00050 0.00048 0.00009 0.00006 0.00003 -0.00007 -0.00012 -0.00002 -0.00009 -0.00015 -0.00004 -0.00007 -0.00012 -0.00002 0.00006 -0.00002 0.00009 0.00005 -0.00003 0.00008 -0.00002 -0.00010 0.00002 0.00008 0.00015 -0.00001 0.00011 0.00018 0.00002 0.00003 0.00010 -0.00007 -0.00001 0.00006 -0.00008 0.00002 0.00009 -0.00005 0.00001 0.00008 -0.00005 0.00017 0.00014 0.00016 0.00019 0.00016 0.00018 0.00020 0.00018 0.00019 0.00010 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00005 0.00007 0.00006 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00007 0.00007 0.00000 -0.00004 0.00011 -0.00007 -0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00006 -0.00006 -0.00007 -0.00009 0.00004 0.00006 0.00007 -0.00036 -0.00032 -0.00031 -0.00037 -0.00033 -0.00032 0.00037 0.00033 0.00038 0.00034 -0.00040 -0.00036 0.00079 0.00083 0.00145 0.00141 0.00136 0.00030 0.00026 0.00020 0.00008 0.00008 0.00006 0.00005 0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00012 -0.00008 -0.00012 -0.00009 -0.00005 -0.00009 -0.00008 -0.00005 -0.00008 0.00003 0.00006 0.00003 0.00002 0.00005 0.00002 0.00005 0.00009 0.00006 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00018 -0.00010 -0.00018 -0.00019 -0.00011 -0.00019 -0.00015 -0.00007 -0.00015 0.00010 -0.00017 -0.00022 -0.00004 0.00003 0.00004 -0.00001 -0.00006 -0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00007 0.00002 0.00002 0.00000 0.00000 0.00006 -0.00005 -0.00005 0.00009 0.00010 0.00013 0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00008 -0.00003 0.00000 -0.00001 0.00002 0.00005 0.00002 -0.00007 -0.00001 -0.00003 -0.00003 0.00006 0.00005 -0.00004 0.00007 0.00008 0.00004 -0.00007 -0.00001 -0.00011 0.00001 0.00004 0.00009 0.00001 -0.00004 -0.00012 -0.00002 0.00002 0.00000 -0.00010 0.00008 0.00000 -0.00006 0.00017 -0.00010 -0.00003 -0.00005 0.00000 0.00004 0.00002 0.00001 -0.00010 -0.00012 -0.00004 0.00005 -0.00001 0.00007 -0.00023 -0.00018 -0.00012 0.00010 0.00015 0.00022 0.00084 0.00068 0.00050 0.00034 -0.00042 -0.00026 0.00123 0.00139 0.00199 0.00191 0.00183 0.00039 0.00031 0.00023 0.00001 -0.00004 0.00004 -0.00005 -0.00010 -0.00002 -0.00005 -0.00011 -0.00002 -0.00006 -0.00010 -0.00002 -0.00004 -0.00008 0.00000 -0.00010 -0.00015 -0.00007 0.00011 0.00022 0.00002 0.00013 0.00024 0.00004 0.00008 0.00019 -0.00001 0.00002 0.00009 -0.00008 0.00002 0.00009 -0.00009 0.00003 0.00011 -0.00007 -0.00001 0.00005 -0.00002 0.00000 0.00005 -0.00001 0.00005 0.00011 0.00004 3.59991 3.57713 3.58983 2.40703 2.79680 2.62882 1.92850 2.64749 2.76188 1.93048 2.92732 2.93878 2.08968 2.91338 2.08933 2.09558 2.90058 2.09139 2.09213 2.09197 2.08384 2.08353 2.08731 2.89066 2.09062 2.09217 2.07735 2.07931 1.69204 2.11219 2.07039 2.09957 2.10711 2.11378 2.04810 1.91612 1.95353 1.85775 1.96649 1.89701 1.86826 1.99813 1.88605 1.90202 1.89301 1.90705 1.87363 1.98669 1.87850 1.89379 1.91317 1.91074 1.87771 1.96102 1.88838 1.83098 1.96563 1.93460 1.87634 1.95825 1.82609 1.88821 1.94679 1.94579 1.89347 2.13861 2.13614 2.00843 1.97894 1.92971 1.85708 1.91395 1.89012 1.89093 1.91861 1.83579 1.83206 1.96358 1.95966 1.94513 0.92157 -1.25941 3.02483 -0.93763 -3.05105 1.21607 -2.73380 1.35197 -0.68361 0.45663 -1.74078 2.50682 -0.01747 3.12700 3.07447 -0.06425 0.03095 -3.11351 2.98755 -0.15692 1.87615 -2.24938 -0.19967 -1.08720 1.07046 3.12017 -1.15945 3.01251 0.98180 1.03057 -1.08066 -3.11138 3.09820 0.98697 -1.04374 1.12705 -0.99699 -3.02413 -1.04252 3.11662 1.08948 -3.12691 1.03223 -0.99491 -1.04997 1.08794 -3.09231 1.05742 -3.08785 -0.98492 3.09470 -1.05057 1.05236 1.07302 3.11544 -1.04803 -3.10546 -1.06304 1.05668 -1.04961 0.99281 3.11253 1.10190 -0.93764 3.13439 -1.06436 -3.10390 0.96813 -3.12457 1.11908 -1.09208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.007775 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.235438e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 9 10 11 6 11 23 11 12 24 7 8 14 9 15 16 10 17 18 19 20 21 22 13 25 26 27 28 1.9049 1.893 1.8998 1.2738 1.48 1.3911 1.0205 1.401 1.4615 1.0216 1.5491 1.5551 1.1058 1.5417 1.1056 1.1089 1.5349 1.1067 1.1071 1.107 1.1027 1.1026 1.1045 1.5297 1.1063 1.1071 1.0993 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 6 6 11 11 11 12 4 4 4 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 2 2 2 7 7 19 2 2 2 8 8 21 3 3 4 5 5 5 13 13 25 1 1 1 12 12 27 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 23 23 12 24 24 7 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 4 5 5 13 25 26 25 26 26 12 27 28 27 28 28 96.9434 121.0224 118.6273 120.2916 120.7228 121.1031 117.3463 109.784 111.9315 106.441 112.6735 108.6861 107.0454 114.4847 108.0631 108.977 108.4585 109.2651 107.3553 113.8299 107.6315 108.5081 109.6132 109.4741 107.5874 112.3539 108.1917 104.9054 112.6262 110.8449 107.513 112.1987 104.6248 108.1812 111.5419 111.4877 108.495 122.5344 122.3904 115.075 113.3905 110.5599 106.4029 109.6647 108.2858 108.3483 109.9299 105.1861 104.9691 112.5026 112.2792 111.