Gaussian 09 GINC-KIMIK2027 CBGUSER 000223164 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.62689999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,7,9,12,10,13,8,4,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s5;s6;s7;s3s9;s1s10s11;s8;s8;s14;s15;s16s17;s2;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25970.inp" -scrdir="/scratch/" chk=000223164.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 000223164 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 35 14 14 12 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 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 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 13 5 8 19 6 12 5 6 7 9 10 11 20 14 15 12 21 13 22 13 23 24 16 25 17 26 18 27 18 28 29 1.7257 1.4006 1.4325 1.0205 1.3891 1.3354 1.451 1.4271 1.4275 1.3914 1.4346 1.373 1.0912 1.4092 1.406 1.4185 1.0868 1.3689 1.0931 1.423 1.0895 1.0991 1.3954 1.0873 1.3962 1.0896 1.399 1.0903 1.3984 1.0905 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 6 5 5 6 2 2 4 3 3 4 4 4 11 2 2 14 5 5 12 6 6 13 7 7 13 3 3 9 1 1 10 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 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 15 15 15 16 16 16 17 17 17 18 18 18 8 19 19 12 6 7 7 4 9 9 4 10 10 11 20 20 14 15 15 12 21 21 13 22 22 13 23 23 9 24 24 10 11 11 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 125.6406 118.0277 116.2039 117.9498 117.2536 124.0766 118.6678 118.364 122.7535 118.8705 122.7518 117.4252 119.8229 121.2263 119.2435 119.5294 117.9213 121.4457 120.5539 119.3337 121.7141 118.9296 118.7371 118.5353 122.7276 118.9873 121.5901 119.4224 123.8345 116.5294 119.6353 119.7713 117.6729 122.5557 119.2244 120.763 120.0091 119.2221 120.5619 120.2085 120.5544 119.5685 119.8766 120.6129 119.4885 119.8974 119.8266 120.0734 120.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 19 19 5 5 19 19 12 12 6 6 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 3 3 4 4 4 4 20 20 2 2 15 15 2 2 14 14 5 5 21 21 6 6 22 22 7 7 23 23 8 8 25 25 8 8 26 26 14 14 27 27 15 15 28 28 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 8 8 8 8 6 6 12 12 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 9 4 9 14 15 14 15 4 10 9 24 2 9 2 9 3 10 3 10 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 16 25 16 25 17 26 17 26 3 24 3 24 1 11 1 11 1 10 1 10 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -168.6084 12.6699 15.6708 -163.0508 -142.3637 40.8546 33.4264 -143.3553 0.4862 -179.6508 -0.0109 179.6722 -179.1798 -0.4075 1.3382 -179.8895 -0.2748 179.8654 179.2361 -0.6237 179.9861 0.32 0.511 -179.1552 179.5689 1.3131 0.8535 -177.4024 -179.5516 0.4015 0.3156 -179.7314 -0.0845 -179.9348 179.5807 -0.2696 -177.3909 3.293 -0.5792 -179.8953 177.5869 -1.4237 0.8891 -178.1214 -0.6709 179.6553 177.6339 -2.0399 -179.9654 0.1245 0.0837 -179.8265 179.8439 -0.2442 -0.3025 179.6095 -0.0736 -179.8267 179.2477 -0.5053 -0.5519 179.844 178.4623 -1.1419 0.4079 -179.7244 -179.8398 0.0279 -0.0906 -179.9583 179.5119 -0.3558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7869 LenP2D= 26023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.71D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.01436 0.01568 0.01668 0.01712 0.01729 0.01781 0.01867 0.01953 0.01960 0.01977 0.02011 0.02042 0.02068 0.02079 0.02105 0.02115 0.02116 0.02124 0.02128 0.02137 0.02149 0.02182 0.02294 0.02322 0.02786 0.14179 0.15495 0.15916 0.15979 0.15994 0.15998 0.16000 0.16001 0.16007 0.16035 0.16094 0.17465 0.21937 0.21976 0.22332 0.22527 0.23206 0.23247 0.23778 0.24466 0.24769 0.24954 0.25240 0.26386 0.33789 0.34267 0.34467 0.34688 0.34763 0.34801 0.34871 0.34980 0.35059 0.35125 0.36334 0.37335 0.38012 0.38860 0.40353 0.40398 0.41465 0.41742 0.42323 0.42759 0.44250 0.44643 0.44877 0.45469 0.45906 0.46530 0.48072 0.48714 0.50176 0.53128 0.56485 RFO step: Lambda=-7.76739660D-08. 1 2 0.00027280 0.00000008 0.00000008 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D71 D72 3.44658 2.64548 2.68772 1.92932 2.62726 2.55050 2.74748 2.73981 2.70527 2.66378 2.70794 2.64224 2.07182 2.68659 2.68597 2.68822 2.06295 2.62662 2.06473 2.69006 2.06609 2.07260 2.66477 2.07353 2.66576 2.06665 2.67267 2.07027 2.67275 2.07059 2.06881 2.24674 2.02570 2.00696 2.02858 2.05476 2.15860 2.06980 2.07650 2.15245 2.05357 2.15687 2.04236 2.08393 2.11906 2.10861 2.05482 2.06331 2.13830 2.08008 2.08811 2.11394 2.07971 2.08619 2.05643 2.14056 2.07353 2.11301 2.09654 2.18363 2.02143 2.07792 2.08899 2.06098 2.13313 2.10145 2.08742 2.09425 2.09257 2.09813 2.09184 2.10190 2.08492 2.09631 2.11051 2.07921 2.09334 2.07968 2.10160 2.10188 -2.86643 0.31552 0.37414 -2.72709 -2.63736 0.56335 0.40614 -2.67633 0.00813 -3.14105 0.01647 3.13557 -3.05974 0.04378 0.09004 -3.08963 -0.03833 3.11102 3.09550 -0.03833 -3.11608 0.06659 0.03377 -3.06675 3.07924 -0.00447 -0.02249 -3.10620 -3.11955 0.01695 0.01478 -3.13190 -0.00514 -3.13119 3.09660 -0.02945 -3.08994 0.06400 -0.00544 -3.13469 3.09846 -0.00445 0.01654 -3.08638 -0.00900 -3.12743 3.07585 -0.04257 -3.14092 0.01485 0.00601 -3.12139 3.13556 -0.02000 -0.02143 3.10620 -0.01045 -3.14142 3.11875 -0.01222 -0.01200 -3.13676 3.09106 -0.03370 0.01507 -3.13287 -3.13721 -0.00197 -0.00385 -3.13909 3.12077 -0.01447 -0.00006 -0.00007 -0.00004 0.00001 0.00005 0.00004 -0.00004 0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00005 0.00003 -0.00001 0.00002 0.00002 0.00006 