Gaussian 09 GINC-KIMIK2020 CBGUSER 000296028 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 197.57679999999993 0 1 AuxInfo=1/0/N:9,11,5,13,12,10,7,14,6,4,8,1,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28ClO1NC3CC3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s6;s6;s7;s10s12;s1s8;s5;s5;s7;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16387.inp" -scrdir="/scratch/" chk=000296028.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 000296028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 8 4 5 8 6 7 9 15 16 10 11 12 17 14 18 19 20 13 21 22 23 24 13 25 26 27 28 1.7687 1.2146 1.4471 1.4931 1.4052 1.4128 1.4054 1.5259 1.1119 1.1181 1.4047 1.4918 1.3948 1.0901 1.5194 1.0982 1.0961 1.0965 1.3957 1.0899 1.1003 1.1009 1.0984 1.3991 1.089 1.0896 1.1101 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 3 9 9 15 4 4 10 4 4 12 2 2 3 5 5 5 18 18 19 6 6 13 6 6 6 22 22 23 7 7 13 10 10 12 1 1 1 8 8 27 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 8 8 6 7 7 9 15 16 15 16 16 10 11 11 12 17 17 3 14 14 18 19 20 19 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 8 27 28 27 28 28 117.097 122.6254 119.764 120.1982 119.0394 120.762 112.118 108.2665 107.7859 110.7442 110.0608 107.7138 118.2787 121.9718 119.7466 119.8671 119.8364 120.2952 120.5257 124.1031 115.337 111.3934 112.0751 110.8328 107.5826 107.1381 107.5902 120.9499 119.4333 119.6167 112.6725 110.7289 112.3755 106.65 106.9329 107.1361 119.907 119.984 120.1087 120.235 119.8521 119.9129 109.0898 108.6269 108.6697 111.6548 111.1742 107.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 7 7 3 3 6 6 3 3 3 15 15 15 16 16 16 4 4 11 11 4 4 4 10 10 10 4 4 17 17 2 2 2 3 3 3 6 6 21 21 7 7 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 6 7 6 7 9 15 16 9 15 16 2 14 2 14 10 11 10 11 12 17 12 17 18 19 20 18 19 20 18 19 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 1 27 28 1 27 28 12 26 12 26 10 26 10 26 -87.387 92.3969 100.8648 -79.3512 -77.4425 45.0214 161.277 94.5531 -142.9829 -26.7273 175.9878 -6.0533 4.4519 -177.5893 179.7771 0.397 -0.0031 -179.3832 -179.918 -0.3314 -0.1353 179.4513 -59.6047 60.9912 -178.7938 179.3495 -60.0546 60.1604 60.3581 -179.046 -58.831 0.1237 -179.7964 179.518 -0.4021 -28.7972 90.5505 -149.6821 151.8316 -88.8207 30.9467 0.1538 179.9753 -179.4308 0.3906 4.5573 124.6276 -115.2658 -173.3193 -53.2489 66.8576 -0.1064 179.9599 179.8135 -0.1201 -0.0347 179.8989 -179.8559 0.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33746 LenC2= 6347 LenP2D= 21388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.41D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00189 0.00376 0.00687 0.00904 0.01226 0.01652 0.01895 0.02075 0.02082 0.02092 0.02126 0.02136 0.02141 0.02222 0.03131 0.04487 0.05091 0.05281 0.05561 0.05720 0.06290 0.07221 0.07274 0.07581 0.09414 0.13147 0.15234 0.15499 0.15769 0.15917 0.15978 0.15991 0.16007 0.16009 0.16025 0.16060 0.16090 0.16112 0.21487 0.21757 0.22040 0.22667 0.23943 0.24532 0.24647 0.24911 0.25634 0.26045 0.29186 0.29772 0.31064 0.32141 0.32526 0.32619 0.32876 0.33148 0.33426 0.33658 0.33806 0.33870 0.33956 0.34128 0.34530 0.34812 0.34846 0.34910 0.35183 0.36920 0.39777 0.41537 0.43029 0.45240 0.45724 0.46373 0.48752 0.50695 0.82540 RFO step: Lambda=-1.25795979D-08. 1 2 0.00076786 0.00000044 0.00000024 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.58510 2.40263 2.74162 2.81874 2.63150 2.69416 2.67803 2.91413 2.08635 2.08545 2.68030 2.86510 2.66667 2.07176 2.88677 2.08434 2.08786 2.08896 2.66946 2.07193 2.08568 2.09264 2.08437 2.67091 2.06969 2.07024 2.07436 2.07277 2.05697 2.16895 2.05084 2.09878 2.07591 2.10792 1.96301 1.87827 1.87420 1.92940 1.91602 1.90105 2.05384 2.12221 2.10710 2.10370 2.07479 2.10467 2.12879 2.09657 2.05767 1.92334 1.94242 1.91869 1.90434 1.88795 1.88588 2.12461 2.07131 2.08721 1.93835 1.94794 1.93514 1.87300 1.89155 1.87511 2.08325 2.09632 2.10359 2.09298 2.09297 2.09724 1.92774 1.83343 1.83645 2.00157 1.89671 1.96017 -1.36423 1.74087 1.90223 -1.27585 -1.53735 0.59187 2.63609 1.48794 -2.66602 -0.62181 2.99795 -0.16321 -0.01917 3.10286 3.11233 -0.03680 0.00790 -3.14123 -3.11889 0.01524 -0.01398 3.12014 -1.07781 1.03726 3.12604 3.10542 -1.06270 1.02608 1.00777 3.12283 -1.07157 0.00031 3.13131 -3.13381 -0.00281 -0.75055 1.33871 -2.85471 2.38327 -1.81065 0.27912 0.01151 -3.13724 -3.12249 0.01195 1.72485 -2.49107 -0.28138 -1.39756 0.66971 