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 9 9 9 11 11 11 23 23 23 6 6 23 23 12 12 24 24 11 11 11 24 24 24 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 5 25 25 25 26 26 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 9 9 9 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 7 19 20 8 21 22 7 8 14 7 8 14 3 5 3 5 3 4 3 4 13 25 26 13 25 26 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 1 27 28 1 27 28 1 27 52.8077 -72.1521 173.3125 -53.7251 -174.812 69.6716 -156.6222 77.4723 -39.1614 26.1571 -99.7484 143.6179 -1.0491 179.125 176.1256 -3.7003 1.7975 -178.3763 171.1033 -9.0705 107.3809 -128.9893 -11.5452 -62.3145 61.3153 178.7593 -66.432 172.6064 56.2505 59.0499 -61.9118 -178.2677 177.5168 56.5552 -59.8007 64.5786 -57.1174 -173.2685 -59.7299 178.574 62.423 -179.1532 59.1507 -57.0003 -60.1649 62.3222 -177.1774 60.5783 -176.9346 -56.4341 177.3087 -60.2042 60.2963 61.4784 178.4961 -60.0428 -177.9307 -60.913 60.5481 -60.14 56.8777 178.3387 63.1349 -53.7253 179.5885 -60.9832 -177.8434 55.4703 -179.0275 64.1124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.61639999999989 AuxInfo=1/0/N:7,8,13,12,9,10,6,11,1,5,4,3,2/E:(1,2)(5,6)/CRV:8.3,12.1/rA:28ClSO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s7;s2s8;s3s4s5;s5;s1s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.542256 0.000000 4.652852 5.699738 0.000000 4.853189 3.898285 2.314764 0.000000 3.153528 5.942104 2.320932 2.397243 0.000000 6.210690 3.184046 2.795987 1.494120 3.755435 0.000000 6.924449 2.744242 4.208523 2.471224 4.860255 1.541279 0.000000 7.225185 2.735653 3.336613 2.521559 4.354662 1.543125 2.572708 0.000000 7.433611 1.816559 5.196482 3.083431 5.309180 2.576949 1.518805 3.093384 0.000000 7.719210 1.817060 4.431530 3.110561 4.780417 2.571237 3.094367 1.516775 2.825298 0.000000 4.102273 5.115897 1.223345 1.412358 1.426740 2.487688 3.753983 3.199761 4.484651 3.965544 0.000000 2.709765 7.353293 2.761906 3.730294 1.482948 4.958040 6.155073 5.504846 6.742672 6.071652 2.470785 0.000000 1.793116 8.217097 3.361527 4.361894 2.513097 5.550606 6.577062 6.399546 7.320594 7.124363 3.217106 1.526821 0.000000 6.229488 4.170110 2.451504 2.114579 4.015623 1.129791 2.178017 2.168657 3.523406 3.512005 2.608879 4.968170 5.367720 0.000000 7.873665 2.974705 4.792761 3.416979 5.794628 2.161917 1.111748 2.840663 2.166231 3.499572 4.569900 7.015852 7.407381 2.438759 0.000000 6.455937 3.731977 4.353686 2.668477 4.880191 2.174167 1.112057 3.520422 2.159661 4.109475 3.864713 6.101439 6.273609 2.495948 1.768664 0.000000 6.991469 3.729358 2.798723 2.749413 4.000628 2.172806 3.518301 1.113118 4.116043 2.163688 2.905977 4.947251 5.955595 2.470903 3.821409 4.333240 0.000000 8.154256 2.956386 4.031341 3.458932 5.368051 2.169014 2.842946 1.111032 3.487744 2.166814 4.117889 6.439894 7.252889 2.441077 2.658971 3.831448 1.764082 0.000000 6.740073 2.429627 5.137000 2.846436 4.771495 2.910424 2.188397 3.541880 1.104395 3.113637 4.216793 6.237761 6.823130 3.923615 3.100076 2.508608 4.408046 4.193988 0.000000 8.187627 2.380768 6.190779 4.087838 6.303219 3.533500 2.179106 4.081583 1.109106 3.787696 5.497119 7.729660 8.201621 4.345502 2.480176 2.523793 5.145874 4.291233 1.772984 0.000000 8.607866 2.382104 5.123872 4.121789 5.561411 3.531847 4.090549 2.179354 3.788717 1.108917 4.797102 6.751593 7.911322 4.337640 4.316705 5.147678 2.523054 2.490563 4.129063 4.643993 0.000000 7.057192 2.432151 4.292465 2.859257 4.120202 2.888892 3.523549 2.186525 3.106005 1.104472 3.605168 5.442582 6.582763 3.896650 4.188322 4.375571 2.522177 3.100911 2.991314 4.125999 1.773986 0.000000 4.968361 3.579415 3.191329 1.018667 2.573119 2.136132 2.697479 2.897975 2.772750 2.967232 2.106392 4.041881 4.771757 3.008189 3.754356 2.932521 3.246779 3.906388 2.224065 3.771892 4.004793 2.459564 0.000000 2.795236 5.968743 3.179842 2.586747 1.023627 4.071763 4.904824 4.817700 5.161672 5.047523 2.111407 2.110345 2.795700 4.475865 5.933526 4.803775 4.659549 5.862777 4.450920 6.073532 5.909289 4.294966 2.443355 0.000000 2.893941 7.885054 3.768272 4.496336 2.104684 5.797201 6.962360 6.214952 7.371012 6.573039 3.356844 1.115161 2.189210 5.936804 7.876310 6.948613 5.634266 7.206499 6.758603 8.362741 7.182408 5.806992 4.604281 2.446333 0.000000 3.705412 7.492340 2.441483 4.011577 2.127611 4.994847 6.355199 5.336767 7.062796 6.046111 2.618762 1.120954 2.170356 4.864072 7.096399 6.419411 4.598279 6.176496 6.703428 8.094330 6.603273 5.534515 4.487217 3.010830 1.799395 0.000000 2.378290 7.931338 2.926011 4.037883 2.779994 5.042553 6.013153 6.032293 6.935009 6.934021 2.980361 2.197685 1.108814 4.687766 6.752394 5.631892 5.662685 6.779206 6.564460 7.768426 7.767595 6.545992 4.625528 3.130492 3.124140 2.571092 0.000000 2.376827 9.241164 4.109183 5.398641 3.474050 6.521622 7.606437 7.293897 8.396150 8.064597 4.170715 2.192813 1.105840 6.249567 8.391290 7.307966 6.748227 8.108072 7.918866 9.286846 8.789713 7.528482 5.839842 3.816593 2.565957 2.505735 1.793732 