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00004 0.00002 0.00010 0.00003 0.00009 0.00004 0.00000 0.00005 0.00003 0.00005 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00004 0.00001 -0.00003 -0.00003 0.00004 0.00002 -0.00006 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00015 -0.00011 -0.00004 0.00016 -0.00001 -0.00015 0.00003 0.00008 -0.00010 0.00018 0.00008 -0.00026 0.00004 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00017 -0.00014 0.00032 0.00025 0.00051 0.00043 -0.00005 0.00000 -0.00002 0.00016 -0.00009 -0.00011 -0.00010 -0.00013 0.00012 0.00007 0.00013 0.00009 -0.00009 -0.00005 -0.00011 -0.00007 0.00002 -0.00009 0.00005 -0.00006 -0.00007 -0.00002 -0.00003 0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00012 0.00004 -0.00004 0.00012 0.00003 -0.00005 -0.00005 -0.00013 0.00002 -0.00017 0.00013 -0.00007 0.00002 -0.00003 -0.00003 -0.00008 -0.00004 0.00001 0.00002 0.00007 0.00013 0.00004 -0.00003 -0.00012 0.00006 -0.00006 0.00014 0.00002 -0.00012 -0.00004 -0.00003 0.00005 0.00003 -0.00006 0.00015 0.00006 -0.00027 -0.00012 -0.00010 0.00001 0.00007 0.00002 -0.00010 0.00001 0.00000 0.00004 -0.00011 -0.00005 0.00002 -0.00001 0.00003 -0.00006 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00006 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00009 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00001 0.00016 -0.00018 -0.00005 0.00006 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00011 0.00007 0.00003 -0.00007 0.00004 0.00005 -0.00002 -0.00001 0.00002 0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00026 0.00010 -0.00039 -0.00054 -0.00064 -0.00073 0.00000 -0.00009 0.00002 0.00035 -0.00050 0.00048 -0.00020 -0.00006 -0.00006 0.00009 0.00025 -0.00009 0.00011 -0.00023 0.00003 -0.00001 0.00018 0.00013 -0.00022 -0.00009 -0.00037 -0.00024 -0.00016 -0.00025 0.00015 0.00006 -0.00005 -0.00003 0.00000 0.00002 0.00007 0.00001 0.00016 0.00010 0.00001 0.00017 -0.00008 0.00008 0.00070 -0.00032 0.00057 -0.00044 -0.00015 -0.00002 -0.00006 0.00007 0.00010 -0.00003 0.00008 -0.00006 -0.00013 -0.00005 -0.00007 0.00001 -0.00003 0.00015 -0.00019 -0.00002 0.00001 -0.00001 -0.00007 -0.00010 0.00007 0.00009 -0.00011 -0.00009 -0.00033 -0.00012 -0.00007 0.00001 0.00012 0.00005 -0.00011 0.00003 0.00002 0.00010 -0.00014 -0.00003 0.00002 0.00002 0.00004 -0.00002 0.00002 0.00010 0.00005 0.00006 0.00007 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00005 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00012 0.00006 0.00005 -0.00011 0.00006 -0.00002 -0.00004 0.00003 -0.00008 0.00004 0.00000 0.00021 -0.00021 -0.00001 0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00019 -0.00022 0.00003 0.00019 -0.00009 -0.00011 0.00007 0.00005 -0.00011 0.00020 0.00011 -0.00032 0.00004 -0.00008 0.00003 0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00027 0.00014 -0.00056 -0.00069 -0.00031 -0.00048 0.00051 0.00034 -0.00003 0.00034 -0.00053 0.00065 -0.00029 -0.00017 -0.00016 -0.00004 0.00036 -0.00001 0.00024 -0.00014 -0.00006 -0.00007 0.00007 0.00006 -0.00020 -0.00018 -0.00032 -0.00030 -0.00023 -0.00026 0.00012 0.00009 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00006 0.00012 0.00022 0.00004 0.00013 -0.00014 -0.00005 0.00072 -0.00049 0.00070 -0.00051 -0.00013 -0.00004 -0.00010 -0.00001 0.00006 -0.00002 0.00010 0.00001 0.00000 0.00000 -0.00010 -0.00011 0.00003 0.00009 -0.00006 0.00000 -0.00011 -0.00005 -0.00010 -0.00004 0.00009 0.00003 0.00003 -0.00003 3.44626 2.64536 2.68765 1.92932 2.62738 2.55055 2.74736 2.73985 2.70528 2.66388 2.70780 2.64221 2.07184 2.68661 2.68601 2.68821 2.06297 2.62672 2.06478 2.69013 2.06616 2.07261 2.66475 2.07357 2.66577 2.06667 2.67272 2.07028 2.67276 2.07061 2.06882 2.24677 2.02572 2.00697 2.02846 2.05482 2.15865 2.06969 2.07656 2.15243 2.05352 2.15690 2.04228 2.08398 2.11907 2.10881 2.05461 2.06330 2.13837 2.08004 2.08813 2.11392 2.07971 2.08638 2.05621 2.14059 2.07373 2.11292 2.09643 2.18370 2.02148 2.07781 2.08919 2.06110 2.13281 2.10149 2.08734 2.09428 2.09260 2.09813 2.09181 2.10188 2.08491 2.09635 2.11050 2.07917 2.09339 2.07968 2.10159 2.10189 -2.86616 0.31567 0.37358 -2.72778 -2.63767 0.56287 0.40665 -2.67599 0.00810 -3.14071 0.01594 3.13621 -3.06003 0.04361 0.08988 -3.08967 -0.03797 3.11101 3.09574 -0.03847 -3.11614 0.06652 0.03384 -3.06669 3.07904 -0.00465 -0.02281 -3.10650 -3.11978 0.01669 0.01491 -3.13181 -0.00513 -3.13121 3.09663 -0.02945 -3.08999 0.06405 -0.00532 -3.13447 3.09850 -0.00433 0.01640 -3.08642 -0.00828 -3.12792 3.07655 -0.04308 -3.14106 0.01481 0.00592 -3.12140 3.13562 -0.02002 -0.02133 3.10621 -0.01045 -3.14143 3.11864 -0.01233 -0.01197 -3.13667 3.09100 -0.03370 0.01496 -3.13292 -3.13732 -0.00201 -0.00376 -3.13906 3.12081 -0.01450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.001152 0.000273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191628e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 13 5 8 19 6 12 5 6 7 9 10 11 20 14 15 12 21 13 22 13 23 24 16 25 17 26 18 27 18 28 29 1.8239 1.3999 1.4223 1.0209 1.3903 1.3497 1.4539 1.4498 1.4316 1.4096 1.433 1.3982 1.0964 1.4217 1.4214 1.4225 1.0917 1.3899 1.0926 1.4235 1.0933 1.0968 1.4101 1.0973 1.4107 1.0936 1.4143 1.0955 1.4144 1.0957 1.0948 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 8 6 5 5 6 2 2 4 3 3 4 4 4 11 2 2 14 5 5 12 6 6 13 7 7 13 3 3 9 1 1 10 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 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 15 15 15 16 16 16 17 17 17 18 18 18 8 19 19 12 6 7 7 4 9 9 4 10 10 11 20 20 14 15 15 12 21 21 13 22 22 13 23 23 9 24 24 10 11 11 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 128.7286 116.064 114.9904 116.229 117.7291 123.6784 118.5908 118.9745 123.3263 117.6607 123.5794 117.0186 119.4006 121.4135 120.8143 117.7322 118.219 122.5158 119.18 119.6401 121.1197 119.1583 119.5298 117.8246 122.645 118.8048 121.0666 120.1227 125.1126 115.8192 119.056 119.6901 118.0856 122.2194 120.4043 119.6003 119.9916 119.8955 120.2138 119.8537 120.43 119.4572 120.11 120.9233 119.1302 119.9395 119.157 120.413 120.