2.87940 -0.00259 3.13638 -3.13349 0.00548 -0.00332 3.14090 -3.13772 0.00650 0.00002 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00008 0.00002 0.00002 -0.00006 0.00002 0.00001 -0.00001 0.00005 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00009 -0.00001 0.00001 -0.00003 0.00003 -0.00006 0.00014 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00008 0.00005 -0.00008 0.00008 -0.00031 -0.00031 -0.00076 -0.00076 -0.00053 -0.00050 -0.00044 -0.00010 -0.00008 -0.00001 0.00060 0.00106 0.00015 0.00062 -0.00004 0.00000 -0.00003 0.00001 0.00007 0.00014 0.00007 0.00014 0.00027 0.00028 0.00030 0.00015 0.00016 0.00018 0.00020 0.00021 0.00023 -0.00003 -0.00001 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00003 -0.00001 -0.00003 -0.00004 -0.00005 -0.00011 -0.00012 -0.00017 -0.00012 -0.00005 -0.00063 -0.00058 -0.00051 0.00005 0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00006 0.00005 0.00001 0.00003 -0.00005 0.00005 -0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00003 -0.00007 0.00010 0.00001 -0.00019 -0.00012 -0.00028 -0.00021 -0.00039 -0.00045 -0.00048 -0.00030 -0.00037 -0.00039 0.00025 0.00023 0.00017 0.00014 0.00006 -0.00004 -0.00001 -0.00011 -0.00007 -0.00001 0.00000 0.00006 0.00004 0.00003 0.00008 0.00011 0.00010 0.00015 0.00014 0.00013 0.00017 0.00001 -0.00007 0.00011 0.00003 -0.00036 -0.00040 -0.00038 -0.00047 -0.00050 -0.00049 0.00001 0.00004 -0.00004 -0.00002 -0.00044 -0.00052 -0.00048 -0.00042 -0.00050 -0.00046 0.00001 -0.00004 0.00009 0.00004 -0.00002 0.00003 -0.00004 0.00000 0.00012 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00013 -0.00003 -0.00005 0.00002 0.00003 -0.00002 0.00009 0.00004 -0.00006 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00006 -0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00005 -0.00011 -0.00003 0.00002 0.00009 -0.00050 -0.00043 -0.00103 -0.00097 -0.00092 -0.00096 -0.00092 -0.00041 -0.00044 -0.00041 0.00085 0.00129 0.00031 0.00076 0.00002 -0.00004 -0.00004 -0.00011 0.00000 0.00013 0.00007 0.00019 0.00031 0.00031 0.00037 0.00026 0.00026 0.00032 0.00034 0.00034 0.00040 -0.00002 -0.00009 0.00004 -0.00002 -0.00043 -0.00044 -0.00045 -0.00050 -0.00051 -0.00052 -0.00003 -0.00001 -0.00015 -0.00014 -0.00062 -0.00065 -0.00053 -0.00105 -0.00108 -0.00097 0.00006 0.00000 0.00013 0.00007 -0.00003 0.00003 -0.00005 0.00001 3.58523 2.40264 2.74164 2.81871 2.63151 2.69417 2.67804 2.91417 2.08634 2.08544 2.68031 2.86511 2.66668 2.07176 2.88672 2.08434 2.08787 2.08897 2.66947 2.07194 2.08569 2.09263 2.08438 2.67092 2.06969 2.07025 2.07434 2.07279 2.05692 2.16909 2.05081 2.09873 2.07592 2.10795 1.96298 1.87836 1.87424 1.92934 1.91601 1.90102 2.05382 2.12223 2.10711 2.10368 2.07477 2.10471 2.12878 2.09652 2.05772 1.92329 1.94245 1.91867 1.90435 1.88793 1.88593 2.12462 2.07130 2.08722 1.93839 1.94791 1.93514 1.87298 1.89154 1.87512 2.08324 2.09633 2.10359 2.09299 2.09296 2.09723 1.92781 1.83338 1.83634 2.00154 1.89673 1.96026 -1.36473 1.74044 1.90120 -1.27682 -1.53827 0.59092 2.63517 1.48754 -2.66647 -0.62221 2.99880 -0.16191 -0.01886 3.10361 3.11236 -0.03684 0.00786 -3.14134 -3.11889 0.01536 -0.01392 3.12034 -1.07750 1.03756 3.12641 3.10567 -1.06244 1.02640 1.00810 3.12317 -1.07117 0.00029 3.13122 -3.13376 -0.00283 -0.75099 1.33827 -2.85515 2.38277 -1.81116 0.27860 0.01148 -3.13725 -3.12264 0.01181 1.72423 -2.49172 -0.28191 -1.39861 0.66863 2.87843 -0.00253 3.13638 -3.13337 0.00554 -0.00335 3.14093 -3.13777 0.00651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.003052 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.549232e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 8 4 5 8 6 7 9 15 16 10 11 12 17 14 18 19 20 13 21 22 23 24 13 25 26 27 28 1.8972 1.2714 1.4508 1.4916 1.3925 1.4257 1.4172 1.5421 1.104 1.1036 1.4184 1.5161 1.4111 1.0963 1.5276 1.103 1.1048 1.1054 1.4126 1.0964 1.1037 1.1074 1.103 1.4134 1.0952 1.0955 1.0977 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 3 3 3 9 9 15 4 4 10 4 4 12 2 2 3 5 5 5 18 18 19 6 6 13 6 6 6 22 22 23 7 7 13 10 10 12 1 1 1 8 8 27 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 8 8 6 7 7 9 15 16 15 16 16 10 11 11 12 17 17 3 14 14 18 19 20 19 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 8 27 28 27 28 28 117.8557 124.2718 117.5044 120.2511 118.9407 120.7746 112.472 107.617 107.3835 110.5467 109.7797 108.9221 117.6766 121.5939 120.7281 120.533 118.8766 120.589 121.9704 