Gaussian 09 GINC-KIMIK2026 CBGUSER 000278860 EM64L-G09RevD.01 21-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 231.61619999999988 0 1 AuxInfo=1/0/N:14,16,17,13,15,11,10,7,9,8,12,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28ClNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s6;s7;s5;s9s10;s1s8;s8;s9;s12;s13;s15s16;s2;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21069.inp" -scrdir="/scratch/" chk=000278860.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 000278860 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 R29 R30 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 17 12 4 6 18 5 6 5 7 10 8 9 19 12 13 11 14 11 20 21 15 16 22 23 24 25 17 26 17 27 28 1.7261 1.4037 1.4258 1.0034 1.4075 1.3481 1.4389 1.4063 1.4102 1.465 1.3888 1.0839 1.4029 1.4076 1.4293 1.4948 1.3807 1.089 1.0888 1.3964 1.3963 1.0942 1.0999 1.0975 1.0998 1.3978 1.0903 1.3994 1.0901 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 2 2 5 3 3 4 2 2 3 4 4 9 6 6 12 7 7 11 5 5 11 9 9 10 1 1 8 8 8 16 9 9 9 23 23 24 12 12 17 13 13 17 15 15 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 6 18 18 6 5 7 7 4 10 10 3 8 8 9 19 19 12 13 13 11 14 14 11 20 20 10 21 21 8 15 15 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 16 28 28 106.5148 126.3153 127.1331 106.0775 105.8512 132.1765 121.9713 109.7308 130.6018 119.6674 111.8182 123.0127 125.1286 117.0892 120.8942 122.0165 123.0426 118.6885 118.2539 121.2582 120.4635 118.2783 118.01 119.6873 122.3027 122.0039 118.2771 119.719 120.0155 118.1366 121.8454 120.3889 119.1238 120.4837 111.1443 112.9437 111.2086 107.0164 107.1911 107.0353 119.0224 120.3603 120.6159 120.3239 119.7269 119.9485 120.1592 119.7639 120.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 4 4 18 18 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 3 3 4 4 19 19 6 6 13 13 6 6 12 12 7 7 14 14 7 7 7 11 11 11 5 5 20 20 1 1 8 8 8 8 22 22 12 12 26 26 13 13 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 7 5 7 3 8 3 8 4 10 2 8 3 10 3 10 9 19 9 19 11 20 11 20 12 13 12 13 11 14 11 14 1 15 1 15 16 22 16 22 10 21 10 21 23 24 25 23 24 25 9 21 9 21 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -0.6097 179.7638 -178.5233 1.8502 0.9157 178.7073 178.807 -3.4014 0.4004 -179.6537 -0.8088 -178.5445 0.1489 -179.8038 179.8226 -0.1301 179.6655 -0.4632 0.0891 179.9604 -179.8403 0.2075 0.1011 -179.8512 45.7064 -135.7342 -136.8006 41.7588 -0.0251 179.9145 -179.8948 0.0448 0.0361 179.441 -178.5292 0.8756 -179.4732 -0.1604 -0.8441 178.4687 0.0014 179.9317 -179.9395 -0.0091 -119.8045 0.49 120.855 60.1368 -179.5687 -59.2036 -0.0399 -179.9693 179.911 -0.0184 179.0969 -0.485 -0.3187 -179.9006 0.272 179.9899 -179.0314 0.6865 -0.2815 -179.9674 179.2993 -0.3866 0.3034 179.9884 -179.4139 0.2711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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= 8256 NPrTT= 42005 LenC2= 7253 LenP2D= 23854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.01D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00833 0.01281 0.01518 0.01643 0.01737 0.01767 0.01782 0.01923 0.02017 0.02024 0.02055 0.02072 0.02098 0.02109 0.02117 0.02120 0.02126 0.02128 0.02146 0.02179 0.02708 0.04492 0.07144 0.07244 0.14785 0.15299 0.15988 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16019 0.16062 0.17363 0.21944 0.22317 0.22714 0.23475 0.24361 0.24707 0.24976 0.25075 0.25146 0.25522 0.26868 0.32907 0.33698 0.33752 0.34008 0.34328 0.34600 0.34794 0.34817 0.34889 0.34951 0.35168 0.35648 0.36187 0.38624 0.39659 0.40542 0.41439 0.41603 0.42313 0.43463 0.44122 0.44735 0.45598 0.45915 0.46338 0.46899 0.47541 0.49974 0.53666 0.69210 RFO step: Lambda=-7.53127090D-07. 1 2 3 0.00190004 0.00000171 0.00000000 0.00000400 0.00000389 0.00000389 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.49447 2.64022 2.65597 1.92803 2.65148 2.56326 2.71554 2.66725 2.67606 2.78263 2.66910 2.07037 2.68360 2.70379 2.71297 2.87096 2.65597 2.06758 2.07264 2.66087 2.65303 2.06756 2.09125 2.08570 2.09107 2.66602 2.06657 2.67552 2.06883 2.06872 1.88402 2.22402 2.17513 1.84295 1.82925 2.31400 2.13993 1.92508 2.27354 2.08457 1.94347 2.20172 2.13800 2.05285 2.12699 2.10334 2.23082 2.02940 2.02297 2.09230 2.10709 2.08380 2.05933 2.09970 2.12416 2.13739 2.06371 2.08208 2.13461 2.00201 2.14657 2.13090 2.02791 2.12438 1.94150 1.95027 1.94182 1.87936 1.86739 1.87983 2.08473 2.08875 2.10971 2.09692 2.08879 2.09748 2.08429 2.08857 2.11033 0.00141 -3.14056 3.14082 -0.00116 -0.00101 3.14055 -3.14049 0.00107 0.00080 3.14119 0.00012 -3.14145 -0.00139 3.14125 3.14053 0.00000 -3.14099 0.00055 0.00016 -3.14148 -3.14042 0.00092 -0.00012 3.14121 -0.00156 3.13974 3.14000 -0.00188 -0.00019 3.14075 3.14145 -0.00079 0.00071 3.14148 -3.14060 0.00017 -3.14140 0.00026 -0.00006 -3.14158 0.00007 3.14159 -3.14088 0.00064 -2.09361 0.00747 2.10936 1.04734 -3.13477 -1.03287 0.00008 -3.14143 -3.14124 0.00043 3.14063 -0.00079 -0.00020 3.14157 -0.00003 3.14117 3.14149 -0.00050 0.00010 -3.14156 3.14152 -0.00014 0.00001 -3.14152 -3.14119 0.00047 0.00018 0.00006 -0.00008 0.00000 0.00009 0.00011 0.00007 -0.00014 -0.00010 0.00006 0.00009 -0.00004 0.00010 -0.00008 -0.00015 0.00005 0.00006 -0.00004 -0.00001 -0.00011 -0.00004 0.00002 -0.00005 -0.00005 -0.00004 -0.00002 -0.00001 -0.00009 -0.00003 -0.00001 -0.00005 0.00002 0.00002 -0.00010 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00011 0.00012 -0.00023 -0.00001 0.00006 -0.00005 0.00016 -0.00014 -0.00002 0.00001 -0.00007 0.00006 -0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00003 0.00013 -0.00010 -0.00002 0.00003 -0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00006 -0.00004 -0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00003 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00081 0.00004 -0.00010 0.00003 0.00007 0.00008 -0.00003 -0.00004 -0.00003 