0.000000 1.3965685 0.2289710 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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 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 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 H 1S|2S|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 1.22407 0.97350 1.01258 1.07876 0.92287 1.80202 1.78383 1.80289 0.22763 0.22864 0.22757 0.91124 0.68542 0.92231 0.95708 0.54510 0.97805 0.74100 1.22742 0.97674 1.00917 1.06625 0.83363 1.79716 1.80144 1.79911 0.21155 0.21042 0.21078 0.67960 0.73961 0.70984 0.55463 0.62433 0.56129 1.13241 0.85929 0.96675 0.83795 1.26547 1.05497 1.10238 0.43108 0.23024 0.38622 1.15921 0.83110 0.82290 0.74245 0.95862 1.00229 1.13393 0.17092 0.20010 0.38976 1.15925 0.83109 0.82718 0.73593 0.95457 0.96580 1.16185 0.16600 0.14186 0.43717 1.17440 0.81415 0.72915 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17.7242 14.3337 -69.1822 9.4150 8.0158 -18.6488 3.9737 14.2296 -5623.7020 -685.9375 -485.4875 116.2758 167.0960 -28.0429 -38.0480 53.0887 -45.7862 -1002.2353 -933.0521 -192.4665 23.2452 46.2518 -12.8534 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 0 207.61639999999989 AuxInfo=1/0/N:7,8,13,12,9,10,6,11,1,5,4,3,2/E:(1,2)(5,6)/CRV:8.3,12.1/rA:28ClSO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s7;s2s8;s3s4s5;s5;s1s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.882556 0.000000 5.185454 5.801358 0.000000 5.221352 4.012295 2.337418 0.000000 3.232490 6.100301 2.344635 2.355832 0.000000 6.609205 3.320881 2.845603 1.479983 3.739877 0.000000 7.290763 2.860132 4.297780 2.478318 4.788610 1.549099 0.000000 7.607362 2.858089 3.300610 2.515540 4.469345 1.555107 2.583664 0.000000 7.686347 1.893029 5.248402 3.094538 5.260467 2.599263 1.541701 3.118816 0.000000 7.992434 1.899775 4.362908 3.105387 4.917116 2.589055 3.110864 1.534942 2.839404 0.000000 4.474588 5.234167 1.273770 1.391089 1.401025 2.499514 3.760479 3.236038 4.480683 3.981892 0.000000 2.820532 7.461002 2.836047 3.717997 1.461535 4.984199 6.147669 5.587206 6.704913 6.117459 2.488209 0.000000 1.904940 8.541146 3.792358 4.613981 2.500248 5.857709 6.853254 6.720183 7.521556 7.364312 3.490837 1.529709 0.000000 6.697351 4.286856 2.555480 2.083166 3.963437 1.105818 2.172599 2.156238 3.530739 3.507826 2.623903 5.013189 5.732936 0.000000 8.286893 3.030226 4.894433 3.416626 5.737310 2.164303 1.105619 2.819668 2.163008 3.475837 4.588150 7.035202 7.734038 2.456400 0.000000 6.839436 3.837520 4.489103 2.688427 4.741864 2.178687 1.108930 3.530261 2.175941 4.124891 3.868466 6.072205 6.540803 2.493505 1.784257 0.000000 7.369727 3.838261 2.694572 2.719126 4.158202 2.164663 3.515301 1.106713 4.125630 2.172852 2.936419 5.055163 6.277491 2.447547 3.799430 4.328319 0.000000 8.572027 3.037938 4.037382 3.449336 5.473094 2.176482 2.832729 1.107101 3.489585 2.171352 4.166925 6.546514 7.616058 2.446813 2.617762 3.820942 1.786316 0.000000 6.921545 2.473358 5.155503 2.847223 4.689847 2.916060 2.217087 3.540161 1.107006 3.088555 4.180262 6.148915 6.952219 3.916309 3.107338 2.553810 4.384272 4.174704 0.000000 8.403952 2.423516 6.251190 4.088568 6.210089 3.547963 2.191508 4.105433 1.102713 3.804493 5.478901 7.662753 8.373869 4.350507 2.486782 2.525588 5.154479 4.295249 1.782166 0.000000 8.858832 2.425385 5.020604 4.106500 5.729458 3.547827 4.107730 2.194191 3.802107 1.102554 4.810116 6.808646 8.143751 4.336948 4.297213 5.161800 2.537915 2.510422 4.096708 4.666313 0.000000 7.237906 2.477627 4.184484 2.815419 4.254419 2.865927 3.491240 2.195019 3.062567 1.104539 3.583726 5.451316 6.742932 3.855582 4.127169 4.340614 2.535805 3.101628 2.901003 4.083048 1.791163 0.000000 5.047082 3.869890 3.245090 1.020520 2.530424 2.163114 2.607584 3.134044 2.764243 3.289554 2.099694 3.990512 4.818658 2.943481 3.682237 2.700781 3.494861 4.082202 2.186218 3.691170 4.340168 2.797375 0.000000 2.907662 6.036653 3.255583 2.553002 1.021570 4.029600 4.797881 4.870874 5.049314 5.101007 2.117825 2.133406 2.837728 4.419308 5.837073 4.650993 4.750964 5.901262 4.310842 5.914309 5.983524 4.339734 2.308022 0.000000 2.998633 7.833735 3.675271 4.389054 2.120292 5.705661 6.860482 6.133678 7.226472 6.443380 3.267531 1.106296 2.168611 5.872781 7.787075 6.861603 5.563056 7.148566 6.573198 8.200649 7.044484 5.648538 4.520550 2.524542 0.000000 3.802575 7.564283 2.320725 3.881881 2.067769 4.917247 6.247972 5.355256 6.957911 6.061304 2.504358 1.107121 2.151388 4.785300 7.016143 6.271923 4.657653 6.225131 6.552416 7.961075 6.652906 5.529881 4.398915 2.985200 1.794638 0.000000 2.436047 8.446349 3.594295 4.440259 2.760976 5.532495 6.451897 6.552822 7.293457 7.368881 3.402156 2.199001 1.099284 5.248882 7.259789 6.031767 6.184147 7.351716 6.834895 8.088809 8.206273 6.880278 4.740879 3.138890 3.102621 2.546392 0.000000 2.433583 9.531633 4.516011 5.622633 3.457436 6.825242 7.891888 7.593434 8.583182 8.257875 4.411898 2.197039 1.100325 6.640043 8.742276 7.601519 7.046246 8.471082 8.019856 