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 8 8 19 19 5 5 19 19 12 12 6 6 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 3 3 4 4 4 4 20 20 2 2 15 15 2 2 14 14 5 5 21 21 6 6 22 22 7 7 23 23 8 8 25 25 8 8 26 26 14 14 27 27 15 15 28 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 8 8 8 8 6 6 12 12 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 9 4 9 14 15 14 15 4 10 9 24 2 9 2 9 3 10 3 10 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 16 25 16 25 17 26 17 26 3 24 3 24 1 11 1 11 1 10 1 10 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 -164.2345 18.0782 21.4366 -156.2507 -151.1096 32.2777 23.27 -153.3426 0.4655 -179.9691 0.9438 179.6547 -175.31 2.5083 5.1591 -177.0225 -2.196 178.2485 177.3593 -2.1962 -178.5381 3.8152 1.9349 -175.7118 176.4275 -0.2563 -1.2883 -177.9721 -178.7372 0.9711 0.8471 -179.4446 -0.2945 -179.4041 177.4221 -1.6874 -177.0405 3.6668 -0.312 -179.6046 177.5289 -0.2551 0.9476 -176.8364 -0.5159 -179.1884 176.2333 -2.4393 -179.9617 0.851 0.3446 -178.8426 179.6543 -1.146 -1.2276 177.9722 -0.5988 -179.9902 178.6911 -0.7003 -0.6875 -179.7229 177.1046 -1.9309 0.8635 -179.5002 -179.7491 -0.1128 -0.2205 -179.8568 178.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:18,16,17,14,15,11,7,9,12,10,13,8,4,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s5;s6;s7;s3s9;s1s10s11;s8;s8;s14;s15;s16s17;s2;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794217 0.000000 5.093831 4.245937 0.000000 4.527931 2.449042 2.472098 0.000000 5.977725 1.400575 2.845671 1.450973 0.000000 4.011856 3.731937 1.389121 1.427104 2.457318 0.000000 3.974985 2.916715 3.749520 1.427452 2.542426 2.455358 0.000000 8.207989 1.432454 5.228062 3.801669 2.520243 4.970850 4.328436 0.000000 6.721999 2.450792 2.430053 2.447650 1.391427 2.776779 3.782274 2.999150 0.000000 2.682862 4.924079 2.413219 2.476124 3.780477 1.434632 2.825411 6.250606 4.211060 0.000000 2.698887 4.289196 4.213186 2.440275 3.789559 2.824979 1.373023 5.700345 4.886575 2.448501 0.000000 6.300567 3.730791 1.335444 2.787201 2.425317 2.334957 4.211704 4.412259 1.418522 3.630085 5.009719 0.000000 1.725707 5.108734 3.658923 2.802760 4.252106 2.412535 2.409121 6.515831 5.032624 1.368862 1.423011 4.746455 0.000000 9.104412 2.434824 6.422467 4.855252 3.681018 6.097573 5.159171 1.409232 4.204254 7.318574 6.505827 5.613835 7.456919 0.000000 8.859696 2.475874 5.381873 4.433408 3.092174 5.386201 5.166263 1.405952 3.093987 6.727160 6.498913 4.398137 7.160112 2.444797 0.000000 10.460518 3.713408 7.521504 6.145603 4.880730 7.333523 6.509600 2.419378 5.171827 8.606432 7.862958 6.573401 8.800452 1.395439 2.805278 0.000000 10.251283 3.740328 6.662505 5.821415 4.457126 6.758988 6.516263 2.417142 4.324849 8.114419 7.858567 5.579485 8.553591 2.804003 1.396163 2.420558 0.000000 10.982867 4.226040 7.629653 6.556492 5.198873 7.622539 7.096652 2.794795 5.225728 8.960764 8.462814 6.563048 9.290510 2.426824 2.427623 1.399043 1.398423 0.000000 6.518856 1.020549 4.796998 2.613209 2.084809 4.020674 2.554122 2.093918 3.336166 5.005559 3.880499 4.499979 4.919956 2.636762 3.299401 3.995568 4.457338 4.739260 0.000000 4.832582 2.596874 4.642253 2.179472 2.784719 3.443147 1.091167 3.900201 4.161012 3.916531 2.133699 4.881563 3.402444 4.533951 4.883345 5.873054 6.145841 6.569510 1.916419 0.000000 7.803335 2.732347 3.386424 3.450987 2.169551 3.861244 4.699745 2.730593 1.086765 5.294656 5.884546 2.164420 6.107160 3.839394 2.559819 4.574665 3.576843 4.471046 3.717393 4.913238 0.000000 2.875498 5.874245 2.610922 3.455952 4.636087 2.179768 3.918384 7.145457 4.814809 1.093127 3.452404 3.942312 2.164876 8.252323 7.517677 9.507920 8.883749 9.792907 6.036008 5.009520 5.866367 0.000000 2.819841 4.965458 5.301653 3.437958 4.691850 3.914019 2.153937 6.334273 5.877833 3.418135 1.089503 6.083836 2.176052 7.001852 7.208750 8.350811 8.525139 9.035626 4.378284 2.481646 6.836133 4.334037 0.000000 7.168060 4.626696 2.074245 3.886140 3.419116 3.320178 5.309917 5.085373 2.182192 4.486828 6.071567 1.099060 5.699863 6.253014 4.863013 7.061111 5.875547 6.901056 5.468350 5.971042 2.487924 4.593683 7.152758 0.000000 8.867279 2.657628 6.655542 4.884310 3.919564 6.177939 4.977493 2.176175 4.639112 7.287166 6.254001 5.992622 7.288279 1.087333 3.432825 2.155753 3.891299 3.410516 2.492882 4.264216 4.441167 8.258893 6.647623 6.716307 0.000000 8.410544 2.722260 4.755240 4.111274 2.883884 4.869661 4.983209 2.172999 2.691597 6.194903 6.233214 3.801796 6.735398 3.433966 1.089634 3.894685 2.160430 3.414408 3.625618 4.890272 2.307388 6.906540 7.018052 4.229285 4.337255 0.000000 11.213696 4.586095 8.460801 7.006236 5.799555 8.227490 7.263102 3.408331 6.139381 9.463740 8.586583 7.533914 9.587380 2.153514 3.895589 1.090317 