120.1245 117.8956 110.1994 111.2927 109.9328 109.1104 108.1717 108.0532 121.7314 118.6775 119.5884 111.0591 111.6085 110.8752 107.315 108.3778 107.4358 119.3614 120.1102 120.5271 119.9187 119.9182 120.1629 110.4514 105.0478 105.2208 114.6815 108.6735 112.3095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 7 7 3 3 6 6 3 3 3 15 15 15 16 16 16 4 4 11 11 4 4 4 10 10 10 4 4 17 17 2 2 2 3 3 3 6 6 21 21 7 7 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 6 7 6 7 9 15 16 9 15 16 2 14 2 14 10 11 10 11 12 17 12 17 18 19 20 18 19 20 18 19 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 1 27 28 1 27 28 12 26 12 26 10 26 10 -78.1649 99.7445 108.9899 -73.1008 -88.0836 33.9117 151.0368 85.2527 -152.752 -35.6269 171.7699 -9.351 -1.0984 177.7806 178.3234 -2.1088 0.4529 -179.9793 -178.6992 0.873 -0.8012 178.7711 -61.7539 59.4303 179.109 177.9273 -60.8884 58.7902 57.7408 178.925 -61.3963 0.0178 179.4107 -179.554 -0.161 -43.0036 76.7026 -163.5626 136.5512 -103.7427 15.9922 0.6596 -179.7504 -178.9052 0.6848 98.8266 -142.7276 -16.122 -80.074 38.3718 164.9774 -0.1483 179.7015 -179.5359 0.3139 -0.19 179.9606 -179.7783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.57679999999993 AuxInfo=1/0/N:9,11,5,13,12,10,7,14,6,4,8,1,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28ClO1NC3CC3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s6;s6;s7;s10s12;s1s8;s5;s5;s7;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859388 0.000000 3.988696 2.276773 0.000000 4.595081 3.602407 1.447131 0.000000 5.183581 2.776123 1.493110 2.508382 0.000000 5.262472 4.530936 2.479303 1.412801 3.341160 0.000000 5.055855 4.349621 2.458431 1.405420 3.362475 2.449970 0.000000 2.682338 1.214571 1.405239 2.502331 2.507442 3.454851 3.272250 0.000000 5.940339 3.550038 2.504638 3.209568 1.525854 4.295263 3.461002 3.377339 0.000000 6.215068 5.827479 3.750209 2.418627 4.580727 1.404737 2.797300 4.687285 5.301110 0.000000 5.457484 4.583086 2.930673 2.540387 3.531965 1.491826 3.827804 3.732509 4.829404 2.505669 0.000000 6.040814 5.686718 3.738748 2.423441 4.597310 2.822630 1.394799 4.555265 4.660194 2.423189 4.314238 0.000000 6.558071 6.311791 4.239254 2.792256 5.094498 2.436771 2.418421 5.134636 5.455452 1.395693 3.795547 1.399062 0.000000 1.768714 2.419371 2.472021 2.843177 3.865769 3.586820 3.347444 1.519446 4.649063 4.545086 4.032429 4.361028 4.871383 0.000000 5.964040 3.712469 2.122868 2.665629 1.111943 3.060008 3.651113 3.332811 2.183243 4.222620 3.053146 4.666707 4.899720 4.549337 0.000000 5.083821 2.375536 2.121150 3.407348 1.118051 4.142681 4.345612 2.591102 2.179135 5.474648 4.015874 5.627171 6.098021 4.084354 1.800828 0.000000 4.973736 4.155313 2.669429 2.165162 3.422137 3.434343 1.090083 3.246597 3.141186 3.887343 4.703357 2.160495 3.408965 3.431634 3.967622 4.327735 0.000000 5.520577 3.208707 2.778654 3.635542 2.181012 4.896065 3.700646 3.218758 1.098218 5.914502 5.494196 4.981928 5.953727 4.437870 3.104376 2.534211 3.095409 0.000000 6.345923 4.291079 2.798606 2.985208 2.187862 4.058347 2.886603 3.849070 1.096089 4.819422 4.866987 3.900586 4.758966 4.882251 2.548541 3.107459 2.590222 1.770522 0.000000 6.872216 4.286392 3.455178 4.180814 2.172661 5.120141 4.473908 4.306200 1.096459 6.110049 5.493468 5.586749 6.312768 5.663666 2.530906 2.515136 4.173236 1.765779 1.769189 0.000000 6.931532 6.644324 4.634293 3.408982 5.389341 2.160043 3.887131 5.537670 6.217367 1.089871 2.702758 3.407717 2.153890 5.351710 4.885755 6.213454 4.977174 6.895773 5.768748 6.953789 0.000000 4.696461 3.760648 2.590008 2.726100 3.246339 2.168338 4.109433 3.068150 4.690026 3.395435 1.100313 4.858321 4.571931 3.474056 3.006569 3.459992 4.814614 5.217626 4.953672 5.362215 3.708220 0.000000 6.331442 5.032476 3.329676 3.071607 3.458835 2.144774 4.324453 4.327723 4.719679 3.023964 1.100875 4.810137 4.282241 4.904319 2.678238 3.922416 5.158357 5.543308 4.776204 5.189170 3.116053 1.765433 0.000000 5.881526 5.425935 3.929388 3.410953 4.623840 2.163201 4.579239 4.562030 5.920602 2.681478 1.098356 4.832562 4.055167 4.588152 4.130821 5.054755 5.527723 6.564890 5.915722 6.587935 2.472327 1.766649 1.769419 0.000000 6.647194 6.418089 4.612871 3.411438 5.409426 3.911581 2.156254 5.332887 5.221178 3.409674 5.403140 1.088957 2.161417 5.067535 5.553270 6.445646 2.488922 5.425637 4.359627 6.117360 4.305235 5.929844 5.877496 5.900157 0.000000 7.468996 7.385944 5.328806 3.881812 