9.455121 8.969498 7.628419 5.872060 3.846304 2.509571 2.533625 1.817603 0.000000 1.3086188 0.2151873 0.2022350 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= 171 171 171 171 171 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= 32701 LenC2= 6006 LenP2D= 19331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.12D-03 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1355.61850682088 -1355.57535664160 0.043150179282 -1355.81419161347 -0.238834971874 -1355.74539748583 0.068794127636 -1355.88231447723 -0.136916991400 -1355.89976002214 -0.017445544901 -1355.89992974154 -0.000169719404 -1355.89997883043 -0.000049088886 -1355.89998413026 -0.000005299837 -1355.90015544679 -0.000171316524 -1355.90015571177 -0.000000264988 -1355.90015568935 0.000000022425 -1355.90015582555 -0.000000136200 -1355.90015584941 -0.000000023865 -1355.90015584974 -0.000000000330 -1355.90015584978 -0.000000000032 -1355.90015584978 -0.000000000004 -1355.90015585 17 1.351514660986e+03 -5.238804472878e+03 1.511942805310e+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. -2.67516189e-01 2.73582424e-01 -1.47573165e-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 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010125625 0.037032847 0.005620350 0.045652281 0.013625725 -0.014455455 -0.006489738 -0.059675415 0.018533396 -0.000176624 -0.012288556 -0.003362334 -0.000869016 -0.007515104 0.009765906 -0.011839551 -0.004418634 0.013301761 -0.004771711 -0.004074268 0.020611592 -0.007443507 -0.021074363 -0.000738749 -0.008646282 0.011338002 0.010451233 -0.010518701 -0.009407386 -0.012294597 0.006321694 0.061951942 -0.020143129 0.006130952 -0.008425348 -0.014826881 0.003044014 -0.034582519 0.004395391 0.003212441 0.011140104 -0.010490465 0.000179110 0.001800369 -0.003982353 -0.000966785 -0.001497810 -0.002644413 -0.000410099 0.003227092 0.001980427 0.000550768 0.003797260 -0.000496383 -0.001900719 0.001333555 -0.000290594 -0.001341503 -0.003075663 -0.002956256 -0.000492475 0.002649734 0.003598008 -0.002051483 0.000259484 -0.000172198 -0.003166584 0.004369931 -0.001806368 0.002816417 0.002222752 -0.001438499 0.000365441 -0.001878693 0.006350518 0.001019795 0.010699516 0.002845384 -0.000234708 0.001028726 -0.005635362 0.002152199 0.001436719 -0.001719929 0.061951942 0.014081889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.91720124869 -1355.91720886676 -0.000007618068 -1355.91720871267 0.000000154088 -1355.91720893389 -0.000000221218 -1355.91720895004 -0.000000016154 -1355.91720895222 -0.000000002173 -1355.91720895238 -0.000000000163 -1355.91720895239 -0.000000000007 -1355.91720895 8 1.351063069263e+03 -5.195884089680e+03 1.490810029355e+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. (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 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 -100.693347 -88.070216 -18.725892 -14.025500 -14.023288 -10.025142 -9.964191 -9.949789 -9.946242 -9.932168 -9.922770 -9.912718 -9.898044 -9.172031 -7.671104 -6.997463 -6.984527 -6.984015 -5.694313 -5.690119 -5.679851 -0.955450 -0.854767 -0.840529 -0.771724 -0.753021 -0.691614 -0.689968 -0.667285 -0.590666 -0.567696 -0.564332 -0.545595 -0.521365 -0.505574 -0.455455 -0.434213 -0.423785 -0.412086 -0.407751 -0.400458 -0.395201 -0.375522 -0.365497 -0.357236 -0.354189 -0.347626 -0.331778 -0.325068 -0.320106 -0.314544 -0.282002 -0.264634 -0.262169 -0.259627 -0.219689 -0.211769 -0.210278 -0.185684 -0.036816 0.005243 0.007799 0.023760 0.032513 0.077169 0.086496 0.095454 0.098379 0.108964 0.118527 0.122534 0.130556 0.134357 0.144736 0.147322 0.156491 0.163636 0.169107 0.179654 0.184627 0.185714 0.188975 0.200513 0.212244 0.224853 0.227423 0.243201 0.255108 0.266619 0.280996 0.284710 0.290172 0.292191 0.299594 0.312856 0.317806 0.325629 0.340511 0.350873 0.370198 0.379265 0.383840 0.395453 0.399297 0.435809 0.451163 0.461486 0.485697 0.492825 0.499898 0.509841 0.544858 0.548085 0.563677 0.582755 0.601470 0.624952 0.636847 0.672772 0.677534 0.696633 0.707293 0.729587 0.760736 0.779379 0.797394 0.809532 0.831600 0.846502 0.863993 0.902489 0.918441 0.945820 0.947787 0.960940 0.984504 1.022619 1.033251 1.063012 1.075948 1.093538 1.099629 1.113369 1.120555 1.129246 1.158224 1.175579 1.189329 1.214315 1.267575 1.320853 1.377848 1.415773 1.496952 1.692664 5.149862 5.165790 5.223522 5.896087 5.906639 5.918917 7.399117 8.633789 22.372349 22.466384 22.479855 22.560854 22.590452 22.599185 22.641295 22.667929 31.469412 31.512962 41.559812 191.637297 217.504379 137.017170 121.096317 29.118167 22.046353 22.045848 15.960499 15.958023 15.958515 15.960286 15.957903 15.957806 15.957366 15.957208 21.398264 18.392867 20.480156 20.496875 20.497672 17.453581 17.459871 17.473516 2.310447 2.211325 1.840276 2.370934 1.668291 1.456865 1.854938 1.960166 1.785056 1.403461 1.761955 1.659339 1.406344 1.496318 1.225606 1.035951 1.258700 1.129183 1.455390 1.306311 1.106891 1.353709 1.344995 1.361699 1.716726 1.766655 1.659442 