3.408377 2.160051 4.712518 6.550427 5.547780 10.385869 8.996336 8.019918 2.477311 4.984965 0.000000 10.863560 4.624605 7.065001 6.494642 5.157315 7.299662 7.272845 3.405438 4.836308 8.655595 8.578415 5.939744 9.180521 3.894492 2.153456 3.408777 1.090499 2.159866 5.398807 6.980383 4.039761 9.350878 9.281411 6.086783 4.981788 2.481291 4.308683 0.000000 12.065742 5.313921 8.627730 7.636549 6.268627 8.678542 8.179521 3.882756 6.216639 10.027977 9.543714 7.514386 10.373625 3.410994 3.411874 2.160204 2.159928 1.087966 5.807514 7.633688 5.392238 10.842936 10.101719 7.764844 4.306156 4.310481 2.487359 2.487616 0.000000 1.0990684 0.1635008 0.1464617 -9.96286 -9.94758 -9.93581 -9.93006 -9.92784 -9.92462 -9.91762 -9.91718 -9.91679 -9.91556 -9.91441 -9.91157 -9.90714 -9.18901 -7.01428 -7.00097 -7.00029 -0.89212 -0.86412 -0.83057 -0.79351 -0.77075 -0.73177 -0.69661 -0.69571 -0.68134 -0.67373 -0.59868 -0.58585 -0.57305 -0.56245 -0.54215 -0.50999 -0.49952 -0.47428 -0.46613 -0.44697 -0.42808 -0.42071 -0.41272 -0.40647 -0.40039 -0.39443 -0.38666 -0.38431 -0.37901 -0.35742 -0.34303 -0.33714 -0.33322 -0.32388 -0.32094 -0.30943 -0.29107 -0.27340 -0.25830 -0.24322 -0.23481 -0.22060 -0.19772 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 0.74381 1.22405 0.97432 1.00999 1.08716 0.92505 1.78472 1.80208 1.80220 0.22817 0.22695 0.22764 0.70092 0.91975 0.91357 0.55545 0.91797 0.96361 1.15904 0.83121 0.80936 0.77020 0.95520 0.98355 1.19557 0.14543 0.19336 0.48207 1.15972 0.83033 0.88450 0.75034 1.06527 1.01487 0.85537 0.10287 0.08140 0.29114 1.17424 0.81379 0.74638 0.47050 0.90808 0.92054 0.81408 -0.12647 -0.19771 0.22677 1.17439 0.81397 0.76821 0.28522 0.88187 0.91118 0.78275 -0.10705 -0.06130 0.18959 1.17437 0.81381 0.76381 0.40119 0.93173 0.87378 0.77937 -0.04018 0.10895 0.21880 1.17433 0.81400 0.75062 0.52667 0.93810 0.92308 0.77504 0.10633 0.06290 0.25186 1.17438 0.81410 0.76505 0.31622 0.81638 0.88009 0.88041 -0.10529 0.04849 -0.05615 1.17425 0.81409 0.74510 0.52364 0.94868 0.90444 0.81240 0.15596 -0.00961 0.26704 1.17435 0.81396 0.75257 0.53308 0.93052 0.93178 0.76837 0.15906 0.02697 0.20684 1.17434 0.81403 0.75056 0.53051 0.91717 0.93766 0.77747 -0.00350 0.14377 0.22419 1.17442 0.81410 0.76858 0.50721 0.88113 0.96335 0.74203 0.15347 0.16508 0.22150 1.17438 0.81396 0.75476 0.61275 0.80296 0.96273 0.83378 -0.06380 -0.01374 0.25678 1.17433 0.81408 0.74990 0.53808 0.92480 0.85692 0.85841 0.10210 0.23163 0.20318 1.17432 0.81407 0.75217 0.52395 0.93817 0.85572 0.84828 0.09817 0.21126 0.18053 1.17440 0.81413 0.75789 0.50419 0.92821 0.83710 0.85313 0.02953 0.15532 0.14300 1.17439 0.81411 0.75656 0.51681 0.92165 0.83863 0.85875 -0.01908 0.18744 0.16935 1.17437 0.81417 0.75428 0.51918 0.94442 0.83307 0.84873 0.14841 0.11811 0.09965 0.49733 0.19976 0.52182 0.27844 0.51538 0.21736 0.50719 0.20550 0.51396 0.22911 0.51609 0.24574 0.51832 0.23580 0.51650 0.20066 0.51824 0.24917 0.51801 0.24743 0.51861 0.24503 4.5414 -2.4819 -0.2768 5.1827 -113.5954 -105.8301 -112.7600 4.1580 -0.2514 5.2374 -2.8669 4.8984 -2.0315 4.1580 -0.2514 5.2374 227.8821 10.2891 3.7675 49.7149 9.9312 1.2171 45.1811 10.0949 -4.5623 18.1318 -7615.8182 -1166.8708 -272.7908 -277.5343 -25.5879 -112.8187 -35.3109 -27.7780 -30.5057 -1537.6507 -1360.7973 -253.2124 67.0833 -24.2984 -65.8830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:18,16,17,14,15,11,7,9,12,10,13,8,4,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s5;s6;s7;s3s9;s1s10s11;s8;s8;s14;s15;s16s17;s2;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.925263 0.000000 5.189747 4.296742 0.000000 4.653934 2.458775 2.502936 0.000000 6.106671 1.399929 2.898527 1.453903 0.000000 4.124752 3.762596 1.390285 1.449848 2.485458 0.000000 4.095154 2.928116 3.776637 1.431566 2.543928 2.477490 0.000000 8.324776 1.422281 5.326256 3.811771 2.544419 5.021403 4.305932 0.000000 6.842201 2.472882 2.460467 2.450239 1.409610 2.783664 3.790917 3.085939 0.000000 2.787413 4.944802 2.407575 2.489045 3.799256 1.432983 2.838814 6.281979 4.216496 0.000000 2.792394 4.324242 4.243936 2.467979 3.817685 2.855573 1.398211 5.703381 4.916197 2.463374 0.000000 6.403749 3.753829 1.349664 2.788701 2.448269 2.326605 4.216156 4.501681 1.422547 3.625512 5.029727 0.000000 1.823853 5.141144 3.681327 2.830372 4.282961 2.439013 2.428876 6.537768 5.059462 1.389948 1.423519 4.764893 0.000000 9.202566 2.440549 6.562066 4.884274 3.739073 6.172454 5.133833 1.421684 4.350425 7.360345 6.493370 5.761628 7.470939 0.000000 9.028711 2.493279 5.506628 4.469537 3.129314 5.467903 5.172667 1.421354 3.173480 6.801669 6.540383 4.500509 7.228812 2.451907 0.000000 10.573917 3.738744 7.707523 6.195953 4.963765 7.440577 6.491235 2.457413 5.358557 8.677932 7.856478 6.773959 8.832558 1.410134 2.828454 0.000000 10.424412 3.769731 6.831216 5.874108 4.520317 6.867448 6.522089 2.451306 4.454013 8.210127 7.896137 5.738635 8.629686 2.817734 1.410657 2.439230 0.000000 11.138723 4.266738 7.832201 6.623021 5.289260 7.749432 7.099700 2.846012 5.408907 9.062026 8.487203 6.771544 9.357724 2.451327 2.457835 1.414315 1.414356 0.000000 6.632979 1.020950 4.809464 2.608469 2.063516 4.024007 2.578944 2.071745 3.329517 5.000492 3.918825 4.486127 4.935908 2.583714 3.335741 3.971547 4.492988 4.758578 0.000000 4.933016 2.642126 4.692343 2.204398 2.813143 3.481084 1.096359 3.880881 4.201675 3.933752 2.140952 4.913559 3.412697 4.505556 4.877829 5.836888 