6.152593 3.420438 3.405241 6.200029 6.449028 2.156150 4.661151 2.159827 1.089558 5.836854 5.901387 7.168862 4.308877 6.954112 5.678343 7.267325 2.476646 5.511500 5.101571 4.747073 2.488674 0.000000 2.369597 3.172977 2.740924 2.750086 4.184732 3.042206 3.455241 2.187680 5.170469 3.907233 3.355560 4.234977 4.425392 1.110114 4.626059 4.473705 3.860056 5.165267 5.317526 6.168290 4.567465 2.883409 4.353500 3.710672 5.056049 5.338877 0.000000 2.369917 3.120469 2.830116 2.851624 4.223451 3.770900 2.855207 2.181365 4.696127 4.486825 4.571514 3.761041 4.486018 1.109738 4.935328 4.639675 2.784035 4.401815 4.726270 5.771552 5.392388 4.230238 5.435329 5.134404 4.289907 5.389007 1.790694 0.000000 0.7775054 0.4255119 0.3578896 -9.95364 -9.93667 -9.93046 -9.91921 -9.91813 -9.91718 -9.91594 -9.90088 -9.88743 -9.16577 -6.99187 -6.97724 -6.97705 -0.97910 -0.86814 -0.79386 -0.79247 -0.72138 -0.70267 -0.68408 -0.64024 -0.63295 -0.57381 -0.56917 -0.55112 -0.50473 -0.47111 -0.45426 -0.44629 -0.43311 -0.42386 -0.40521 -0.39599 -0.38751 -0.38430 -0.37888 -0.36645 -0.35792 -0.35301 -0.33662 -0.33308 -0.32877 -0.32245 -0.31835 -0.30361 -0.25175 -0.24906 -0.24418 -0.23566 -0.21181 -0.20934 -0.05575 -0.05072 -0.01932 0.01390 0.06455 0.07160 0.08352 0.09677 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2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22405 0.97392 1.01152 1.08573 0.91877 1.78844 1.79680 1.80329 0.22833 0.22776 0.22742 0.74373 0.84858 0.92888 0.63173 0.82916 0.96586 1.13244 0.85924 0.97178 0.83555 1.09911 1.26385 1.05034 0.22317 0.39900 0.37134 1.15918 0.83102 0.80953 0.77390 0.94317 0.96923 1.17043 0.05050 0.15026 0.40565 1.17435 0.81389 0.75542 0.39533 0.81600 0.83298 0.93545 -0.08691 0.16401 -0.02623 1.17434 0.81424 0.73377 0.63541 0.96800 0.75455 0.89993 0.19883 0.04979 0.12479 1.17438 0.81386 0.75906 0.37489 0.91296 0.77431 0.90617 -0.13377 0.15959 -0.09724 1.17437 0.81397 0.75598 0.51159 0.92278 0.78348 0.92248 0.08789 0.23457 0.13914 1.17448 0.81414 0.78912 0.19859 0.85936 0.88630 0.76846 0.08117 0.05569 0.14666 1.17421 0.81435 0.72717 0.67633 0.93309 0.90109 0.89260 0.22289 0.17580 0.16476 1.17436 0.81402 0.75291 0.54390 0.91162 0.78751 0.93076 0.09451 0.23819 0.12713 1.17414 0.81430 0.72206 0.72797 0.94190 0.92912 0.88344 0.24051 0.23456 0.15925 1.17437 0.81412 0.75431 0.52802 0.90928 0.77963 0.93778 0.01074 0.20846 0.12970 1.17439 0.81412 0.75645 0.52458 0.93110 0.77339 0.91607 0.14539 0.21388 -0.01302 1.17425 0.81405 0.72056 0.85042 0.83852 0.86275 0.97291 0.09757 0.14384 0.26712 0.51335 0.27141 0.50316 0.24280 0.51648 0.21680 0.51141 0.24808 0.51488 0.25533 0.51221 0.26264 0.51864 0.23822 0.50886 0.24353 0.50933 0.24781 0.51185 0.25547 0.51835 0.24386 0.51838 0.24696 0.50305 0.21071 0.50348 0.20490 -5.5205 1.3628 0.4055 5.7006 -104.6876 -91.0389 -82.7169 7.0973 0.4627 -1.4282 -11.8731 1.7756 10.0976 7.0973 0.4627 -1.4282 -158.3761 67.6120 9.9942 -23.9066 18.3657 3.9345 -32.0416 16.5200 12.9837 0.1209 -2511.0690 -1370.6686 -688.6625 233.5567 84.3176 204.5981 -47.5604 67.7195 -51.6568 -658.8048 -493.1873 -347.5368 -27.5194 24.0988 62.6757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.57679999999993 AuxInfo=1/0/N:9,11,5,13,12,10,7,14,6,4,8,1,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28ClO1NC3CC3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s6;s6;s7;s10s12;s1s8;s5;s5;s7;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.601386 0.000000 3.463706 2.330344 0.000000 3.656786 3.670176 1.450803 0.000000 4.743203 2.765492 1.491615 2.520322 0.000000 3.812600 4.665943 2.494291 1.425689 3.286889 0.000000 4.464388 4.371478 2.470423 1.417155 3.443793 2.471531 0.000000 2.821006 1.271415 1.392527 2.513819 2.466280 3.533370 3.250113 0.000000 5.905313 3.342620 2.522179 3.341463 1.542091 4.371607 3.706695 3.268915 0.000000 4.711553 5.964442 3.771166 2.433678 4.551669 1.418353 2.809871 4.768525 5.427945 0.000000 3.776356 4.753406 2.951509 2.568296 3.420116 1.516146 3.868954 3.840727 4.814243 2.551080 0.000000 5.254345 5.745738 3.770735 2.455928 4.678339 2.863601 1.411140 4.574380 4.927333 2.446387 4.379672 0.000000 5.359889 6.423334 4.274403 2.824167 5.128503 2.472801 2.438201 5.198007 5.669727 1.412619 3.859243 1.413383 0.000000 1.897155 2.428914 2.502646 2.935456 3.867954 3.787188 3.384799 1.527611 4.637890 4.763171 4.253455 4.461927 5.053443 0.000000 5.160401 3.773839 2.107288 2.603938 1.104050 