1.403272 1.348510 1.316808 1.474209 2.283783 1.756542 2.305233 2.132066 2.177402 1.926539 1.855933 2.409509 2.096644 2.005353 2.061731 1.377018 1.372100 1.194438 1.377244 1.206193 1.268504 1.276721 1.486492 1.057494 1.329295 1.312197 1.395422 1.438704 1.338551 1.335076 1.331612 1.472578 1.347152 1.177115 1.297619 1.513408 1.264874 1.988115 1.143589 1.416849 1.267390 1.377553 1.333917 1.531782 1.416553 1.490251 1.655702 1.651623 1.742862 1.690303 1.657793 2.184690 2.850993 2.073472 2.680672 2.141659 2.443372 2.307700 2.257886 2.003567 1.997354 3.038866 2.202641 2.657076 2.180818 2.244759 2.411480 2.797985 2.722372 2.555728 2.585252 2.238165 2.861093 2.463430 2.807281 2.625978 2.748196 2.796156 2.808437 2.807982 2.960942 2.947386 3.098275 2.895606 3.074442 3.111570 3.003372 3.015946 3.012284 2.858500 2.907918 2.769693 2.592669 2.668891 2.761609 2.678257 2.743144 2.691434 2.815161 2.676124 2.729119 2.801146 3.001786 2.894281 3.637414 3.764418 5.124087 13.859278 13.877373 13.877710 16.522270 16.540785 16.547268 29.714504 34.750465 57.396200 57.413433 57.411161 57.406995 57.383684 57.395674 57.371711 57.387619 80.072899 80.074676 105.846168 495.160338 561.684567 1.351063069263D+03 PT2033.400S Sun Mar 4 06:43:38 2018 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H -0.027392 0.246037 -0.266764 -0.411280 -0.380689 -0.060431 -0.383313 -0.372815 -0.755883 -0.748035 0.276483 -0.378109 -0.596003 0.267838 0.222810 0.224261 0.243306 0.224489 0.238932 0.276255 0.273063 0.252578 0.283603 0.286693 0.246249 0.257709 0.293318 0.267090 0.00000 -10.02514 -9.96419 -9.94979 -9.94624 -9.93217 -9.92277 -9.91272 -9.89804 -9.17203 -7.67110 -6.99746 -6.98453 -6.98402 -5.69431 -5.69012 -5.67985 -0.95545 -0.85477 -0.84053 -0.77172 -0.75302 -0.69161 -0.68997 -0.66728 -0.59067 -0.56770 -0.56433 -0.54560 -0.52137 -0.50557 -0.45545 -0.43421 -0.42378 -0.41209 -0.40775 -0.40046 -0.39520 -0.37552 -0.36550 -0.35724 -0.35419 -0.34763 -0.33178 -0.32507 -0.32011 -0.31454 -0.28200 -0.26463 -0.26217 -0.25963 -0.21969 -0.21177 -0.21028 -0.18568 -0.03682 0.00524 0.00780 0.02376 0.03251 0.07717 0.08650 0.09545 0.09838 0.10896 0.11853 0.12253 0.13056 0.13436 0.14474 0.14732 0.15649 0.16364 0.16911 0.17965 0.18463 0.18571 0.18898 0.20051 0.21224 0.22485 0.22742 0.24320 0.25511 0.26662 0.28100 0.28471 0.29017 0.29219 0.29959 0.31286 0.31781 0.32563 0.34051 0.35087 0.37020 0.37927 0.38384 0.39545 0.39930 0.43581 0.45116 0.46149 0.48570 0.49282 0.49990 0.50984 0.54486 0.54809 0.56368 0.58276 0.60147 0.62495 0.63685 0.67277 0.67753 0.69663 0.70729 0.72959 0.76074 0.77938 0.79739 0.80953 0.83160 0.84650 0.86399 0.90249 0.91844 0.94582 0.94779 0.96094 0.98450 1.02262 1.03325 1.06301 1.07595 1.09354 1.09963 1.11337 1.12056 1.12925 1.15822 1.17558 1.18933 1.21431 1.26758 1.32085 1.37785 1.41577 1.49695 1.69266 5.14986 5.16579 5.22352 5.89609 5.90664 5.91892 7.39912 8.63379 22.37235 22.46638 22.47986 22.56085 22.59045 22.59919 22.64130 22.66793 31.46941 31.51296 41.55981 191.63730 217.50438 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|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 -100.69335 -88.07022 -18.72589 -14.02550 -14.02329 -10.02514 -9.96419 -9.94979 -9.94624 -9.93217 -9.92277 -9.91272 -9.89804 -9.17203 -7.67110 -6.99746 -6.98453 -6.98402 -5.69431 -5.69012 -5.67985 -0.95545 -0.85477 -0.84053 -0.77172 -0.75302 -0.69161 -0.68997 -0.66728 -0.59067 -0.56770 -0.56433 -0.54560 -0.52137 -0.50557 -0.45545 -0.43421 -0.42378 -0.41209 -0.40775 -0.40046 -0.39520 -0.37552 -0.36550 -0.35724 -0.35419 -0.34763 -0.33178 -0.32507 -0.32011 -0.31454 -0.28200 -0.26463 -0.26217 -0.25963 -0.21969 -0.21177 -0.21028 -0.18568 -0.03682 0.00524 0.00780 0.02376 0.03251 0.07717 0.08650 0.09545 0.09838 0.10896 0.11853 0.12253 0.13056 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-0.21126 0.18234 0.06128 -0.27847 0.11945 -1.83369 0.36701 -1.07158 -1.63105 -0.16648 0.03384 0.29681 -0.78810 -0.09315 0.06333 -0.05287 -0.06922 0.01332 -0.11882 -0.05785 -0.09467 0.00460 -0.00228 -0.00418 -0.15391 -0.04366 -0.09595 0.00140 -0.03321 -0.02619 -0.07801 -0.09466 0.00273 0.08364 -0.03921 -0.00303 0.00349 -0.00073 -0.00485 -0.00469 0.00026 -0.00542 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 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 H 1S 2S 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 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 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 H 1S|2S|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 1.22405 0.97381 1.01274 1.07850 0.93187 1.80160 1.78308 1.80280 0.22798 0.22930 0.22796 0.90215 0.66806 0.91693 0.97565 0.59226 0.99565 0.74105 1.22735 0.97771 1.00878 1.07162 0.85921 1.79619 1.80045 1.79843 0.21199 0.21096 0.21128 0.66219 0.72100 0.69519 0.57831 0.65005 0.59646 1.13250 0.85924 0.96867 0.85811 1.27518 1.00989 1.10228 0.45602 0.23474 0.42238 1.15911 0.83122 0.81676 0.71626 0.97305 0.96996 1.17971 0.18298 0.14197 0.46261 1.15910 0.83127 