6.128776 6.547764 2.019871 0.000000 7.928481 2.753009 3.418366 3.457324 2.183885 3.872260 4.712875 2.840491 1.091667 5.304292 5.919673 2.174545 6.138626 4.025899 2.643942 4.812351 3.729654 4.697462 3.712646 4.960567 0.000000 2.958290 5.892252 2.588976 3.466650 4.653638 2.169988 3.931150 7.183927 4.815075 1.092607 3.465630 3.932320 2.182700 8.305704 7.602073 9.597709 8.996590 9.914523 6.023117 5.026055 5.870025 0.000000 2.907676 4.993910 5.336077 3.463259 4.714389 3.948487 2.174415 6.315012 5.906133 3.444070 1.093326 6.105207 2.187214 6.954195 7.226231 8.297633 8.527932 9.015037 4.422407 2.472976 6.869456 4.360857 0.000000 7.266660 4.643297 2.077000 3.885448 3.435705 3.309829 5.312280 5.181755 2.177621 4.482643 6.090072 1.096775 5.718270 6.419910 4.970267 7.294214 6.056245 7.142603 5.446633 6.000213 2.487437 4.584645 7.172940 0.000000 8.927432 2.654034 6.776313 4.900469 3.969571 6.233758 4.938673 2.183173 4.778307 7.302455 6.217120 6.127633 7.272020 1.097262 3.446152 2.177007 3.914927 3.444262 2.393281 4.234096 4.620616 8.283772 6.576106 6.870826 0.000000 8.610647 2.748011 4.859362 4.151612 2.906885 4.950162 5.010079 2.186488 2.710104 6.282640 6.303088 3.858850 6.830127 3.446423 1.093626 3.921229 2.172987 3.444263 3.693420 4.903909 2.289557 7.001126 7.070936 4.277440 4.354944 0.000000 11.300233 4.608742 8.655248 7.053426 5.885716 8.333694 7.232090 3.445742 6.340736 9.526722 8.558684 7.751040 9.600804 2.169824 3.923970 1.095541 3.435573 2.180616 4.670523 6.500926 5.805902 10.469522 8.914387 8.277861 2.497415 5.016665 0.000000 11.050737 4.655155 7.231971 6.546828 5.214062 7.409297 7.281413 3.439304 4.945614 8.759879 8.623237 6.090085 9.267502 3.913373 2.166883 3.434512 1.095710 2.178961 5.448093 6.961563 4.160063 9.474681 9.292058 6.260313 5.010592 2.488658 4.345302 0.000000 12.225345 5.361400 8.849835 7.710984 6.368268 8.818042 8.184409 3.940772 6.414328 10.140745 9.568324 7.745086 10.446326 3.444212 3.449123 2.183216 2.183424 1.094766 5.833069 7.609172 5.634193 10.979838 10.075982 8.037024 4.349310 4.346520 2.518111 2.515718 0.000000 1.0452824 0.1600786 0.1425075 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= 199 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7850 LenP2D= 25862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1146.49026640997 -1146.54748156503 -0.057215155067 -1146.65506013559 -0.107578570557 -1146.26918076488 0.385879370710 -1146.71520943021 -0.446028665328 -1146.75042609170 -0.035216661494 -1146.75250235224 -0.002076260537 -1146.75260476932 -0.000102417078 -1146.75261921168 -0.000014442360 -1146.75264890959 -0.000029697909 -1146.75264891563 -0.000000006045 -1146.75264908832 -0.000000172691 -1146.75264927848 -0.000000190155 -1146.75264930512 -0.000000026645 -1146.75264930666 -0.000000001543 -1146.75264930679 -0.000000000127 -1146.75264930684 -0.000000000047 -1146.75264930683 0.000000000008 -1146.75264931 18 1.142642791820e+03 -5.178127123396e+03 1.643988808652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78672148e+00 -9.76438052e-01 -1.08890965e-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 29 17 7 7 6 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 -0.043894497 -0.012832110 0.001892049 0.004233003 0.005661007 0.001323695 -0.016720135 0.004120576 0.001248504 0.006258828 -0.001630277 0.000434074 0.001003007 -0.020756428 -0.000467571 -0.006205455 0.012069042 -0.000309551 0.019170575 0.004311084 -0.001449912 -0.018444001 -0.008388233 -0.005171482 0.002428164 0.012824343 -0.000047123 0.011138127 0.017463532 -0.000593853 -0.011052859 -0.004602370 0.000198637 0.005717564 0.001235562 -0.000486552 0.023380875 -0.006041364 -0.000997678 -0.001913373 -0.000706038 0.000011049 -0.003996029 0.004056811 0.003664432 0.008127187 -0.006699312 -0.005692398 0.003019972 0.007424930 0.007170920 0.011603069 0.001179138 0.000699355 0.000595934 0.001807109 -0.000951985 -0.000387837 -0.005030341 0.001163594 0.002923647 0.000363311 -0.000392541 0.001083411 0.000352149 -0.000017295 -0.000588318 -0.002819500 0.000139822 -0.000348590 -0.001395581 -0.000336007 -0.003569902 -0.002881323 -0.003913024 -0.001866831 0.000219608 0.001784168 0.002404445 -0.001850889 -0.002091510 0.001079489 0.001977508 0.002683670 0.004820530 0.000568055 0.000504513 0.043894497 0.008221506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.76113463689 -1146.76116046691 -0.000025830019 -1146.76116031938 0.000000147525 -1146.76116059204 -0.000000272652 -1146.76116061808 -0.000000026043 -1146.76116062565 -0.000000007570 -1146.76116062621 -0.000000000558 -1146.76116062625 -0.000000000046 -1146.76116062628 -0.000000000021 -1146.76116063 9 1.141976393855e+03 -5.148315330306e+03 1.629414347873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705252 -14.050982 -13.994211 -9.978592 -9.974525 -9.968358 -9.953775 -9.940763 -9.937611 -9.933301 -9.930782 -9.921671 -9.921353 -9.920748 -9.920531 -9.918776 -9.915279 -9.915076 -9.184257 -7.010025 -6.996339 -6.995898 -0.896803 -0.865395 -0.810501 -0.788080 -0.762940 -0.733834 -0.696143 -0.691709 -0.680790 -0.674836 -0.601221 -0.587094 -0.573846 -0.563736 -0.540862 -0.508626 -0.500286 -0.476193 -0.464442 -0.449188 -0.427807 -0.419941 -0.409630 -0.406482 -0.401098 -0.392956 -0.386497 -0.383322 -0.376147 -0.358338 -0.339399 -0.335954 -0.333574 -0.325673 -0.319140 -0.310772 -0.287673 -0.271066 -0.261968 -0.241063 -0.236125 -0.223300 -0.206856 -0.189469 -0.090730 -0.059445 -0.052484 -0.045752 -0.019426 -0.017209 0.027209 0.043553 0.080652 0.086442 0.102025 0.110069 0.118683 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5.908266 8.806403 22.250640 22.304499 22.459178 22.522404 22.530043 22.541205 22.562059 22.600935 22.618527 22.650136 22.670621 22.691216 22.719340 22.757235 22.768595 31.521677 31.553067 217.708064 137.016890 22.045163 22.045950 15.956221 15.956389 15.957266 15.953994 15.955220 15.952728 15.954475 15.954684 15.955173 15.955799 15.953184 15.955978 15.954754 15.953549 15.956195 21.398102 20.479071 20.497492 20.497648 1.837091 1.828828 1.991122 1.572400 2.143362 1.798348 1.690783 1.609857 1.742102 1.922264 1.632641 1.638039 1.478252 1.554205 1.558038 1.334528 1.377057 1.441172 1.330909 1.468969 1.509937 1.426794 1.436311 1.293363 1.327762 1.270700 1.390152 1.119278 1.582393 1.153123 1.456470 1.281785 1.445841 1.579465 1.338049 1.313404 1.629137 2.396332 1.312492 1.139432 1.314251 1.573389 1.892649 1.549801 1.528543 1.513454 1.379021 1.497500 1.909761 2.465865 1.611633 1.529952 1.281946 1.697852 1.325446 1.389215 1.692796 1.279073 1.285668 1.396700 1.367388 1.653741 1.377054 1.297004 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57.404843 57.405984 57.402357 57.410233 57.391844 57.397140 57.398811 57.399000 57.392378 57.381281 57.380801 80.070259 80.068957 561.921411 1.141976393855D+03 PT1799.300S Sun Dec 3 20:31:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N C 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 -0.007424 -0.525000 -0.035812 0.249797 0.361181 -0.025626 -0.322922 0.466315 -0.335980 -0.297500 -0.266183 -0.390879 -0.134559 -0.453429 -0.396655 -0.196896 -0.218605 -0.254389 0.302911 0.199740 0.267255 0.287307 0.256934 0.238177 0.245875 0.282841 0.232591 0.234563 0.236369 0.00000 -9.96836 -9.95377 -9.94076 -9.93761 -9.93330 -9.93078 -9.92167 -9.92135 -9.92075 -9.92053 -9.91878 -9.91528 -9.91508 -9.18426 -7.01002 -6.99634 -6.99590 -0.89680 -0.86539 -0.81050 -0.78808 -0.76294 -0.73383 -0.69614 -0.69171 -0.68079 -0.67484 -0.60122 -0.58709 -0.57385 -0.56374 -0.54086 -0.50863 -0.50029 -0.47619 -0.46444 -0.44919 -0.42781 -0.41994 -0.40963 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70525 -14.05098 -13.99421 -9.97859 -9.97452 -9.96836 -9.95377 -9.94076 -9.93761 -9.93330 -9.93078 -9.92167 -9.92135 -9.92075 -9.92053 -9.91878 -9.91528 -9.91508 -9.18426 -7.01002 -6.99634 -6.99590 -0.89680 -0.86539 -0.81050 -0.78808 -0.76294 -0.73383 -0.69614 -0.69171 -0.68079 -0.67484 -0.60122 -0.58709 -0.57385 -0.56374 -0.54086 -0.50863 -0.50029 -0.47619 -0.46444 -0.44919 -0.42781 -0.41994 -0.40963 -0.40648 -0.40110 -0.39296 -0.38650 -0.38332 -0.37615 -0.35834 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0.81410 0.74576 0.53125 0.94422 0.89782 0.80567 0.15032 -0.00482 0.26889 1.17437 0.81397 0.75418 0.54358 0.93106 0.92599 0.76303 0.15591 0.01525 0.21215 1.17438 0.81406 0.75172 0.53964 0.90487 0.93998 0.77176 -0.01443 0.14993 0.22982 1.17444 0.81411 0.76922 0.50802 0.87568 0.96279 0.73969 0.14672 0.16515 0.22419 1.17451 0.81397 0.75060 0.65473 0.76456 0.94496 0.82287 -0.05257 -0.03430 0.25496 1.17435 0.81411 0.74798 0.55153 0.91668 0.85722 0.85166 0.10249 0.22024 0.20667 1.17434 0.81411 0.75079 0.53321 0.92957 0.85739 0.84133 0.09488 0.21033 0.18140 1.17443 0.81416 0.75774 0.51523 0.91874 0.84105 0.84104 0.02783 0.15781 0.14789 1.17443 0.81413 0.75654 0.52910 0.91334 0.83953 0.84796 -0.01340 0.17637 0.17676 1.17440 0.81420 0.75358 0.53097 0.93742 0.83263 0.83846 0.14659 0.11126 0.11594 0.49752 0.19639 0.51719 0.27188 0.51322 0.22479 0.50687 0.20478 0.51163 0.23119 0.51666 0.24429 0.51485 0.25393 0.51508 0.21288 0.51559 0.25497 0.51557 0.25463 0.51522 0.25165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N C 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 -0.053210 -0.508132 -0.040106 0.246752 0.349711 -0.023939 -0.351323 0.470454 -0.327500 -0.289477 -0.261743 -0.380014 -0.094298 -0.442917 -0.387348 -0.195919 -0.214764 -0.255459 0.306095 0.210932 0.261998 0.288355 0.257180 0.239047 0.231214 0.272044 0.229444 0.229792 0.233133 0.00000 1.89824101e+00 -8.63745059e-01 -1.50386069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8248 -2.1954 -0.3822 5.3146 -117.3779 -105.8357 -113.2941 2.8741 0.0007 5.4164 -5.2087 6.3335 -1.1249 2.8741 0.0007 5.4164 250.1875 15.5046 4.7216 53.3238 11.8404 5.2673 46.2458 10.6042 -4.0995 19.5655 -7892.9296 -1228.9702 -269.0529 -331.6407 -14.8477 -118.1715 -40.0171 -36.9944 -37.1860 -1588.4120 -1401.7767 -264.1200 65.6106 -31.0100 -66.8224 0 -1146.7611606 6.809E-9 3.181E-5 -3.8725062,4.7088087,-0.8363024,2.1367859,0.0004996,4.0269967 C01 [X(C15H11Cl1N2)] 1.898241 -0.8637451 -0.1503861 @ 0.000056469 0.000021889 -0.000002752 -0.000003421 0.000067594 -0.000020441 -0.000045547 0.000055773 0.000013265 0.000050200 0.000015500 -0.000011607 0.000004258 -0.000110947 -0.000008959 -0.000056598 -0.000049002 0.000031494 0.000009306 0.000030349 -0.000005053 -0.000053756 -0.000024527 0.000007499 -0.000009143 0.000056941 0.000026272 0.000089165 0.000005416 -0.000012211 0.000030152 0.000048730 -0.000001766 0.000041403 -0.000018241 -0.000074151 -0.000124589 -0.000054827 -0.000003779 0.000028750 0.000003304 0.000018778 0.000018040 0.000006911 -0.000006450 -0.000012101 -0.000010286 -0.000012298 -0.000000485 0.000000188 0.000000913 -0.000003232 -0.000002716 