2.928588 3.629579 3.322500 2.189077 4.098190 2.912610 4.635270 4.823379 4.572506 0.000000 4.755281 2.425601 2.103898 3.371110 1.103572 4.006040 4.403303 2.567765 2.178926 5.365086 3.778437 5.674391 6.072764 4.049181 1.796387 0.000000 4.828223 4.102400 2.666738 2.170454 3.536472 3.454678 1.096328 3.162778 3.420938 3.905959 4.737299 2.183526 3.437909 3.367363 3.981459 4.448300 0.000000 5.871441 2.861343 2.799348 3.809952 2.183856 5.011028 4.036744 3.067677 1.102985 6.102899 5.483303 5.351279 6.255697 4.395978 3.101176 2.505161 3.497012 0.000000 6.204358 4.064109 2.798871 3.141358 2.199120 4.204823 3.140990 3.714619 1.104848 5.024627 4.947396 4.202403 5.035924 4.868165 2.554512 3.105340 2.828746 1.798666 0.000000 6.822276 4.116058 3.469848 4.278280 2.182278 5.133826 4.701222 4.223068 1.105432 6.172101 5.396791 5.832970 6.482269 5.659117 2.520914 2.525902 4.461449 1.788591 1.788758 0.000000 5.229787 6.804674 4.657602 3.426828 5.338503 2.169421 3.906272 5.637766 6.318945 1.096419 2.740541 3.437390 2.174199 5.598435 4.747555 6.064819 5.002377 7.053111 5.964352 6.977328 0.000000 2.949631 4.063852 2.737007 2.789244 3.348773 2.172424 4.160246 3.260520 4.843546 3.365550 1.103695 4.888564 4.566915 3.628739 3.142710 3.443185 4.879158 5.332846 5.164336 5.474689 3.646159 0.000000 4.651311 4.928895 3.154768 3.015471 3.106621 2.182102 4.316268 4.201694 4.471060 3.187220 1.107376 4.901728 4.441495 4.935245 2.338730 3.408082 5.104328 5.271592 4.681234 4.847345 3.342584 1.780995 0.000000 4.213278 5.753490 4.015590 3.463012 4.514186 2.169588 4.630247 4.820823 5.892588 2.659007 1.103001 4.875384 4.063488 5.021663 3.933173 4.838080 5.588704 6.581933 5.970178 6.442733 2.400551 1.789521 1.781816 0.000000 6.078099 6.450808 4.646531 3.447593 5.516198 3.958823 2.177502 5.335136 5.526886 3.442530 5.474903 1.095230 2.183978 5.134128 5.543543 6.532512 2.518501 5.854114 4.684888 6.421832 4.346249 5.963720 5.976969 5.950318 0.000000 6.238936 7.505730 5.369918 3.919645 6.192104 3.459009 3.434033 6.272284 6.680010 2.177016 4.727564 2.180330 1.095524 6.031974 5.826753 7.146020 4.349498 7.282282 5.976713 7.453994 2.500410 5.491853 5.300323 4.741479 2.520168 0.000000 2.426006 3.291758 2.746106 2.655302 4.205255 3.545792 2.707010 2.222382 4.828877 4.251298 4.363045 3.601862 4.285284 1.097705 4.800482 4.638193 2.728519 4.668704 4.807300 5.909954 5.150753 3.977733 5.125255 5.062515 4.177771 5.200642 0.000000 2.427952 2.535413 3.386329 3.976218 4.606537 4.883184 4.279970 2.147012 5.212297 5.840682 5.290399 5.357371 6.052004 1.096862 5.435222 4.638102 4.053120 4.754178 5.517577 6.207349 6.674122 4.575619 5.937763 6.046154 5.905571 6.999361 1.822686 0.000000 0.6873215 0.5304330 0.4012930 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 172 172 172 172 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33746 LenC2= 6385 LenP2D= 21407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1016.48863383806 -1016.44818542817 0.040448409889 -1016.65091704645 -0.202731618281 -1016.62090607379 0.030010972663 -1016.75728816439 -0.136382090603 -1016.77782314537 -0.020534980980 -1016.77869670683 -0.000873561461 -1016.77895294783 -0.000256241000 -1016.77898262467 -0.000029676836 -1016.77898436013 -0.000001735463 -1016.77891183769 0.000072522449 -1016.77891201605 -0.000000178364 -1016.77891196159 0.000000054464 -1016.77891218422 -0.000000222631 -1016.77891220254 -0.000000018327 -1016.77891220472 -0.000000002181 -1016.77891220480 -0.000000000073 -1016.77891220480 0.000000000001 -1016.77891220 18 1.013282878465e+03 -4.374605687758e+03 1.351843534708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17192710e+00 5.36161473e-01 1.59531003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028942584 -0.026753430 -0.005240878 0.067795546 0.019063588 0.006620069 -0.006059490 0.000068534 -0.000294334 0.010864576 0.001097965 0.000709947 0.007328919 -0.005532522 0.009943496 -0.000174521 -0.001219217 0.001061677 0.003964755 0.002192714 -0.003414372 -0.060368391 0.003380618 0.002428864 0.001253359 0.003800299 -0.005177208 -0.003847224 -0.001689207 0.003971912 0.008035403 -0.001591437 0.011364691 -0.005236706 0.000550790 -0.011200626 -0.011234662 -0.002479802 -0.002875502 -0.032331578 0.004936401 -0.002615449 0.001636365 -0.001765840 -0.002733506 -0.007672283 -0.002297128 -0.004343586 0.003242522 0.000997625 -0.001817348 0.003785747 -0.002313881 -0.001469598 -0.005769393 -0.000252787 -0.001190522 0.000777540 0.005349374 0.003106762 -0.001918902 -0.001743762 0.003631460 0.002570280 0.001171720 -0.001208007 -0.000284821 0.003497640 0.003175057 -0.003822753 -0.002037079 0.000832085 -0.001631805 0.000302107 -0.004148648 -0.003977942 -0.001144560 -0.000951823 0.002298015 0.003918875 -0.002977345 0.001834861 0.000492401 0.004812731 0.067795546 0.012264705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.79298264580 -1016.79299675586 -0.000014110057 -1016.79299668540 0.000000070456 -1016.79299679206 -0.000000106652 -1016.79299681993 -0.000000027875 -1016.79299682503 -0.000000005100 -1016.79299682542 -0.000000000387 -1016.79299682545 -0.000000000034 -1016.79299682545 0.000000000001 -1016.79299683 9 1.012640301734e+03 -4.389622092281e+03 1.359761282605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.693326 -18.739949 -14.043991 -10.009230 -9.962109 -9.957376 -9.937964 -9.932144 -9.922271 -9.920109 -9.919798 -9.917065 -9.897466 -9.890122 -9.171740 -6.997899 -6.983882 -6.983393 -0.954265 -0.869574 -0.786385 -0.771081 -0.712796 -0.701016 -0.680961 -0.642482 -0.630292 -0.580037 -0.571530 -0.548293 -0.504753 -0.470420 -0.449724 -0.436722 -0.435124 -0.408181 -0.396410 -0.393584 -0.389970 -0.379983 -0.376867 -0.364698 -0.354397 -0.351129 -0.334624 -0.327352 -0.322048 -0.319284 -0.314741 -0.305606 -0.262734 -0.256176 -0.245990 -0.232428 -0.214757 -0.206751 -0.074260 -0.056498 -0.049370 0.015333 0.071769 0.073289 0.086641 0.093652 0.102916 0.116405 0.120412 0.126338 0.129319 0.131719 0.136295 0.146365 0.153680 0.155979 0.162616 0.168752 0.177526 0.185270 0.193697 0.199797 0.208114 0.212339 0.233218 0.247595 0.254481 0.260953 0.268613 0.271315 0.280397 0.286586 0.294997 0.306134 0.318284 0.330288 0.339981 0.347109 0.355729 0.361688 0.367133 0.371218 0.387534 0.398631 0.407822 0.413084 0.416211 0.441705 0.449477 0.457861 0.473332 0.482581 0.486685 0.495868 0.503762 0.526580 0.559121 0.564243 0.604355 0.611891 0.617157 0.629244 0.658750 0.682347 0.694581 0.705841 0.729248 0.741522 0.756524 0.787022 0.790620 0.854894 0.861427 0.881288 0.902068 0.915445 0.930439 0.948017 0.969187 0.987476 1.009603 1.034980 1.061074 1.070967 1.086310 1.094755 1.108914 1.137855 1.147613 1.162160 1.171659 1.197493 1.204950 1.253949 1.297412 1.314842 1.350206 1.455953 1.533266 1.670682 5.905856 5.923623 5.938351 8.676122 22.293837 22.414732 22.514071 22.550605 22.567907 22.579583 22.627033 22.633978 22.661310 22.680174 22.773584 31.543471 41.548950 217.547923 137.017156 29.117654 22.045477 15.958044 15.956002 15.955657 15.958687 15.955253 15.954314 15.955681 15.956065 15.954849 15.955592 15.956934 21.398665 20.479627 20.497670 20.498426 2.407387 2.062682 1.561897 2.473598 1.533876 1.571424 1.786025 1.985873 1.503808 1.563611 1.514082 1.445002 1.445824 1.301910 1.193268 1.294865 1.388860 1.150798 1.453742 1.288592 1.255505 1.104171 1.168893 1.516793 1.651195 1.634180 1.203244 1.091464 1.425978 1.431638 1.497018 1.315725 2.359307 2.290646 1.342179 1.245967 1.942651 2.344722 2.358087 1.465307 1.449370 2.264304 1.323508 1.653885 1.246160 1.302069 1.449588 1.082223 1.174965 1.275912 1.265532 1.197447 1.291163 1.278480 1.230473 1.350806 0.995975 1.151846 1.612775 1.343243 1.314907 1.212574 1.163377 1.116605 1.320918 1.290265 1.358024 1.527016 1.363832 1.319387 1.358990 1.606505 1.373451 1.871831 1.614883 1.643599 1.953913 2.268614 1.465317 1.831112 2.160360 1.723370 2.205345 2.172729 2.448923 1.938744 1.765689 2.023907 1.656837 1.910222 2.402847 2.067950 2.707379 2.002816 2.147267 2.010499 2.438851 1.840626 2.588041 2.828327 2.698811 2.396266 2.064185 2.588571 2.733761 2.855783 2.585384 2.590071 2.833258 2.686891 2.625070 2.788580 2.662575 2.835958 2.987226 2.931212 2.979687 2.809162 3.102750 2.960936 3.206022 3.044853 2.778245 2.823834 2.623240 2.757200 2.742598 2.688410 2.713820 2.876483 2.695215 2.560516 2.789116 2.748735 2.781278 2.758324 2.864450 3.190343 3.961704 5.125276 16.518213 16.568954 16.513717 34.760821 57.408839 57.407586 57.407772 57.409355 57.405232 57.385374 57.392657 57.385780 57.395476 57.395070 57.383553 80.071866 105.845432 561.731867 1.012640301734D+03 PT4326.600S 2018-04-18T00:16:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.022207 -0.205819 -0.262867 0.225716 -0.353638 0.355804 -0.346268 0.226023 -0.682301 -0.374894 -0.827249 -0.246415 -0.236363 -0.741993 0.215244 0.254038 0.266721 