0.00009 0.00007 0.00001 0.00001 0.00007 -0.00006 0.00008 0.00009 -0.00001 0.00001 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00014 0.00001 -0.00021 0.00006 -0.00006 0.00004 0.00002 -0.00003 0.00003 0.00000 -0.00013 0.00030 -0.00018 0.00001 0.00009 -0.00011 0.00036 -0.00012 -0.00024 -0.00004 -0.00005 0.00009 -0.00001 0.00007 -0.00006 0.00002 0.00003 -0.00005 0.00010 -0.00033 0.00023 0.00009 -0.00015 0.00006 -0.00003 -0.00007 0.00001 0.00005 0.00002 0.00004 -0.00007 0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00007 -0.00125 -0.00076 0.00059 0.00108 0.00100 0.00080 -0.00076 -0.00096 -0.00054 0.00020 -0.00027 -0.00009 0.00113 0.00048 0.00070 0.00005 -0.00069 -0.00038 -0.00012 0.00018 -0.00076 -0.00056 0.00004 0.00024 0.00005 0.00017 -0.00017 -0.00005 0.00010 0.00015 -0.00020 -0.00015 -0.00007 0.00014 -0.00019 0.00002 -0.00007 -0.00024 0.00003 -0.00014 -0.00002 -0.00011 -0.00006 -0.00016 0.00002 0.00001 0.00002 0.00007 0.00006 0.00007 -0.00005 0.00005 -0.00026 -0.00016 0.00012 0.00006 -0.00008 -0.00013 -0.00004 0.00002 0.00014 0.00020 0.00007 -0.00005 0.00012 0.00001 -0.00001 0.00010 -0.00007 0.00005 0.00021 0.00007 -0.00024 0.00004 0.00018 0.00013 0.00027 -0.00029 -0.00020 0.00001 0.00020 -0.00009 0.00008 -0.00022 -0.00032 0.00017 0.00013 -0.00009 -0.00002 -0.00014 -0.00004 0.00008 -0.00012 -0.00013 -0.00012 -0.00002 0.00000 -0.00011 -0.00007 -0.00003 -0.00038 0.00017 0.00021 -0.00057 0.00010 -0.00005 -0.00004 0.00014 -0.00022 0.00007 0.00071 -0.00016 -0.00055 -0.00004 0.00034 -0.00031 -0.00017 -0.00005 0.00021 0.00005 -0.00024 0.00019 -0.00009 0.00034 -0.00024 0.00005 0.00016 -0.00021 0.00002 0.00023 -0.00025 -0.00003 -0.00009 0.00011 -0.00009 -0.00019 -0.00020 0.00023 0.00016 0.00013 0.00007 -0.00008 0.00001 -0.00010 -0.00002 0.00012 0.00009 -0.00025 0.00017 -0.00033 -0.00069 -0.00040 -0.00075 0.00006 0.00045 0.00012 0.00052 -0.00047 -0.00003 0.00025 -0.00012 0.00050 0.00012 0.00081 0.00043 0.00024 0.00033 -0.00017 -0.00008 -0.00090 -0.00045 -0.00042 0.00002 -0.00162 -0.00163 -0.00119 -0.00119 -0.00007 0.00012 -0.00016 0.00003 -0.00057 -0.00030 -0.00056 -0.00030 0.00014 0.00029 0.00014 0.00028 0.00006 0.00016 -0.00013 -0.00002 -0.00064 -0.00054 -0.00064 -0.00045 -0.00035 -0.00045 0.00019 0.00009 -0.00026 -0.00036 0.00050 0.00051 0.00025 0.00026 0.00007 0.00029 -0.00009 0.00013 -0.00003 0.00017 -0.00004 0.00016 -0.00012 -0.00033 -0.00034 -0.00055 0.00101 0.00011 -0.00035 0.00008 0.00025 0.00021 0.00025 -0.00033 -0.00024 0.00010 0.00027 -0.00008 0.00009 -0.00015 -0.00038 0.00025 0.00022 -0.00010 -0.00001 -0.00023 -0.00005 0.00008 -0.00013 -0.00014 -0.00012 -0.00001 -0.00001 -0.00011 -0.00007 -0.00003 -0.00023 0.00021 0.00002 -0.00050 0.00003 -0.00001 -0.00002 0.00012 -0.00019 0.00007 0.00058 0.00015 -0.00073 -0.00002 0.00044 -0.00041 0.00019 -0.00017 -0.00002 0.00001 -0.00029 0.00028 -0.00011 0.00041 -0.00030 0.00007 0.00018 -0.00025 0.00012 -0.00010 -0.00002 0.00007 -0.00024 0.00017 -0.00013 -0.00026 -0.00020 0.00027 0.00017 0.00018 0.00000 -0.00005 0.00004 -0.00008 -0.00004 0.00012 0.00005 -0.00029 0.00024 -0.00159 -0.00145 0.00018 0.00032 0.00106 0.00126 -0.00064 -0.00045 -0.00101 0.00016 -0.00002 -0.00021 0.00163 0.00060 0.00151 0.00048 -0.00045 -0.00006 -0.00029 0.00010 -0.00165 -0.00101 -0.00039 0.00026 -0.00158 -0.00146 -0.00136 -0.00124 0.00003 0.00027 -0.00036 -0.00012 -0.00064 -0.00016 -0.00075 -0.00027 0.00007 0.00005 0.00017 0.00014 0.00004 0.00005 -0.00019 -0.00019 -0.00062 -0.00053 -0.00062 -0.00038 -0.00029 -0.00038 0.00014 0.00013 -0.00051 -0.00052 0.00062 0.00057 0.00018 0.00013 0.00003 0.00031 0.00005 0.00033 0.00004 0.00013 0.00008 0.00017 -0.00013 -0.00023 -0.00042 -0.00051 3.49549 2.64033 2.65562 1.92810 2.65173 2.56347 2.71579 2.66691 2.67582 2.78273 2.66938 2.07029 2.68369 2.70365 2.71259 2.87121 2.65619 2.06748 2.07263 2.66064 2.65298 2.06764 2.09113 2.08556 2.09095 2.66601 2.06656 2.67541 2.06876 2.06870 1.88379 2.22423 2.17516 1.84245 1.82929 2.31399 2.13991 1.92520 2.27335 2.08464 1.94405 2.20187 2.13727 2.05283 2.12743 2.10292 2.23101 2.02923 2.02294 2.09231 2.10680 2.08408 2.05922 2.10011 2.12386 2.13746 2.06390 2.08183 2.13473 2.00191 2.14655 2.13097 2.02767 2.12455 1.94137 1.95001 1.94162 1.87963 1.86756 1.88000 2.08473 2.08870 2.10975 2.09684 2.08875 2.09760 2.08434 2.08828 2.11056 -0.00017 3.14118 3.14100 -0.00084 0.00005 -3.14137 -3.14113 0.00063 -0.00021 3.14136 0.00010 3.14153 0.00024 -3.14133 -3.14114 0.00047 -3.14144 0.00049 -0.00013 -3.14138 3.14112 -0.00010 -0.00050 3.14147 -0.00314 3.13828 3.13864 -0.00313 -0.00016 3.14102 3.14109 -0.00091 0.00008 3.14132 -3.14134 -0.00010 -3.14133 0.00031 0.00011 -3.14144 0.00012 -3.14154 -3.14107 0.00045 -2.09423 0.00694 2.10875 1.04696 -3.13506 -1.03325 0.00023 -3.14130 3.14143 -0.00009 3.14125 -0.00022 -0.00002 -3.14149 0.00000 3.14147 3.14154 -0.00017 0.00014 -3.14143 -3.14159 0.00003 -0.00013 3.14144 3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000053 0.007603 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.735788e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 17 12 4 6 18 5 6 5 7 10 8 9 19 12 13 11 14 11 20 21 15 16 22 23 24 25 17 26 17 27 28 1.8492 1.3971 1.4055 1.0203 1.4031 1.3564 1.437 1.4114 1.4161 1.4725 1.4124 1.0956 1.4201 1.4308 1.4356 1.5192 1.4055 1.0941 1.0968 1.4081 1.4039 1.0941 1.1066 1.1037 1.1065 1.4108 1.0936 1.4158 1.0948 1.0947 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 6 5 2 2 5 3 3 4 2 2 3 4 4 9 6 6 12 7 7 11 5 5 11 9 9 10 1 1 8 8 8 16 9 9 9 23 23 24 12 12 17 13 13 17 15 15 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 6 18 18 6 5 7 7 4 10 10 3 8 8 9 19 19 12 13 13 11 14 14 11 20 20 10 21 21 8 15 15 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 16 28 28 107.9467 127.4272 124.626 105.5933 104.8086 132.5822 122.6092 110.2988 130.2641 