0.81663 0.70378 0.96501 0.96754 1.19272 0.15858 0.14949 0.45844 1.17439 0.81416 0.73187 0.57239 0.79608 0.89121 0.89062 0.01391 0.05812 0.07014 1.17428 0.81422 0.72158 0.63603 0.91064 0.87246 0.87966 0.14960 0.10783 0.14414 1.17429 0.81422 0.72421 0.61500 0.91098 0.88131 0.86967 0.14105 0.13914 0.09575 1.17434 0.81424 0.71373 0.78250 0.88247 0.89486 0.85686 0.21339 0.17751 0.19839 1.17435 0.81423 0.71543 0.78354 0.87693 0.85947 0.89613 0.20639 0.19953 0.17318 1.17449 0.81449 0.79289 0.11437 0.84883 0.86099 0.78356 0.09327 0.05473 0.15477 1.17428 0.81432 0.73210 0.60588 0.79475 0.94129 0.91228 0.02096 0.20378 0.13589 1.17451 0.81409 0.73969 0.75636 0.93797 0.67834 0.95560 0.19172 0.09060 0.20926 0.51423 0.21655 0.51020 0.26241 0.51120 0.26708 0.50910 0.23818 0.51093 0.27281 0.51291 0.25763 0.51019 0.22420 0.51055 0.22934 0.51024 0.23280 0.49831 0.21686 0.49349 0.21225 0.51168 0.24709 0.50035 0.23201 0.50887 0.21045 0.50961 0.22443 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H -0.088222 0.181791 -0.319015 -0.433621 -0.402557 -0.012873 -0.410436 -0.365618 -0.708287 -0.699184 0.307622 -0.335539 -0.548132 0.269219 0.227393 0.221722 0.252722 0.216263 0.229463 0.265606 0.260112 0.256964 0.284828 0.294262 0.241234 0.267638 0.280685 0.265958 0.00000 -2.88641133e-01 4.13160558e-01 1.32358676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7337 1.0501 0.3364 1.3245 -103.1783 -98.1670 -90.6596 3.3643 6.6140 2.7900 -5.8433 -0.8320 6.6754 3.3643 6.6140 2.7900 -40.5070 -29.0477 28.2472 18.2308 -85.1687 17.4352 6.3665 -20.9227 11.2905 12.9844 -6040.0698 -788.8688 -451.7687 212.0840 147.5233 7.7863 -25.5699 46.8188 -30.0951 -1099.0716 -987.3929 -205.9569 35.7480 42.5000 -2.0287 0 -1355.917209 8.69E-9 1.116E-5 -4.3443789,-0.618591,4.9629699,2.5012573,4.9173732,2.0743117 C01 [X(C8H15Cl1N2O1S1)] -0.2886411 0.4131606 0.1323587 @ -0.000004597 0.000015894 -0.000007096 -0.000032805 -0.000009935 -0.000000143 -0.000001552 0.000005843 0.000013650 -0.000002393 0.000015458 0.000005767 -0.000002578 -0.000008075 0.000022801 0.000007279 0.000011969 0.000021306 -0.000005741 0.000007835 -0.000014975 0.000008204 0.000002776 -0.000014581 0.000020091 -0.000014760 -0.000028102 0.000027065 0.000019948 0.000029421 -0.000010522 -0.000014937 -0.000016607 -0.000001347 -0.000010581 0.000011614 0.000009240 -0.000024091 -0.000001883 0.000001687 0.000002988 -0.000001428 -0.000000784 0.000009386 0.000003949 -0.000000110 0.000010141 -0.000002176 0.000002083 -0.000002436 0.000010636 0.000000528 0.000002139 0.000010609 -0.000007452 0.000007339 -0.000002727 -0.000003807 0.000013374 -0.000008365 -0.000003558 -0.000004112 -0.000002759 -0.000005668 -0.000008003 -0.000010320 -0.000000441 0.000000190 -0.000002699 0.000003513 -0.000001928 -0.000014259 -0.000001171 -0.000013526 0.000000244 0.000000522 -0.000008530 -0.000006049 0.000001633 0.000002092 0.000001817 0.000002680 -0.000006458 0.000002356 207.61639999999989 AuxInfo=1/0/N:7,8,13,12,9,10,6,11,1,5,4,3,2/E:(1,2)(5,6)/CRV:8.3,12.1/rA:28ClSO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s7;s2s8;s3s4s5;s5;s1s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000266214 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.61639999999989 0 1 AuxInfo=1/0/N:7,8,13,12,9,10,6,11,1,5,4,3,2/E:(1,2)(5,6)/CRV:8.3,12.1/rA:28ClSO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s7;s2s8;s3s4s5;s5;s1s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15361.inp" -scrdir="/scratch/" chk=000266214-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 000266214 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 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000296 0.000081 0.060095 0.010159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.478286e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.0937812749 176 396 176 59 59 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 0 207.61639999999989 AuxInfo=1/0/N:7,8,13,12,9,10,6,11,1,5,4,3,2/E:(1,2)(5,6)/CRV:8.3,12.1/rA:28ClSO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s7;s2s8;s3s4s5;s5;s1s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.882555 0.000000 5.185454 5.801358 0.000000 5.221352 4.012294 2.337417 0.000000 3.232491 6.100301 2.344635 2.355833 0.000000 6.609205 3.320881 2.845602 1.479984 3.739877 0.000000 7.290763 2.860131 4.297779 2.478317 4.788610 1.549099 0.000000 7.607362 2.858089 3.300609 2.515541 4.469345 1.555108 2.583664 0.000000 7.686347 1.893028 5.248402 3.094538 5.260467 2.599264 1.541701 3.118817 0.000000 7.992435 1.899775 4.362908 3.105387 4.917116 2.589055 3.110863 1.534942 2.839404 0.000000 4.474589 5.234167 1.273769 1.391089 1.401026 2.499514 3.760479 3.236039 4.480683 3.981892 0.000000 2.820533 7.461002 2.836047 3.717997 1.461536 4.984199 6.147669 5.587207 6.704913 6.117459 2.488209 0.000000 1.904940 8.541146 3.792358 4.613982 2.500248 5.857710 6.853255 6.720184 7.521557 7.364312 3.490837 1.529709 0.000000 6.697351 4.286856 2.555480 2.083167 3.963437 