0.240511 0.229786 0.225146 0.243136 0.247614 0.242863 0.232682 0.237789 0.234666 0.286245 0.291614 0.00000 -9.95738 -9.93796 -9.93214 -9.92227 -9.92011 -9.91980 -9.91706 -9.89747 -9.89012 -9.17174 -6.99790 -6.98388 -6.98339 -0.95427 -0.86957 -0.78638 -0.77108 -0.71280 -0.70102 -0.68096 -0.64248 -0.63029 -0.58004 -0.57153 -0.54829 -0.50475 -0.47042 -0.44972 -0.43672 -0.43512 -0.40818 -0.39641 -0.39358 -0.38997 -0.37998 -0.37687 -0.36470 -0.35440 -0.35113 -0.33462 -0.32735 -0.32205 -0.31928 -0.31474 -0.30561 -0.26273 -0.25618 -0.24599 -0.23243 -0.21476 -0.20675 -0.07426 -0.05650 -0.04937 0.01533 0.07177 0.07329 0.08664 0.09365 0.10292 0.11640 0.12041 0.12634 0.12932 0.13172 0.13630 0.14636 0.15368 0.15598 0.16262 0.16875 0.17753 0.18527 0.19370 0.19980 0.20811 0.21234 0.23322 0.24759 0.25448 0.26095 0.26861 0.27131 0.28040 0.28659 0.29500 0.30613 0.31828 0.33029 0.33998 0.34711 0.35573 0.36169 0.36713 0.37122 0.38753 0.39863 0.40782 0.41308 0.41621 0.44171 0.44948 0.45786 0.47333 0.48258 0.48668 0.49587 0.50376 0.52658 0.55912 0.56424 0.60435 0.61189 0.61716 0.62924 0.65875 0.68235 0.69458 0.70584 0.72925 0.74152 0.75652 0.78702 0.79062 0.85489 0.86143 0.88129 0.90207 0.91544 0.93044 0.94802 0.96919 0.98748 1.00960 1.03498 1.06107 1.07097 1.08631 1.09475 1.10891 1.13785 1.14761 1.16216 1.17166 1.19749 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22403 0.97416 1.01206 1.08497 0.92693 1.80324 1.79363 1.79020 0.22758 0.22866 0.22867 0.92618 0.80000 0.75947 0.97504 0.82336 0.72489 1.13253 0.85918 0.97347 0.86514 1.06399 1.25091 1.05684 0.25444 0.40869 0.39455 1.15919 0.83101 0.81411 0.76437 0.95060 0.98957 1.13894 0.04798 0.16322 0.37102 1.17437 0.81393 0.75554 0.39877 0.80249 0.83284 0.93587 -0.08981 0.15190 -0.03948 1.17434 0.81422 0.73647 0.63190 0.97303 0.75956 0.89353 0.19105 0.04104 0.13114 1.17443 0.81387 0.75910 0.40518 0.90414 0.76510 0.89885 -0.11581 0.15445 -0.11450 1.17440 0.81401 0.75451 0.52735 0.91347 0.78352 0.91584 0.08531 0.24451 0.13689 1.17455 0.81419 0.78927 0.23918 0.84164 0.87163 0.76967 0.04409 0.03071 0.18607 1.17424 0.81436 0.72534 0.68823 0.93211 0.88667 0.89184 0.22441 0.16246 0.17520 1.17440 0.81404 0.75363 0.55369 0.90240 0.78182 0.92591 0.09489 0.24079 0.14244 1.17417 0.81430 0.72154 0.74011 0.94045 0.92562 0.87146 0.24217 0.21938 0.16139 1.17441 0.81415 0.75439 0.53377 0.90023 0.77609 0.93177 0.01948 0.21334 0.11837 1.17442 0.81415 0.75646 0.53392 0.92528 0.76994 0.90689 0.14620 0.21886 -0.01280 1.17443 0.81399 0.73004 0.86066 0.99980 0.80851 0.79392 0.27693 0.10886 0.14319 0.51623 0.26978 0.50966 0.23518 0.51368 0.23073 0.50854 0.24055 0.51077 0.26815 0.50879 0.27073 0.51575 0.24767 0.50444 0.23918 0.50834 0.26408 0.51069 0.26259 0.51517 0.25128 0.51536 0.25336 0.50883 0.19452 0.50603 0.19584 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.046904 -0.259735 -0.230014 0.263565 -0.346274 0.355187 -0.349798 0.239024 -0.674874 -0.384037 -0.810589 -0.236005 -0.233306 -0.710319 0.213988 0.255156 0.255591 0.250916 0.221080 0.220486 0.236579 0.256377 0.227578 0.226719 0.233558 0.231271 0.296648 0.298130 0.00000 -1.62583290e+00 4.99546413e-01 -2.30631076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1325 1.2697 -0.5862 4.3627 -99.0040 -92.7548 -81.7586 2.5682 -1.1125 3.0564 -7.8315 -1.5823 9.4139 2.5682 -1.1125 3.0564 -89.4975 73.8193 -27.2612 0.2892 -1.6740 -11.5727 -11.1755 12.2981 -7.4127 10.4757 -2044.9496 -1437.7291 -705.4482 19.9865 15.1183 20.0899 85.8784 -2.9156 63.4682 -576.1556 -415.1080 -348.4663 34.8814 -15.1289 -0.6148 0 -1016.7929968 3.703E-9 8.357E-6 -5.8225604,-1.1764081,6.9989685,1.909397,-0.8271124,2.2723636 C01 [X(C11H14Cl1N1O1)] -1.6258329 0.4995464 -0.2306311 @ 0.000002716 -0.000021347 0.000006075 -0.000001820 -0.000006476 -0.000009943 -0.000011545 -0.000002509 -0.000010713 -0.000006278 0.000020201 0.000000000 0.000001251 -0.000011127 -0.000007726 0.000005756 0.000002539 0.000014956 -0.000005946 0.000005175 0.000000615 0.000009222 -0.000004924 0.000017557 -0.000009799 0.000002610 0.000001311 -0.000001735 -0.000004976 -0.000001008 -0.000003278 -0.000004597 -0.000000278 -0.000000360 0.000000083 -0.000000600 -0.000001484 -0.000000308 0.000009704 0.000004897 0.000029024 -0.000041305 0.000007585 0.000007973 -0.000000350 -0.000004119 -0.000000911 0.000000163 0.000000572 -0.000000356 -0.000000072 -0.000000394 0.000001429 -0.000001952 -0.000005088 0.000002042 