119.4371 111.3526 126.1491 122.4982 117.6199 121.8678 120.5123 127.8163 116.2762 115.9075 119.8798 120.7275 119.3927 117.9907 120.3039 121.7053 122.4632 118.2421 119.2947 122.3043 114.7065 122.9893 122.0916 116.1904 121.718 111.2397 111.742 111.2581 107.6794 106.9935 107.7061 119.4462 119.6765 120.8774 120.1446 119.6786 120.1768 119.4209 119.6663 120.9128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 18 18 4 4 18 18 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 3 3 4 4 19 19 6 6 13 13 6 6 12 12 7 7 14 14 7 7 7 11 11 11 5 5 20 20 1 1 8 8 8 8 22 22 12 12 26 26 13 13 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 7 5 7 3 8 3 8 4 10 2 8 3 10 3 10 9 19 9 19 11 20 11 20 12 13 12 13 11 14 11 14 1 15 1 15 16 22 16 22 10 21 10 21 23 24 25 23 24 25 9 21 9 21 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 0.081 180.0591 179.9555 -0.0663 -0.0577 -180.0595 -179.9366 0.0616 0.046 179.9771 0.0067 180.0084 -0.0797 -180.0194 -180.0606 -0.0003 -179.9656 0.0315 0.0093 -179.9936 180.0674 0.0525 -0.0068 179.9783 -0.0895 179.8941 179.9085 -0.1079 -0.0111 179.9517 179.9917 -0.0455 0.0408 179.9936 -179.9429 0.0099 -179.989 0.0151 -0.0034 -179.9993 0.0043 -180.0001 -179.959 0.0366 -119.9551 0.4279 120.8577 60.0079 -179.6091 -59.1793 0.0049 -179.9907 180.02 0.0244 179.9447 -0.0453 -0.0114 -180.0014 -0.0015 179.9756 179.9942 -0.0287 0.0059 -179.9979 -180.0042 -0.008 0.0003 180.0041 180.0233 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.61619999999988 AuxInfo=1/0/N:14,16,17,13,15,11,10,7,9,8,12,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28ClNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s6;s7;s5;s9s10;s1s8;s8;s9;s12;s13;s15s16;s2;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035924 0.000000 4.229947 2.297663 0.000000 4.224904 1.403697 2.327892 0.000000 4.804880 2.268109 1.407493 1.438942 0.000000 3.076699 1.425820 1.348137 2.267419 2.202154 0.000000 5.180422 2.568801 3.661733 1.406282 2.488194 3.658443 0.000000 2.714782 2.540720 2.497316 3.675070 3.628445 1.464996 5.026804 0.000000 6.383016 3.751059 4.187896 2.384317 2.800648 4.577629 1.388759 6.025293 0.000000 6.123062 3.603585 2.559872 2.463285 1.410152 3.588939 2.881717 4.976158 2.457856 0.000000 6.777461 4.145024 3.752498 2.770971 2.392411 4.542597 2.455918 5.996627 1.429305 1.380713 0.000000 1.726078 3.144721 3.677382 4.438954 4.664227 2.521023 5.667422 1.402882 6.798954 6.037244 6.947426 0.000000 4.009603 3.685231 3.035623 4.657614 4.327926 2.471340 6.029610 1.407631 6.901811 5.535858 6.685708 2.412282 0.000000 7.563783 5.059878 5.682536 3.771093 4.294048 6.017756 2.503586 7.445235 1.494784 3.797209 2.510308 8.138813 8.352697 0.000000 2.683772 4.498272 4.871600 5.812319 5.975284 3.803060 7.042304 2.446492 8.182870 7.331666 8.300226 1.396419 2.806591 9.523673 0.000000 4.504046 4.885305 4.395830 5.975247 5.708384 3.759652 7.333057 2.433033 8.264220 6.916812 8.076439 2.778305 1.396308 9.703989 2.424316 0.000000 3.984277 5.214768 5.155492 6.461157 6.408427 4.279373 7.771107 2.814916 8.829151 7.706410 8.793090 2.407819 2.425065 10.228749 1.397755 1.399363 0.000000 2.684939 1.003387 3.259174 2.155319 3.244072 2.183351 2.951545 2.862569 4.285028 4.531827 4.915717 3.078971 4.075603 5.428609 4.351122 5.101026 5.213873 0.000000 5.200198 2.907401 4.499274 2.172078 3.471359 4.221082 1.083948 5.447862 2.167890 3.965641 3.449774 5.890316 6.535756 2.746221 7.225724 7.758479 8.058584 2.917960 0.000000 6.761899 4.434335 2.868135 3.450961 2.166965 4.115284 3.970718 5.364842 3.456486 1.089049 2.167830 6.501854 5.717120 4.677864 7.712469 7.054474 7.947004 5.409447 5.054617 0.000000 7.825201 5.233026 4.678673 3.859129 3.386613 5.574698 3.422235 7.014378 2.168628 2.140667 1.088820 7.992279 7.632779 2.677255 9.334940 9.023115 9.790157 6.000177 4.327440 2.502597 0.000000 4.876392 3.905665 2.787868 4.607493 4.041217 2.663872 5.954138 2.162848 6.658338 5.082370 6.282283 3.403590 1.094188 8.114491 3.900660 2.167264 3.419106 4.471581 6.579859 5.138892 7.154188 0.000000 7.995548 5.710648 6.170858 4.407137 4.785266 6.594378 3.231625 8.030112 2.151830 4.131057 2.819400 8.672898 8.979952 1.099927 10.068779 10.331956 10.822250 6.111033 3.506966 4.895202 2.722210 8.760995 0.000000 7.489471 5.148577 6.182275 4.031883 4.859705 6.291610 2.633316 7.649994 2.172058 4.624512 3.450898 8.207273 8.642532 1.097474 9.571603 9.945297 10.361730 5.314792 2.415905 5.588251 3.754684 8.506417 1.766584 0.000000 8.409321 5.716214 6.171955 4.412767 4.786385 6.600784 3.238211 8.030454 2.152510 4.127875 2.813873 8.838553 8.809307 1.099771 10.205984 10.176736 10.808702 6.124415 3.517599 4.890393 2.711617 8.456031 1.770423 1.766674 0.000000 2.822024 5.199026 5.793733 6.532292 6.817581 4.682021 7.675803 3.430957 8.867254 8.178750 9.079934 2.162853 3.896881 10.148024 1.090335 3.416099 2.166762 4.904599 7.751670 8.605040 10.124123 4.990896 10.656551 10.116734 10.892044 0.000000 5.594033 5.794570 5.079593 6.797277 6.406426 4.626251 8.154673 3.418494 9.009881 7.517443 8.722961 3.868370 2.155798 10.457150 3.411134 1.090083 2.160913 6.061913 8.627767 7.542737 9.617621 2.491947 11.105640 10.748312 10.852786 4.316378 0.000000 4.841260 6.283542 6.222036 7.545895 7.492015 5.369472 8.845848 3.905087 9.916681 8.778081 9.878854 3.397558 3.412167 11.310900 2.157570 2.162350 1.090174 6.228732 9.102446 8.984555 10.870489 4.318979 11.906664 11.425343 11.889036 2.494254 2.489901 0.000000 1.1160536 0.2202657 0.1920904 -9.94255 -9.93708 -9.92307 -9.92281 -9.92040 -9.91799 -9.91517 -9.91119 -9.90383 -9.89977 -9.89471 -9.88690 -9.20031 -7.02543 -7.01241 -7.01150 -0.93140 -0.84380 -0.80654 -0.78208 -0.77585 -0.72104 -0.69007 -0.67999 -0.67265 -0.62236 -0.58460 -0.57050 -0.56047 -0.53905 -0.52791 -0.49571 -0.46976 -0.45284 -0.43463 -0.43066 -0.41381 -0.39958 -0.39516 -0.39254 -0.38965 -0.37701 -0.37307 -0.36591 -0.33983 -0.33085 -0.32797 -0.32081 -0.30872 -0.30650 -0.29617 -0.28325 -0.27007 -0.24742 -0.23016 -0.21684 -0.20422 -0.19302 -0.07182 -0.05008 -0.02962 -0.01501 0.01161 0.01687 0.06494 0.08992 0.09536 0.10288 0.11391 0.11594 0.12832 0.13566 0.13658 0.14494 0.15464 0.15512 0.16253 0.17210 0.18333 0.18499 0.19517 0.20255 0.20504 0.21888 0.23377 0.24115 0.24783 0.25143 0.26013 0.26407 0.26720 0.27987 0.28758 0.30735 0.31973 0.32726 0.33172 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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AuxInfo=1/0/N:14,16,17,13,15,11,10,7,9,8,12,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28ClNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s6;s7;s5;s9s10;s1s8;s8;s9;s12;s13;s15s16;s2;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073796 0.000000 4.691273 2.281123 0.000000 4.433770 1.397144 2.330796 0.000000 5.221928 2.245726 1.403100 1.437002 0.000000 3.335217 1.405481 1.356417 2.266610 2.198121 0.000000 5.311095 2.571553 3.671594 1.411447 2.498646 3.661254 0.000000 2.871063 2.566180 2.480797 3.695418 3.619365 1.472502 5.054832 0.000000 6.674263 3.777461 4.225216 2.415696 2.840959 4.611705 1.412429 6.074239 0.000000 6.618623 3.588539 2.557815 2.463851 1.416108 3.591165 2.893951 4.966775 2.490488 0.000000 7.211898 4.147992 3.773580 2.781998 2.418459 4.562320 2.465034 6.016730 1.435641 1.405476 0.000000 1.849196 3.172316 3.817222 4.519392 4.789468 2.597919 5.737563 1.420099 6.932335 6.188927 7.101728 0.000000 4.162251 3.802647 2.838079 4.700264 4.212800 2.465927 6.108679 1.430786 6.940911 5.371606 6.610527 2.416475 0.000000 7.810175 5.107862 5.744072 3.823466 4.359419 6.071941 2.548706 7.517626 1.519244 3.862117 2.551488 8.279567 8.440275 0.000000 2.752966 4.577259 4.963604 5.910466 6.071989 3.878328 7.144822 2.485327 8.325916 7.442447 8.433721 1.408074 2.813904 9.685119 0.000000 4.644123 5.031659 4.240706 6.044274 5.616290 3.781459 7.442709 2.480424 8.326892 6.764219 8.013887 2.798508 1.403923 9.818359 2.440755 0.000000 4.089276 5.353233 5.136108 6.563535 6.421514 4.342990 7.900002 2.875092 8.949314 7.693251 8.838766 2.434375 2.443757 10.386981 1.410799 1.415824 0.000000 2.335538 1.020268 3.250839 2.173848 3.244011 2.155442 2.981079 2.875145 4.338929 4.542765 4.946637 2.999704 4.264695 5.502348 4.378527 5.327357 5.380852 0.000000 5.167233 2.936897 4.526747 2.196671 3.496411 4.240926 1.095594 5.502846 2.183263 3.989543 3.463184 5.939895 6.702114 2.768731 7.335723 7.965506 8.248714 2.970641 0.000000 7.352874 4.428148 2.877788 3.460549 2.183131 4.131142 3.988069 5.356926 3.486719 1.094118 2.188332 6.685738 5.478704 4.739598 7.835299 6.816962 7.894776 5.425976 5.083661 0.000000 8.308587 5.243230 4.700969 3.878515 3.415551 5.599002 3.444788 7.034799 2.180417 2.164914 1.096794 8.163133 7.529887 2.723832 9.477205 8.925855 9.820455 6.040531 4.352510 2.517285 0.000000 5.018964 3.992505 2.390378 4.587569 3.784867 2.587794 5.985187 2.150824 6.615571 4.744802 6.075456 3.394950 1.094106 8.134447 3.907588 2.187048 3.446894 4.667669 6.727283 4.673625 6.904331 0.000000 8.491439 5.763417 6.239860 4.465461 4.858349 6.657298 3.281464 8.105220 2.179657 4.204754 2.868441 8.910553 8.967940 1.106644 10.306657 10.351011 10.966649 6.192692 3.536379 4.965735 2.777070 8.606618 0.000000 7.580215 5.174671 6.219345 4.060714 4.900815 6.317753 2.656517 7.701482 2.183697 4.671094 3.480130 8.290592 8.760918 1.103705 9.695837 10.099210 10.527166 5.365259 2.413875 5.636012 3.799976 8.585235 1.784569 0.000000 8.499029 5.769342 6.240782 4.469638 4.858968 6.660971 3.286772 8.109265 2.179814 4.201320 2.863067 8.916032 8.970652 1.106545 10.312073 10.354034 10.970947 6.200225 3.544653 4.960270 2.766793 8.608005 1.779012 1.784792 0.000000 2.818533 5.251543 5.937008 6.632647 6.957556 4.763113 7.771190 3.463860 9.028915 8.353839 9.263344 2.168721 3.907326 10.319260 1.093582 3.439826 2.183995 4.862745 7.825979 8.814697 10.329148 5.000803 10.961657 10.227767 10.967877 0.000000 5.738699 5.956456 4.846987 6.855420 6.249682 4.631882 8.266083 3.464544 9.042760 7.265477 8.585681 3.893239 2.166001 10.553752 3.435528 1.094776 2.182059 6.338293 8.866783 7.160449 9.425612 2.521281 11.048457 10.913511 11.050729 4.351301 0.000000 4.923276 6.433377 6.201058 7.656487 7.504386 5.437465 8.987283 3.969780 10.043966 8.758615 9.922667 3.425828 3.440407 11.479743 2.172002 2.189858 1.094721 6.413866 9.312566 8.918463 10.895200 4.362584 12.057660 11.607976 12.062022 2.513889 2.528540 0.000000 1.0381122 0.2186435 0.1808112 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= 194 194 194 194 194 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 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= 8256 NPrTT= 42005 LenC2= 7211 LenP2D= 23700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.35D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1108.40755313914 -1108.42103262846 -0.013479489327 -1108.61205274344 -0.191020114978 -1108.64277397680 -0.030721233360 -1108.70535328285 -0.062579306048 -1108.70855882462 -0.003205541770 -1108.70905154126 -0.000492716646 -1108.70909344775 -0.000041906490 -1108.70910086020 -0.000007412445 -1108.70909620608 0.000004654115 -1108.70909637852 -0.000000172438 -1108.70909633687 0.000000041650 -1108.70909651930 -0.000000182426 -1108.70909653752 -0.000000018221 -1108.70909653815 -0.000000000637 -1108.70909653822 -0.000000000068 -1108.70909653821 0.000000000015 -1108.70909654 17 1.104799325944e+03 -4.971522661050e+03 1.572670087667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40699734e-01 1.22014556e-01 1.04550096e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018058534 -0.041499305 0.019750258 -0.009115563 0.009511143 -0.029258250 0.003556878 0.001956897 -0.000862580 0.006166917 0.000782415 -0.000664827 0.008459451 -0.002169325 0.009601555 -0.012774292 -0.001606145 0.008466595 0.015442080 -0.000305618 0.002268405 -0.009929141 0.003575895 -0.003661996 -0.010218169 0.001765519 -0.006060058 0.016144508 0.003212769 -0.009732597 -0.011019797 -0.002529909 0.007108989 0.015746959 0.022607603 -0.007816584 -0.002043179 0.007188723 -0.006083176 -0.010424349 -0.001849581 0.004641692 0.005715466 -0.004259607 0.002685829 0.004000289 0.009431677 -0.005679507 0.011219991 0.000450318 0.000673994 0.005626547 -0.004345414 0.011014246 -0.002886738 -0.002332254 0.007267035 -0.000147488 0.001138151 -0.003430708 -0.004554132 0.000668742 -0.002304291 -0.001635602 -0.001155793 0.000742367 -0.003084772 -0.002492077 -0.002386872 0.001523350 -0.001191971 0.004019358 -0.003199454 0.003313668 -0.000676085 0.000541511 -0.002281282 0.001166439 0.001576771 0.002653488 -0.001200058 0.003370494 -0.000238728 0.000410826 0.041499305 0.008951205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.72309450614 -1108.72316462503 -0.000070118891 -1108.72316363678 0.000000988242 -1108.72316505683 -0.000001420050 -1108.72316511541 -0.000000058579 -1108.72316513368 -0.000000018266 -1108.72316513423 -0.000000000551 -1108.72316513429 -0.000000000059 -1108.72316513434 -0.000000000052 -1108.72316513429 0.000000000052 -1108.72316513 10 1.104153966329e+03 -4.937240103017e+03 1.555824351021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722999 -14.051733 -13.989299 -9.983213 -9.977349 -9.948675 -9.945929 -9.929908 -9.926554 -9.925936 -9.920360 -9.918722 -9.917590 -9.909194 -9.904324 -9.900426 -9.892767 -9.202160 -7.027443 -7.014533 -7.014030 -0.938044 -0.823094 -0.808072 -0.774882 -0.770348 -0.720559 -0.686671 -0.680752 -0.672897 -0.623369 -0.584249 -0.568625 -0.562668 -0.541571 -0.526267 -0.494729 -0.467934 -0.453884 -0.432876 -0.420585 -0.411815 -0.402497 -0.399354 -0.392075 -0.387708 -0.376402 -0.371784 -0.358467 -0.342389 -0.333828 -0.326316 -0.319775 -0.309835 -0.304851 -0.297879 -0.289730 -0.275584 -0.248612 -0.235325 -0.221229 -0.205302 -0.192326 -0.083383 -0.053936 -0.038599 -0.029731 -0.015648 0.019757 0.077090 0.091724 0.098845 0.100072 0.109614 0.111949 0.120043 0.128046 0.136830 0.144767 0.151946 0.155556 0.158898 0.171603 0.179595 0.180405 0.185870 0.193025 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22.783375 31.499133 31.589816 217.744201 137.016814 22.043923 22.046237 15.955635 15.954703 15.953761 15.953445 15.954579 15.952747 15.955944 15.955255 15.954018 15.956924 15.954495 15.954754 15.955477 15.956017 21.397956 20.479659 20.496086 20.497659 1.786873 1.969543 2.062527 1.885033 1.931710 1.607726 1.594419 1.914992 1.706484 1.586444 1.569890 1.568625 1.570549 1.622626 1.589847 1.388746 1.309160 1.509550 1.519314 1.521842 1.411160 1.103400 1.494667 1.403714 1.266046 1.504208 0.941639 1.139751 1.273978 1.483644 1.504061 1.529637 1.430728 1.806254 1.103397 2.336847 1.383110 1.213475 1.505729 1.917965 1.372380 1.389201 1.574194 1.466081 2.684771 1.480003 1.591053 1.811110 1.542251 1.201845 1.141520 1.874495 1.325355 1.846248 1.397312 1.187718 1.296414 1.381653 1.173124 1.317871 1.368429 1.210038 0.903126 1.582008 1.231019 1.428634 1.527996 1.342828 1.517825 1.602725 1.453607 1.402311 1.297682 1.514633 1.324918 1.256220 1.297024 1.584434 1.337492 1.380788 1.547191 2.019322 1.360620 2.090018 1.744351 1.978984 1.864828 1.425405 1.910160 1.522364 1.871514 1.989460 1.513043 2.006463 1.969324 1.966238 1.510097 2.186597 2.262144 1.501570 2.423490 2.093475 2.329437 2.410056 1.509747 2.408846 1.542622 2.608773 1.677802 2.597884 2.492971 2.243005 1.959308 3.153982 2.680133 2.510368 2.546744 2.248438 2.084332 2.628107 2.460856 3.079989 2.860034 2.694364 2.227460 2.664394 2.211844 2.480485 2.714620 2.911598 3.079487 2.866932 2.933473 2.943619 3.002301 2.990076 2.876399 2.988221 2.885200 2.827473 2.909872 2.529911 2.882894 2.666432 2.777010 2.868950 3.085801 2.921531 2.578427 2.860041 3.019754 2.649450 2.827271 2.804108 2.960860 3.409428 3.379129 4.180741 16.518148 16.575260 16.513990 34.883933 57.409776 57.410699 57.410371 57.414743 57.405006 57.406995 57.401868 57.400110 57.385873 57.395844 57.396061 57.395956 57.381559 57.382717 80.070939 80.069079 561.980281 1.104153966329D+03 PT1794.100S 2018-03-21T14:54:36.000+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 N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.008722 -0.456769 -0.053723 0.290986 -0.019462 0.114429 -0.595303 0.421941 0.521808 -0.337909 -0.356329 -0.365838 -0.368510 -0.833610 -0.237825 -0.236895 -0.216327 0.313209 0.247541 0.250784 0.233973 0.271613 0.232338 0.224085 0.231520 0.256033 0.237996 0.238966 0.00000 -9.94867 -9.94593 -9.92991 -9.92655 -9.92594 -9.92036 -9.91872 -9.91759 -9.90919 -9.90432 -9.90043 -9.89277 -9.20216 -7.02744 -7.01453 -7.01403 -0.93804 -0.82309 -0.80807 -0.77488 -0.77035 -0.72056 -0.68667 -0.68075 -0.67290 -0.62337 -0.58425 -0.56863 -0.56267 -0.54157 -0.52627 -0.49473 -0.46793 -0.45388 -0.43288 -0.42059 -0.41182 -0.40250 -0.39935 -0.39208 -0.38771 -0.37640 -0.37178 -0.35847 -0.34239 -0.33383 -0.32632 -0.31977 -0.30984 -0.30485 -0.29788 -0.28973 -0.27558 -0.24861 -0.23532 -0.22123 -0.20530 -0.19233 -0.08338 -0.05394 -0.03860 -0.02973 -0.01565 0.01976 0.07709 0.09172 0.09885 0.10007 0.10961 0.11195 0.12004 0.12805 0.13683 0.14477 0.15195 0.15556 0.15890 0.17160 0.17960 0.18041 0.18587 0.19303 0.20844 0.22061 0.23441 0.23691 0.24728 0.25342 0.25646 0.26063 0.26605 0.27358 0.28161 0.30630 0.30950 0.32323 0.32337 0.32748 0.33956 0.34167 0.35141 0.35419 0.36114 0.37051 0.37123 0.37585 0.37817 0.38580 0.39311 0.39569 0.40180 0.40792 0.41121 0.41743 0.42084 0.43045 0.43379 0.44193 0.46550 0.48564 0.48686 0.49665 0.50228 0.50948 0.52792 0.53481 0.55422 0.58023 0.59886 0.60185 0.61795 0.62977 0.63961 0.65589 0.65880 0.66850 0.67478 0.68820 0.69061 0.71093 0.72291 0.77493 0.79205 0.82231 