0.000012246 -0.000006858 -0.000010093 0.000011898 -0.000019138 -0.000026201 0.000002585 0.000011243 -0.000000738 0.000010393 0.000003428 0.000025617 -0.000001809 -0.000003612 -0.000015003 -0.000002348 0.000014566 0.000001848 0.000023522 -0.000011916 -0.000004308 -0.000010694 -0.000003236 0.000002006 0.000006896 -0.000002763 -0.000007933 -0.000001482 -0.000004110 -0.000000410 0.000006819 0.000003524 -0.000006837 0.000003221 243.62689999999986 AuxInfo=1/0/N:18,16,17,14,15,11,7,9,12,10,13,8,4,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s5;s6;s7;s3s9;s1s10s11;s8;s8;s14;s15;s16s17;s2;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000223164 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,7,9,12,10,13,8,4,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s5;s6;s7;s3s9;s1s10s11;s8;s8;s14;s15;s16s17;s2;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30166.inp" -scrdir="/scratch/" chk=000223164-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 000223164 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 35 14 14 12 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 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 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000047 0.067334 0.021352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.022018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.1634558606 210 488 210 66 66 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:18,16,17,14,15,11,7,9,12,10,13,8,4,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s5;s6;s7;s3s9;s1s10s11;s8;s8;s14;s15;s16s17;s2;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.925264 0.000000 5.189747 4.296742 0.000000 4.653935 2.458775 2.502935 0.000000 6.106672 1.399929 2.898527 1.453903 0.000000 4.124753 3.762596 1.390285 1.449848 2.485459 0.000000 4.095155 2.928116 3.776636 1.431566 2.543928 2.477490 0.000000 8.324776 1.422281 5.326256 3.811771 2.544419 5.021403 4.305933 0.000000 6.842201 2.472882 2.460466 2.450239 1.409610 2.783664 3.790917 3.085940 0.000000 2.787413 4.944803 2.407575 2.489045 3.799257 1.432983 2.838814 6.281979 4.216496 0.000000 2.792394 4.324242 4.243936 2.467979 3.817685 2.855573 1.398211 5.703381 4.916196 2.463375 0.000000 6.403750 3.753830 1.349664 2.788701 2.448269 2.326605 4.216156 4.501682 1.422547 3.625512 5.029727 0.000000 1.823854 5.141143 3.681327 2.830371 4.282961 2.439013 2.428875 6.537767 5.059462 1.389948 1.423518 4.764893 0.000000 9.202566 2.440549 6.562065 4.884273 3.739073 6.172454 5.133832 1.421683 4.350424 7.360345 6.493370 5.761628 7.470938 0.000000 9.028711 2.493279 5.506627 4.469537 3.129313 5.467903 5.172667 1.421354 3.173480 6.801670 6.540382 4.500509 7.228812 2.451907 0.000000 10.573917 3.738744 7.707523 6.195953 4.963765 7.440577 6.491235 2.457413 5.358557 8.677932 7.856478 6.773959 8.832558 1.410135 2.828455 0.000000 10.424412 3.769731 6.831215 5.874108 4.520316 6.867448 6.522089 2.451306 4.454013 8.210127 7.896137 5.738635 8.629685 2.817734 1.410657 2.439230 0.000000 11.138723 4.266738 7.832200 6.623021 5.289259 7.749431 7.099699 2.846011 5.408907 9.062026 8.487203 6.771544 9.357723 2.451327 2.457835 1.414315 1.414355 0.000000 6.632979 1.020950 4.809463 2.608468 2.063515 4.024007 2.578944 2.071745 3.329517 5.000491 3.918824 4.486127 4.935907 2.583714 3.335741 3.971547 4.492988 4.758578 0.000000 4.933017 2.642127 4.692343 2.204399 2.813144 3.481085 1.096359 3.880881 4.201675 3.933753 2.140952 4.913559 3.412696 4.505556 4.877829 5.836888 6.128776 6.547764 2.019870 0.000000 7.928482 2.753009 3.418366 3.457324 2.183885 3.872260 4.712875 2.840491 1.091668 5.304292 5.919673 2.174545 6.138626 4.025898 2.643942 4.812351 3.729654 4.697461 3.712646 4.960567 0.000000 2.958290 5.892252 2.588976 3.466650 4.653638 2.169988 3.931150 7.183927 4.815074 1.092606 3.465630 3.932320 2.182700 8.305704 7.602073 9.597709 8.996590 9.914523 6.023116 5.026055 5.870025 0.000000 2.907677 4.993909 5.336077 3.463258 4.714389 3.948487 2.174414 6.315012 5.906133 3.444070 1.093326 6.105207 2.187214 6.954194 7.226230 8.297632 8.527932 9.015036 4.422407 2.472975 6.869456 4.360857 0.000000 7.266660 4.643297 2.077000 3.885447 3.435705 3.309828 5.312279 5.181755 2.177621 4.482642 6.090071 1.096774 5.718270 6.419909 4.970267 7.294214 6.056245 7.142603 5.446632 6.000213 2.487437 4.584644 7.172939 0.000000 8.927433 2.654034 6.776312 4.900470 3.969571 6.233758 4.938673 2.183172 4.778307 7.302455 6.217121 6.127633 7.272019 1.097262 3.446152 2.177006 3.914927 3.444261 2.393282 4.234096 4.620616 8.283772 6.576106 6.870826 0.000000 8.610647 2.748011 4.859362 4.151612 2.906885 4.950162 5.010078 2.186488 2.710104 6.282640 6.303087 3.858851 6.830127 3.446422 1.093625 3.921229 2.172986 3.444262 3.693420 4.903909 2.289556 7.001126 7.070935 4.277440 4.354943 0.000000 11.300232 4.608741 8.655247 7.053426 5.885716 8.333694 7.232090 3.445741 6.340736 9.526722 8.558683 7.751040 9.600803 2.169824 3.923970 1.095541 3.435573 2.180616 4.670523 6.500926 5.805902 10.469521 8.914386 8.277861 2.497414 5.016664 0.000000 11.050738 4.655155 7.231971 6.546829 5.214062 7.409297 7.281413 3.439304 4.945614 8.759879 8.623237 6.090086 9.267502 3.913373 2.166884 3.434512 1.095710 2.178961 5.448093 6.961564 4.160064 9.474682 9.292057 6.260314 5.010592 2.488658 4.345302 0.000000 12.225344 5.361399 8.849834 7.710984 6.368267 8.818042 8.184408 3.940772 6.414327 10.140744 9.568323 