1.105817 2.172599 2.156238 3.530740 3.507827 2.623903 5.013190 5.732937 0.000000 8.286893 3.030226 4.894433 3.416626 5.737310 2.164303 1.105619 2.819668 2.163008 3.475837 4.588150 7.035203 7.734038 2.456400 0.000000 6.839435 3.837520 4.489102 2.688426 4.741863 2.178687 1.108930 3.530262 2.175942 4.124890 3.868466 6.072204 6.540803 2.493504 1.784257 0.000000 7.369727 3.838261 2.694571 2.719125 4.158202 2.164662 3.515300 1.106712 4.125630 2.172852 2.936419 5.055163 6.277491 2.447547 3.799429 4.328318 0.000000 8.572027 3.037939 4.037382 3.449336 5.473094 2.176482 2.832729 1.107100 3.489585 2.171352 4.166925 6.546514 7.616058 2.446813 2.617762 3.820942 1.786316 0.000000 6.921545 2.473357 5.155503 2.847223 4.689847 2.916060 2.217087 3.540161 1.107007 3.088555 4.180262 6.148915 6.952219 3.916309 3.107338 2.553810 4.384272 4.174704 0.000000 8.403951 2.423516 6.251189 4.088567 6.210089 3.547963 2.191508 4.105433 1.102712 3.804492 5.478901 7.662753 8.373869 4.350507 2.486783 2.525588 5.154479 4.295249 1.782165 0.000000 8.858833 2.425386 5.020604 4.106501 5.729458 3.547827 4.107730 2.194191 3.802107 1.102554 4.810117 6.808646 8.143752 4.336948 4.297213 5.161801 2.537915 2.510422 4.096709 4.666313 0.000000 7.237906 2.477626 4.184483 2.815420 4.254420 2.865928 3.491239 2.195020 3.062567 1.104539 3.583727 5.451317 6.742932 3.855582 4.127168 4.340613 2.535805 3.101628 2.901002 4.083047 1.791163 0.000000 5.047083 3.869889 3.245089 1.020519 2.530424 2.163114 2.607584 3.134044 2.764243 3.289553 2.099695 3.990513 4.818659 2.943481 3.682237 2.700781 3.494860 4.082202 2.186218 3.691170 4.340168 2.797375 0.000000 2.907662 6.036653 3.255583 2.553003 1.021570 4.029601 4.797881 4.870874 5.049314 5.101007 2.117825 2.133406 2.837729 4.419309 5.837073 4.650993 4.750964 5.901262 4.310842 5.914309 5.983525 4.339735 2.308023 0.000000 2.998634 7.833735 3.675272 4.389055 2.120293 5.705662 6.860482 6.133679 7.226473 6.443381 3.267531 1.106296 2.168611 5.872782 7.787075 6.861603 5.563056 7.148566 6.573198 8.200650 7.044485 5.648539 4.520550 2.524543 0.000000 3.802576 7.564282 2.320725 3.881881 2.067770 4.917247 6.247972 5.355256 6.957911 6.061304 2.504358 1.107121 2.151389 4.785300 7.016143 6.271922 4.657653 6.225131 6.552416 7.961075 6.652906 5.529881 4.398915 2.985201 1.794638 0.000000 2.436047 8.446349 3.594295 4.440259 2.760976 5.532495 6.451897 6.552823 7.293458 7.368881 3.402156 2.199001 1.099284 5.248883 7.259789 6.031766 6.184147 7.351717 6.834895 8.088809 8.206274 6.880278 4.740879 3.138890 3.102621 2.546393 0.000000 2.433582 9.531633 4.516011 5.622634 3.457436 6.825242 7.891888 7.593435 8.583182 8.257875 4.411898 2.197039 1.100325 6.640044 8.742276 7.601519 7.046247 8.471082 8.019856 9.455121 8.969498 7.628419 5.872061 3.846304 2.509571 2.533626 1.817603 0.000000 C8H15ClN2OS 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 0 207.61639999999989 AuxInfo=1/0/N:7,8,13,12,9,10,6,11,1,5,4,3,2/E:(1,2)(5,6)/CRV:8.3,12.1/rA:28ClSO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s7;s2s8;s3s4s5;s5;s1s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3086188 0.2151872 0.2022350 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= 32701 LenC2= 6006 LenP2D= 19331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.12D-03 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1355.62933178915 -1355.51373247218 0.115599316971 -1355.80604925734 -0.292316785160 -1355.78222874899 0.023820508355 -1355.87667960406 -0.094450855067 -1355.91648112432 -0.039801520261 -1355.91706149115 -0.000580366834 -1355.91718158987 -0.000120098721 -1355.91719463354 -0.000013043671 -1355.91712940869 0.000065224857 -1355.91712933217 0.000000076511 -1355.91712957456 -0.000000242384 -1355.91712981747 -0.000000242916 -1355.91712985900 -0.000000041530 -1355.91712985939 -0.000000000390 -1355.91712985949 -0.000000000100 -1355.91712985950 -0.000000000003 -1355.91712986 17 1.351063346753e+03 -5.195884629367e+03 1.490810371480e+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= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094531. 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= 7.93D-15 1.15D-09 XBig12= 1.64D+02 4.71D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.93D-15 1.15D-09 XBig12= 5.33D+01 2.00D+00. 84 vectors produced by pass 2 Test12= 7.93D-15 1.15D-09 XBig12= 2.01D-01 7.92D-02. 84 vectors produced by pass 3 Test12= 7.93D-15 1.15D-09 XBig12= 1.44D-04 9.76D-04. 46 vectors produced by pass 4 Test12= 7.93D-15 1.15D-09 XBig12= 6.74D-09 5.69D-06. 3 vectors produced by pass 5 Test12= 7.93D-15 1.15D-09 XBig12= 5.27D-13 9.75D-08. 1 vectors produced by pass 6 Test12= 7.93D-15 1.15D-09 XBig12= 2.11D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.730 1.708 126.660 -2.099 -2.205 98.662 212.817 0.531 242.178 -5.038 4.251 163.