0.84619 0.87831 0.88766 0.91941 0.92463 0.94267 0.96229 0.96830 0.98140 0.99452 1.01040 1.03432 1.04701 1.06716 1.08660 1.09145 1.10591 1.12097 1.13544 1.17181 1.18770 1.20758 1.22407 1.28113 1.31279 1.33773 1.42975 1.44886 1.47398 1.56408 5.85869 5.89646 5.95372 8.83767 22.26715 22.38997 22.49882 22.54559 22.55619 22.58305 22.59609 22.62941 22.65276 22.65885 22.68097 22.70465 22.76162 22.78338 31.49913 31.58982 217.74420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72300 -14.05173 -13.98930 -9.98321 -9.97735 -9.94867 -9.94593 -9.92991 -9.92655 -9.92594 -9.92036 -9.91872 -9.91759 -9.90919 -9.90432 -9.90043 -9.89277 -9.20216 -7.02744 -7.01453 -7.01403 -0.93804 -0.82309 -0.80807 -0.77488 -0.77035 -0.72056 -0.68667 -0.68075 -0.67290 -0.62337 -0.58425 -0.56863 -0.56267 -0.54157 -0.52627 -0.49473 -0.46793 -0.45388 -0.43288 -0.42059 -0.41182 -0.40250 -0.39935 -0.39208 -0.38771 -0.37640 -0.37178 -0.35847 -0.34239 -0.33383 -0.32632 -0.31977 -0.30984 -0.30485 -0.29788 -0.28973 -0.27558 -0.24861 -0.23532 -0.22123 -0.20530 -0.19233 -0.08338 -0.05394 -0.03860 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-0.01131 -0.44555 -0.02118 0.55202 0.00759 -0.47523 -0.60380 -2.97259 -0.01337 1.00053 1.26024 0.06930 -1.22933 0.11468 -0.00571 0.33943 0.82015 0.00144 -0.07159 -0.39537 0.06806 -0.20117 0.12514 -0.50132 0.47651 -0.09402 0.12635 0.68893 -0.66363 0.46832 -0.11898 -0.19394 -0.49866 -0.66025 0.37438 -0.35948 0.02211 -0.00032 0.33431 -0.13504 0.00631 2.15753 1.60143 1.63895 -0.38276 -1.00087 1.65371 -0.99097 -0.64470 -1.93515 0.04540 1.56846 -1.42266 -0.31294 -0.00011 -0.06186 0.05582 -0.09662 -0.05170 0.03601 0.10724 -0.03537 -0.04151 -0.00576 -0.02553 0.00101 0.00403 -0.01211 0.06831 0.05218 -0.02525 -0.00464 -0.00613 -0.00015 -0.02204 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.97474 1.00994 1.08593 0.93840 1.80001 1.79618 1.79140 0.22732 0.22822 0.22846 0.88942 0.83535 0.77577 0.91086 0.86095 0.76904 1.15915 0.83104 0.82836 0.74558 0.97195 1.09129 1.05609 0.11928 0.36041 0.28566 1.15978 0.83025 0.88414 0.77673 0.93304 0.96272 1.01758 -0.02020 0.28039 0.25781 1.17432 0.81394 0.76231 0.29910 0.85643 0.85927 0.88253 -0.09196 0.11499 0.04518 1.17432 0.81394 0.76122 0.40484 0.87924 0.85218 0.87468 -0.06601 0.17977 0.14101 1.17435 0.81400 0.76923 0.31878 0.90563 0.83060 0.82741 -0.12387 0.19737 0.18320 1.17431 0.81407 0.74251 0.55813 0.89841 0.85202 0.88769 0.14589 0.25233 0.24385 1.17431 0.81382 0.75146 0.47193 0.90242 0.84239 0.87234 -0.08128 -0.00290 -0.17242 1.17443 0.81406 0.75813 0.38732 0.90066 0.81163 0.85376 -0.15785 0.04635 -0.08365 1.17437 0.81406 0.75127 0.55278 0.91114 0.82657 0.87887 0.00988 0.21740 0.20231 1.17438 0.81409 0.74940 0.55182 0.92824 0.82439 0.86070 0.16204 0.17613 0.11362 1.17450 0.81378 0.74089 0.74968 0.92149 0.81348 0.78878 0.08235 0.14676 0.05635 1.17439 0.81396 0.75645 0.56835 0.93781 0.80696 0.86188 0.02950 0.20231 0.19226 1.17419 0.81431 0.72281 0.73661 0.88477 0.92326 0.92302 0.17077 0.23305 0.23740 1.17438 0.81407 0.75404 0.51729 0.89868 0.83479 0.88435 -0.00392 0.19404 0.16774 1.17440 0.81412 0.75320 0.53570 0.92180 0.81958 0.87060 0.00585 0.19357 0.15023 1.17442 0.81415 0.75747 0.52563 0.94394 0.80695 0.85007 0.15018 0.14205 0.06407 0.48079 0.20393 0.51486 0.24318 0.51329 0.24003 0.51573 0.25591 0.50760 0.19703 0.50787 0.26081 0.51173 0.26557 0.50793 0.26096 0.51131 0.23280 0.51475 0.24884 0.51442 0.24667 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.089813 -0.448834 -0.082235 0.283903 -0.015185 0.103303 -0.569186 0.427919 0.495162 -0.338653 -0.354812 -0.288056 -0.343873 -0.820196 -0.235450 -0.239040 -0.228936 0.315280 0.241960 0.246678 0.228357 0.295374 0.231326 0.222694 0.231109 0.255889 0.236410 0.238905 0.00000 1.85019407e-01 -3.25575845e-01 4.36208041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4703 -0.8275 1.1087 1.4612 -80.6122 -107.6785 -103.8560 2.7532 -2.7689 -5.7194 16.7700 -10.2963 -6.4738 2.7532 -2.7689 -5.7194 2.6057 -8.6788 -101.6813 -13.9061 7.4606 -37.1898 -16.4191 -1.4477 -37.0774 1.1193 -5434.2167 -576.6304 -968.1702 59.7829 -124.3365 46.5548 281.0218 -157.9448 260.3820 -1163.6599 -1182.8817 -233.4215 5.1426 -58.8128 25.6787 0 -1108.7231651 3.579E-9 9.636E-5 12.4680929,-7.6550169,-4.813076,2.0469719,-2.0585938,-4.2522416 C01 [X(C14H11Cl1N2)] 0.1850194 -0.3255758 0.436208 @ -0.000006792 -0.000099671 0.000166123 0.000111450 0.000104287 0.000090426 0.000166580 0.000094561 -0.000240548 -0.000162006 -0.000128411 -0.000013849 -0.000198925 0.000115192 0.000056619 -0.000220757 -0.000169519 0.000175383 0.000246935 -0.000078995 0.000021145 0.000046130 0.000060624 -0.000141972 -0.000024978 0.000159442 -0.000225616 0.000212856 0.000064600 -0.000015987 -0.000084375 -0.000144435 0.000152829 0.000179786 0.000074911 -0.000129294 0.000014355 -0.000030012 0.000075805 -0.000140216 -0.000076452 0.000085790 -0.000077730 -0.000003481 0.000015510 0.000032095 -0.000041556 0.000022456 -0.000062692 0.000066785 -0.000061976 -0.000001199 -0.000005100 -0.000004838 -0.000048541 0.000034018 -0.000031841 -0.000051089 -0.000026100 0.000022437 0.000026807 0.000010619 -0.000012352 -0.000031446 0.000001719 -0.000009548 0.000041359 0.000029718 0.000015496 0.000026508 0.000030029 -0.000040551 0.000042582 -0.000023078 -0.000009720 -0.000004800 0.000002166 -0.000008254 -0.000020359 0.000004499 0.000025678 -0.000011538 -0.000026360 0.000020648 231.61619999999988 AuxInfo=1/0/N:14,16,17,13,15,11,10,7,9,8,12,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28ClNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s6;s7;s5;s9s10;s1s8;s8;s9;s12;s13;s15s16;s2;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278860 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.61619999999988 0 1 