7.745086 10.446325 3.444212 3.449122 2.183215 2.183424 1.094766 5.833069 7.609172 5.634193 10.979838 10.075981 8.037024 4.349309 4.346520 2.518111 2.515717 0.000000 C15H11ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:18,16,17,14,15,11,7,9,12,10,13,8,4,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s5;s6;s7;s3s9;s1s10s11;s8;s8;s14;s15;s16s17;s2;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0452825 0.1600786 0.1425075 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= 9045 NPrTT= 46163 LenC2= 7850 LenP2D= 25862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1146.51596035768 -1146.55892801661 -0.042967658932 -1146.65787198316 -0.098943966552 -1146.32932757216 0.328544411005 -1146.73199922101 -0.402671648852 -1146.75843649478 -0.026437273769 -1146.76088919765 -0.002452702873 -1146.76104470659 -0.000155508936 -1146.76105601513 -0.000011308544 -1146.76105886924 -0.000002854103 -1146.76112252843 -0.000063659196 -1146.76112269607 -0.000000167637 -1146.76112254922 0.000000146849 -1146.76112280330 -0.000000254082 -1146.76112280928 -0.000000005983 -1146.76112280958 -0.000000000300 -1146.76112280970 -0.000000000112 -1146.76112280973 -0.000000000035 -1146.76112281 18 1.141976380394e+03 -5.148315215681e+03 1.629414256616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138734. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 8.97D+02 1.86D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 1.53D+02 2.33D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 9.20D-01 1.24D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.04D-03 4.46D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 3.24D-07 4.37D-05. 15 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 3.51D-11 4.95D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 5.04D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.979 1.814 184.997 -0.313 9.464 88.563 610.161 -1.691 428.260 -1.016 27.915 152.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1867.300S Sun Dec 3 20:39:41 2017 -100.70526 -14.05098 -13.99421 -9.97859 -9.97452 -9.96837 -9.95377 -9.94076 -9.93760 -9.93329 -9.93077 -9.92168 -9.92136 -9.92074 -9.92054 -9.91879 -9.91528 -9.91509 -9.18427 -7.01003 -6.99635 -6.99591 -0.89680 -0.86540 -0.81050 -0.78808 -0.76294 -0.73384 -0.69614 -0.69171 -0.68079 -0.67484 -0.60122 -0.58709 -0.57385 -0.56374 -0.54086 -0.50863 -0.50029 -0.47619 -0.46444 -0.44919 -0.42781 -0.41994 -0.40963 -0.40648 -0.40110 -0.39296 -0.38650 -0.38332 -0.37615 -0.35834 -0.33940 -0.33595 -0.33358 -0.32567 -0.31914 -0.31078 -0.28767 -0.27106 -0.26197 -0.24106 -0.23613 -0.22330 -0.20685 -0.18947 -0.09073 -0.05944 -0.05249 -0.04576 -0.01942 -0.01720 0.02721 0.04355 0.08063 0.08644 0.10204 0.11009 0.11869 0.12094 0.12807 0.13595 0.14126 0.14396 0.15168 0.15346 0.16274 0.17080 0.17467 0.19767 0.20158 0.21993 0.22678 0.23325 0.23561 0.23998 0.25250 0.26170 0.26981 0.27228 0.28090 0.28844 0.29270 0.30325 0.31441 0.31936 0.32624 0.33060 0.33521 0.33653 0.34443 0.34673 0.35091 0.35873 0.36174 0.36439 0.37078 0.37853 0.38221 0.38638 0.39105 0.40058 0.40275 0.40841 0.41411 0.41693 0.43160 0.43878 0.44310 0.45100 0.45326 0.46889 0.47821 0.49724 0.51919 0.52638 0.54144 0.54373 0.57336 0.57419 0.58898 0.60290 0.60948 0.61688 0.62186 0.62938 0.64498 0.64862 0.66495 0.67093 0.67899 0.69693 0.70636 0.72129 0.74506 0.77134 0.80349 0.85157 0.85338 0.89240 0.89667 0.90205 0.92047 0.92890 0.94864 0.95305 0.96654 0.97320 0.98090 1.00103 1.01427 1.01945 1.06809 1.11250 1.11888 1.13457 1.14828 1.19259 1.20050 1.21692 1.24734 1.30305 1.31025 1.38601 1.42269 1.46119 1.49044 1.50532 5.87294 5.90655 5.90827 8.80638 22.25064 22.30450 22.45919 22.52240 22.53005 22.54120 22.56207 22.60094 22.61852 22.65013 22.67062 22.69122 22.71934 22.75723 22.76860 31.52168 31.55307 217.70805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N C 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 -0.053242 -0.508098 -0.040238 0.246737 0.349764 -0.023615 -0.351420 0.470340 -0.327706 -0.289462 -0.261728 -0.379888 -0.094326 -0.442902 -0.387263 -0.195864 -0.214814 -0.255485 0.306085 0.210932 0.262024 0.288337 0.257161 0.239019 0.231243 0.272019 0.229418 0.229831 0.233141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N C C C C C C C C C C C C C C C -0.053242 -0.202013 -0.040238 0.246737 0.349764 -0.023615 -0.140488 0.470340 -0.065682 -0.001124 -0.004567 -0.140869 -0.094326 -0.211659 -0.115244 0.033554 0.015017 -0.022344 0.00000 1.83857615e+00 -9.93253685e-01 -7.24409504e-02 3.41978645e+02 1.81447070e+00 1.84997384e+02 -3.12659243e-01 9.46352387e+00 8.85630345e+01 -8.2659 -2.9913 0.0018 0.0023 0.0024 3.5305 34.1357 44.3505 68.1114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1113 44.2937 68.1062 93.2314 147.0635 156.4291 224.5777 235.2798 245.9490 271.8730 336.6726 364.4257 408.1958 419.3578 443.8667 476.6070 498.7061 519.7785 523.0094 568.5616 590.5333 613.8941 615.7776 635.5204 657.2335 694.3176 744.3528 764.1597 770.1045 800.5940 818.5543 829.1669 845.9811 851.6677 879.7145 898.3170 907.6029 941.3346 956.7231 971.2247 985.1180 989.5999 1022.4805 1044.0094 1061.6995 1084.8604 1101.0631 1162.6307 1173.0978 1189.5641 1208.9776 1236.3885 1251.9411 1291.5748 1324.0816 1336.8933 1355.0373 1377.7286 1393.3478 1414.5445 1436.3747 1439.2001 1481.7217 1489.5514 1524.9998 1554.1798 1580.2612 1599.1204 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