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228.300S Sun Mar 4 06:48:54 2018 -100.69335 -88.07019 -18.72590 -14.02550 -14.02329 -10.02515 -9.96419 -9.94979 -9.94624 -9.93216 -9.92275 -9.91271 -9.89805 -9.17203 -7.67108 -6.99747 -6.98453 -6.98402 -5.69429 -5.69010 -5.67983 -0.95545 -0.85477 -0.84053 -0.77173 -0.75301 -0.69162 -0.68996 -0.66728 -0.59067 -0.56769 -0.56433 -0.54559 -0.52136 -0.50557 -0.45546 -0.43421 -0.42378 -0.41208 -0.40775 -0.40046 -0.39520 -0.37552 -0.36550 -0.35725 -0.35419 -0.34763 -0.33178 -0.32507 -0.32010 -0.31454 -0.28200 -0.26464 -0.26215 -0.25963 -0.21969 -0.21177 -0.21028 -0.18566 -0.03682 0.00524 0.00780 0.02378 0.03251 0.07717 0.08650 0.09546 0.09838 0.10897 0.11853 0.12254 0.13055 0.13436 0.14474 0.14732 0.15649 0.16364 0.16910 0.17966 0.18463 0.18572 0.18897 0.20052 0.21225 0.22486 0.22742 0.24322 0.25510 0.26661 0.28099 0.28471 0.29018 0.29219 0.29962 0.31285 0.31781 0.32564 0.34049 0.35088 0.37019 0.37926 0.38383 0.39546 0.39928 0.43581 0.45116 0.46150 0.48571 0.49280 0.49991 0.50983 0.54487 0.54808 0.56371 0.58274 0.60149 0.62498 0.63687 0.67278 0.67754 0.69662 0.70729 0.72959 0.76076 0.77939 0.79739 0.80952 0.83161 0.84650 0.86399 0.90251 0.91845 0.94580 0.94779 0.96095 0.98450 1.02262 1.03325 1.06300 1.07595 1.09354 1.09963 1.11337 1.12056 1.12924 1.15823 1.17558 1.18932 1.21431 1.26758 1.32085 1.37783 1.41575 1.49695 1.69265 5.14988 5.16585 5.22358 5.89609 5.90664 5.91891 7.39914 8.63379 22.37235 22.46639 22.47986 22.56087 22.59045 22.59919 22.64130 22.66794 31.46941 31.51296 41.55981 191.63733 217.50438 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H -0.088215 0.181986 -0.319032 -0.433637 -0.402569 -0.012479 -0.410641 -0.365790 -0.708385 -0.699276 0.307582 -0.335458 -0.548177 0.269147 0.227400 0.221739 0.252802 0.216260 0.229475 0.265612 0.260103 0.256977 0.284811 0.294265 0.241227 0.267604 0.280708 0.265960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O N N C C C C C C C C -0.088215 0.181986 -0.319032 -0.148826 -0.108304 0.256669 0.038499 0.103271 -0.213298 -0.182196 0.307582 0.173373 -0.001509 0.00000 2.97073445e-01 -4.26878206e-01 3.13164577e-02 1.52729894e+02 1.70799019e+00 1.26659936e+02 -2.09898299e+00 -2.20476698e+00 9.86622664e+01 -11.4500 -5.8064 0.0014 0.0019 0.0030 14.0663 26.5781 34.4068 44.2107 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 26.2491 33.2211 43.9894 68.0875 91.1799 100.1378 157.5144 196.8604 222.5585 240.2671 286.8333 329.4252 348.1083 359.1231 388.2486 437.6940 448.7236 490.1332 538.2120 595.0757 601.7096 628.3147 640.2550 696.4186 715.0574 780.1531 804.0151 852.4551 912.3587 929.7681 941.1343 954.6917 973.5831 987.3891 1039.6893 1051.9139 1076.1939 1100.8276 1136.7720 1143.5532 1160.7176 1175.9252 1199.4599 1217.8621 1236.6921 1249.9635 1269.8546 1296.7288 1301.9287 1313.5051 1337.5013 1350.1496 1367.3491 1373.8886 1435.3143 1439.9559 1441.0575 1443.1405 1447.7021 1453.8864 1463.2085 1503.4667 1623.3576 2979.9767 2990.6191 2991.6946 2994.8010 3015.1585 3024.9946 3051.2641 3053.0293 3055.6073 3064.4973 3081.4003 3093.0607 3153.1429 3544.8180 3552.7444 5.5465 4.9676 10.0250 5.8817 4.8620 3.3415 3.7424 3.5976 3.2725 4.1166 2.0309 1.5430 1.8475 2.8942 3.1850 2.6055 2.8771 2.4823 1.3501 4.1242 4.9149 4.0212 2.8647 3.7719 8.7271 1.6272 2.7021 2.1599 2.1839 2.1260 1.7550 2.2808 2.1065 2.3300 1.8880 2.1693 2.0068 1.2290 1.6038 1.6805 1.1927 1.5166 1.4714 1.4118 1.3639 1.4190 1.2367 1.2067 1.1916 1.6479 1.4277 1.4151 1.3165 1.2997 1.1863 1.1036 1.0944 1.0932 1.2132 1.0888 1.2867 2.3224 5.0947 1.0630 1.0603 1.0656 1.0593 1.0618 1.0853 1.0990 1.0931 1.0989 1.0659 1.0994 1.1045 1.1118 1.0774 1.0768 0.0023 0.0032 0.0114 0.0161 0.0238 0.0197 0.0547 0.0821 0.0955 0.1400 0.0984 0.0987 0.1319 0.2199 0.2829 0.2941 0.3413 0.3513 0.2304 0.8605 1.0484 0.9353 0.6919 1.0778 2.6291 0.5835 1.0292 0.9247 1.0711 1.0829 0.9159 1.2248 1.1764 1.3384 1.2024 1.4143 1.3694 0.8775 1.2211 1.2948 0.9468 1.2356 1.2472 1.2338 1.2290 1.3062 1.1749 1.1955 1.1901 1.6751 1.5048 1.5198 1.4502 1.4454 1.4399 1.3482 1.3390 1.3415 1.4982 1.3560 1.6231 3.0929 7.9104 5.5617 5.5872 5.6193 5.5978 5.6872 5.8514 6.0283 6.0028 6.0452 5.8979 6.1501 6.2259 6.5128 7.9767 8.0080 0.6256 1.8883 0.5478 14.9950 7.5799 7.4296 6.0574 0.4273 1.6425 7.9917 2.9669 6.1860 24.5810 2.4385 0.8568 4.3361 4.2794 10.8981 201.4856 35.8687 6.9733 0.9708 6.5927 5.9787 10.9569 0.7269 9.6504 13.3157 11.0013 3.1188 17.2707 24.8048 10.2225 5.0082 2.5842 0.2854 7.3444 2.3100 5.6380 3.7088 7.0563 5.7996 1.1514 65.8518 176.3759 4.4928 20.0858 14.0216 22.0848 39.3325 13.5014 0.5995 5.9425 0.5624 56.6057 14.9257 20.4648 13.9856 52.4526 20.0075 5.7510 657.0535 157.9627 27.9638 28.0535 36.9120 47.6739 25.9566 18.6953 12.0385 6.6228 36.3606 22.7032 26.1531 18.2455 16.1952 20.5339 16.1310 17 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.07 0.19 -0.04 0.11 0.02 0.02 -0.09 -0.09 0.01 -0.09 -0.04 -0.02 -0.07 -0.15 0.05 -0.11 0.04 0.03 -0.13 -0.04 0.05 -0.01 0.14 -0.03 -0.02 -0.09 -0.01 0.12 0.11 0.00 -0.09 -0.09 -0.04 -0.06 -0.20 -0.06 0.11 -0.08 0.09 -0.19 0.08 0.06 -0.15 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