AuxInfo=1/0/N:14,16,17,13,15,11,10,7,9,8,12,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28ClNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s6;s7;s5;s9s10;s1s8;s8;s9;s12;s13;s15s16;s2;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21639.inp" -scrdir="/scratch/" chk=000278860-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 000278860 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000267 0.000098 0.012903 0.002643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.181752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.5386429459 200 464 200 63 63 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 0 231.61619999999988 AuxInfo=1/0/N:14,16,17,13,15,11,10,7,9,8,12,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28ClNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s6;s7;s5;s9s10;s1s8;s8;s9;s12;s13;s15s16;s2;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073795 0.000000 4.691272 2.281123 0.000000 4.433770 1.397145 2.330796 0.000000 5.221927 2.245725 1.403101 1.437001 0.000000 3.335216 1.405481 1.356416 2.266610 2.198121 0.000000 5.311095 2.571553 3.671594 1.411447 2.498646 3.661255 0.000000 2.871062 2.566180 2.480796 3.695418 3.619365 1.472502 5.054832 0.000000 6.674262 3.777461 4.225216 2.415696 2.840959 4.611705 1.412429 6.074239 0.000000 6.618622 3.588539 2.557816 2.463850 1.416108 3.591165 2.893950 4.966775 2.490487 0.000000 7.211898 4.147992 3.773580 2.781998 2.418458 4.562319 2.465034 6.016730 1.435642 1.405476 0.000000 1.849195 3.172316 3.817221 4.519392 4.789468 2.597920 5.737563 1.420100 6.932335 6.188927 7.101728 0.000000 4.162250 3.802647 2.838079 4.700264 4.212801 2.465927 6.108680 1.430785 6.940912 5.371607 6.610527 2.416475 0.000000 7.810174 5.107862 5.744072 3.823466 4.359419 6.071941 2.548706 7.517626 1.519244 3.862117 2.551489 8.279568 8.440276 0.000000 2.752966 4.577259 4.963603 5.910466 6.071990 3.878328 7.144823 2.485327 8.325916 7.442448 8.433721 1.408074 2.813904 9.685120 0.000000 4.644122 5.031659 4.240706 6.044274 5.616290 3.781459 7.442709 2.480424 8.326892 6.764220 8.013887 2.798508 1.403923 9.818360 2.440755 0.000000 4.089275 5.353233 5.136108 6.563535 6.421515 4.342991 7.900003 2.875093 8.949315 7.693251 8.838767 2.434376 2.443757 10.386982 1.410799 1.415825 0.000000 2.335537 1.020268 3.250838 2.173849 3.244011 2.155442 2.981080 2.875145 4.338930 4.542765 4.946638 2.999703 4.264694 5.502349 4.378527 5.327356 5.380851 0.000000 5.167232 2.936897 4.526746 2.196670 3.496410 4.240926 1.095594 5.502845 2.183262 3.989542 3.463184 5.939895 6.702114 2.768732 7.335723 7.965505 8.248714 2.970641 0.000000 7.352874 4.428147 2.877788 3.460548 2.183131 4.131142 3.988068 5.356926 3.486719 1.094118 2.188331 6.685738 5.478704 4.739598 7.835300 6.816962 7.894777 5.425976 5.083660 0.000000 8.308587 5.243230 4.700970 3.878516 3.415551 5.599003 3.444789 7.034799 2.180418 2.164914 1.096794 8.163133 7.529887 2.723833 9.477206 8.925855 9.820456 6.040532 4.352511 2.517284 0.000000 5.018964 3.992505 2.390378 4.587569 3.784868 2.587795 5.985187 2.150824 6.615571 4.744802 6.075456 3.394951 1.094107 8.134447 3.907589 2.187048 3.446895 4.667669 6.727283 4.673625 6.904331 0.000000 8.491439 5.763417 6.239860 4.465460 4.858349 6.657298 3.281463 8.105220 2.179657 4.204753 2.868440 8.910553 8.967940 1.106643 10.306657 10.351010 10.966649 6.192692 3.536379 4.965735 2.777071 8.606618 0.000000 7.580215 5.174671 6.219345 4.060714 4.900814 6.317753 2.656517 7.701482 2.183697 4.671093 3.480130 8.290592 8.760918 1.103705 9.695837 10.099210 10.527166 5.365260 2.413876 5.636011 3.799976 8.585236 1.784568 0.000000 8.499028 5.769342 6.240783 4.469638 4.858968 6.660972 3.286772 8.109265 2.179814 4.201319 2.863067 8.916032 8.970653 1.106545 10.312073 10.354034 10.970947 6.200225 3.544654 4.960270 2.766794 8.608006 1.779012 1.784792 0.000000 2.818533 5.251543 5.937007 6.632646 6.957556 4.763112 7.771190 3.463860 9.028914 8.353838 9.263344 2.168721 3.907325 10.319260 1.093581 3.439826 2.183995 4.862744 7.825979 8.814697 10.329148 5.000803 10.961656 10.227767 10.967878 0.000000 5.738698 5.956456 4.846986 6.855420 6.249682 4.631881 8.266083 3.464544 9.042759 7.265477 8.585680 3.893239 2.166001 10.553752 3.435528 1.094776 2.182059 6.338292 8.866782 7.160449 9.425612 2.521281 11.048456 10.913511 11.050729 4.351301 0.000000 4.923276 6.433378 6.201057 7.656487 7.504387 5.437465 8.987283 3.969781 10.043966 8.758616 9.922667 3.425829 3.440407 11.479744 2.172003 2.189858 1.094721 6.413866 9.312566 8.918463 10.895201 4.362585 12.057661 11.607977 12.062023 2.513889 2.528541 0.000000 C14H11ClN2 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 0 231.61619999999988 AuxInfo=1/0/N:14,16,17,13,15,11,10,7,9,8,12,5,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28ClNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s6;s7;s5;s9s10;s1s8;s8;s9;s12;s13;s15s16;s2;s7;s10;s11;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0381125 0.2186435 0.1808112 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= 8256 NPrTT= 42005 LenC2= 7211 LenP2D= 23700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.35D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1108.43962054118 -1108.43206746846 0.007553072721 -1108.62383192373 -0.191764455269 -1108.65774676385 -0.033914840127 -1108.71952326706 -0.061776503208 -1108.72239230899 -0.002869041925 -1108.72301003648 -0.000617727490 -1108.72304988441 -0.000039847931 -1108.72305621065 -0.000006326237 -1108.72319016253 -0.000133951883 -1108.72319030890 -0.000000146369 -1108.72319029917 0.000000009727 -1108.72319050433 -0.000000205163 -1108.72319052516 -0.000000020825 -1108.72319052632 -0.000000001159 -1108.72319052645 -0.000000000135 -1108.72319052649 -0.000000000039 -1108.72319053 17 1.104153891918e+03 -4.937239971954e+03 1.555824246563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. 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= 20100 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= 9.92D-15 1.15D-09 XBig12= 9.73D+02 2.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 1.36D+02 1.82D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.05D+00 1.38D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 7.02D-04 2.69D-03. 71 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 1.25D-07 3.47D-05. 14 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 1.22D-11 2.93D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 1.95D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.069 -9.784 179.395 -0.006 0.007 70.322 612.595 -4.513 402.113 0.006 0.027 106.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.800S 2018-03-21T15:01:12.000+01:00 -100.72300 -14.05173 -13.98930 -9.98322 -9.97735 -9.94868 -9.94593 -9.92991 -9.92655 -9.92594 -9.92036 -9.91873 -9.91760 -9.90920 -9.90433 -9.90043 -9.89277 -9.20216 -7.02744 -7.01453 -7.01403 -0.93804 -0.82310 -0.80807 -0.77488 -0.77035 -0.72056 -0.68667 -0.68075 -0.67290 -0.62337 -0.58425 -0.56863 -0.56267 -0.54157 -0.52627 -0.49473 -0.46794 -0.45389 -0.43288 -0.42059 -0.41182 -0.40250 -0.39936 -0.39208 -0.38771 -0.37640 -0.37179 -0.35847 -0.34239 -0.33383 -0.32632 -0.31978 -0.30984 -0.30485 -0.29788 -0.28974 -0.27558 -0.24861 -0.23533 -0.22123 -0.20530 -0.19233 -0.08338 -0.05394 -0.03860 -0.02973 -0.01565 0.01976 0.07708 0.09172 0.09884 0.10007 0.10961 0.11195 0.12004 0.12803 0.13683 0.14476 0.15193 0.15556 0.15890 0.17161 0.17957 0.18040 0.18586 0.19302 0.20844 0.22059 0.23439 0.23692 0.24727 0.25342 0.25643 0.26063 0.26604 0.27356 0.28160 0.30632 0.30949 0.32321 0.32337 0.32747 0.33955 0.34167 0.35140 0.35420 0.36115 0.37050 0.37123 0.37584 0.37817 0.38581 0.39311 0.39569 0.40181 0.40793 0.41122 0.41741 0.42084 0.43043 0.43380 0.44192 0.46550 0.48564 0.48688 0.49666 0.50232 0.50949 0.52790 0.53480 0.55424 0.58025 0.59886 0.60186 0.61793 0.62978 0.63962 0.65589 0.65879 0.66852 0.67478 0.68818 0.69062 0.71093 0.72294 0.77494 0.79203 0.82229 0.84622 0.87831 0.88766 0.91942 0.92464 0.94267 0.96228 0.96828 0.98140 0.99449 1.01039 1.03431 1.04699 1.06716 1.08657 1.09142 1.10589 1.12096 1.13545 1.17179 1.18769 1.20756 1.22407 1.28112 1.31278 1.33772 1.42975 1.44887 1.47398 1.56409 5.85866 5.89645 5.95369 8.83768 22.26715 22.38997 22.49881 22.54559 22.55618 22.58304 22.59609 22.62941 22.65276 22.65884 22.68096 22.70464 22.76162 22.78337 31.49913 31.58982 217.74420 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.089799 -0.448775 -0.082234 0.283777 -0.015088 0.103228 -0.569070 0.427911 0.495281 -0.338603 -0.354942 -0.288061 -0.343908 -0.820235 -0.235443 -0.239041 -0.228964 0.315269 0.241940 0.246654 0.228374 0.295352 0.231333 0.222704 0.231115 0.255893 0.236408 0.238925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N C C C C C C C C C C C C C C -0.089799 -0.133506 -0.082234 0.283777 -0.015088 0.103228 -0.327130 0.427911 0.495281 -0.091949 -0.126568 -0.288061 -0.048556 -0.135083 0.020451 -0.002633 0.009960 0.00000 2.16374306e-01 5.32633849e-01 1.35552441e-03 3.36069366e+02 -9.78426588e+00 1.79395234e+02 -6.15156122e-03 6.72725890e-03 7.03216914e+01 -6.4168 -2.6412 -0.0017 -0.0013 0.0014 3.8642 30.5563 57.7512 72.6109 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 30.5180 57.7280 72.6064 100.9127 120.9799 174.2753 214.7189 226.7383 248.3519 289.7625 312.7476 360.4283 377.4150 413.6565 433.7605 456.9929 497.5179 522.3645 539.5294 604.6884 609.8139 642.9094 674.0826 683.8784 702.1516 734.1395 753.9182 770.5153 771.2897 823.3596 827.9653 870.8851 879.3078 928.7068 937.3866 961.7157 962.5946 1003.0150 1004.4644 1004.6257 1030.4549 1046.0587 1100.4286 1117.7846 1133.1364 1160.8185 1172.1032 1227.9009 1248.3179 1259.5773 1277.5396 1306.1593 1344.1791 1366.7547 1386.6414 1399.5323 1425.2613 1429.4487 1456.0147 1468.9226 1472.8667 1495.0768 1526.0618 1562.9187 1584.8617 1609.5785 1638.9599 2974.3373 3051.4058 3082.1736 3126.9082 3136.3152 3141.2520 3156.3389 3165.2007 3168.2943 3178.8946 3551.2389 5.1236 3.6192 1.1335 5.7613 4.1825 4.6463 10.6914 5.0863 5.5081 4.3343 3.8837 4.9301 6.0970 5.9425 2.8932 3.4891 6.1790 4.1680 5.3946 3.1073 5.8714 6.6642 1.2250 4.4678 7.0188 3.3048 5.9212 1.5022 3.1045 1.4462 5.0785 1.4642 1.3744 7.8469 2.8849 1.3314 1.3563 6.5486 1.3426 1.5544 2.7503 1.5404 2.3113 1.7015 1.4512 2.1061 1.0588 2.0612 1.6175 1.7907 3.3011 2.1124 3.6670 7.4119 3.4124 1.2562 2.6944 2.7213 3.6141 1.0457 1.2359 3.0193 3.7413 6.1727 7.0600 7.1904 7.3734 1.0372 1.0976 1.0986 1.0888 1.0926 1.0862 1.0906 1.0960 1.0952 1.1001 1.0819 0.0028 0.0071 0.0035 0.0346 0.0361 0.0831 0.2904 0.1541 0.2002 0.2144 0.2238 0.3774 0.5117 0.5991 0.3207 0.4293 0.9011 0.6701 0.9252 0.6694 1.2864 1.6229 0.3280 1.2311 2.0388 1.0494 1.9829 0.5255 1.0881 0.5777 2.0512 0.6543 0.6261 3.9875 1.4935 0.7255 0.7405 3.8816 0.7981 0.9243 1.7206 0.9931 1.6491 1.2526 1.0978 1.6721 0.8570 1.8311 1.4851 1.6739 3.1743 2.1234 3.9037 8.1576 3.8657 1.4497 3.2248 3.2762 4.5142 1.3294 1.5796 3.9763 5.1335 8.8838 10.4480 10.9755 11.6695 5.4064 6.0212 6.1490 6.2726 6.3319 6.3149 6.4013 6.4694 6.4772 6.5497 8.0388 3.6065 0.3975 0.3576 2.5095 0.0153 0.9873 0.3856 0.8328 0.0534 6.0206 1.0631 3.0290 1.1897 12.1575 3.9845 15.8110 2.1035 0.2292 13.9931 1.4038 0.0373 6.7731 97.1077 0.0001 15.5175 13.3179 1.2170 63.9673 13.2697 59.2901 2.9686 10.5472 0.9624 0.3841 0.1559 0.6544 3.3316 42.7338 1.1853 10.2924 12.6587 13.4603 3.2318 2.6234 10.6750 0.6039 0.4406 2.7985 8.7977 59.7021 1.3689 18.7251 24.0938 15.4697 0.1925 7.5941 63.8270 39.9127 33.0775 12.9768 11.5973 1.9668 1.9480 9.8609 10.0958 15.2082 23.5539 48.6788 21.3588 19.2137 16.9367 14.8811 3.1607 6.7533 14.6244 4.5365 19.0143 117.0212 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 -0.10 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