0.000000052 0.000004343 0.000001533 0.000003663 0.000003763 -0.000004966 0.000005778 0.000009009 -0.000007340 0.000000127 0.000009294 -0.000006345 0.000000917 0.000002110 -0.000001278 0.000003067 -0.000005874 0.000003551 0.000004028 -0.000002689 0.000000653 0.000005345 -0.000003119 0.000003883 0.000005424 0.000003013 -0.000003236 -0.000004836 197.57679999999993 AuxInfo=1/0/N:9,11,5,13,12,10,7,14,6,4,8,1,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28ClO1NC3CC3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s6;s6;s7;s10s12;s1s8;s5;s5;s7;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000296028 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.57679999999993 0 1 AuxInfo=1/0/N:9,11,5,13,12,10,7,14,6,4,8,1,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28ClO1NC3CC3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s6;s6;s7;s10s12;s1s8;s5;s5;s7;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17551.inp" -scrdir="/scratch/" chk=000296028-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 000296028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000055 0.060738 0.018491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.176710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.4275277588 176 404 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.57679999999993 AuxInfo=1/0/N:9,11,5,13,12,10,7,14,6,4,8,1,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28ClO1NC3CC3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s6;s6;s7;s10s12;s1s8;s5;s5;s7;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.601386 0.000000 3.463706 2.330344 0.000000 3.656786 3.670176 1.450803 0.000000 4.743203 2.765491 1.491615 2.520321 0.000000 3.812600 4.665942 2.494291 1.425688 3.286889 0.000000 4.464388 4.371478 2.470422 1.417155 3.443793 2.471530 0.000000 2.821005 1.271416 1.392527 2.513818 2.466280 3.533369 3.250113 0.000000 5.905312 3.342619 2.522179 3.341463 1.542091 4.371607 3.706694 3.268915 0.000000 4.711552 5.964442 3.771165 2.433678 4.551668 1.418352 2.809871 4.768524 5.427945 0.000000 3.776356 4.753406 2.951509 2.568296 3.420116 1.516147 3.868955 3.840726 4.814244 2.551080 0.000000 5.254345 5.745739 3.770735 2.455929 4.678339 2.863602 1.411140 4.574380 4.927333 2.446388 4.379673 0.000000 5.359889 6.423335 4.274403 2.824167 5.128503 2.472801 2.438201 5.198006 5.669728 1.412620 3.859243 1.413384 0.000000 1.897155 2.428915 2.502645 2.935457 3.867954 3.787187 3.384799 1.527611 4.637890 4.763171 4.253455 4.461928 5.053443 0.000000 5.160400 3.773838 2.107288 2.603937 1.104049 2.928588 3.629578 3.322500 2.189077 4.098190 2.912610 4.635270 4.823379 4.572505 0.000000 4.755281 2.425601 2.103899 3.371110 1.103573 4.006040 4.403303 2.567765 2.178926 5.365086 3.778438 5.674392 6.072764 4.049181 1.796387 0.000000 4.828223 4.102400 2.666738 2.170454 3.536472 3.454677 1.096328 3.162778 3.420938 3.905959 4.737299 2.183526 3.437909 3.367364 3.981458 4.448300 0.000000 5.871441 2.861342 2.799349 3.809953 2.183856 5.011028 4.036744 3.067678 1.102985 6.102900 5.483303 5.351280 6.255698 4.395979 3.101176 2.505161 3.497013 0.000000 6.204358 4.064108 2.798871 3.141358 2.199119 4.204824 3.140990 3.714619 1.104848 5.024628 4.947397 4.202404 5.035925 4.868165 2.554512 3.105339 2.828746 1.798666 0.000000 6.822275 4.116057 3.469849 4.278280 2.182277 5.133826 4.701222 4.223068 1.105433 6.172101 5.396791 5.832971 6.482269 5.659117 2.520913 2.525901 4.461449 1.788591 1.788758 0.000000 5.229787 6.804675 4.657602 3.426828 5.338503 2.169421 3.906272 5.637765 6.318946 1.096419 2.740542 3.437390 2.174198 5.598434 4.747555 6.064819 5.002376 7.053111 5.964352 6.977328 0.000000 2.949631 4.063852 2.737007 2.789244 3.348772 2.172424 4.160245 3.260519 4.843546 3.365550 1.103695 4.888565 4.566916 3.628739 3.142709 3.443185 4.879157 5.332846 5.164335 5.474688 3.646160 0.000000 4.651311 4.928896 3.154769 3.015471 3.106622 2.182102 4.316269 4.201694 4.471060 3.187220 1.107376 4.901729 4.441495 4.935245 2.338731 3.408082 5.104328 5.271593 4.681235 4.847345 3.342584 1.780995 0.000000 4.213279 5.753491 4.015591 3.463012 4.514186 2.169588 4.630247 4.820823 5.892588 2.659006 1.103001 4.875385 4.063488 5.021663 3.933173 4.838080 5.588704 6.581934 5.970179 6.442733 2.400551 1.789522 1.781815 0.000000 6.078099 6.450808 4.646530 3.447593 5.516198 3.958823 2.177502 5.335136 5.526886 3.442530 5.474903 1.095230 2.183978 5.134127 5.543543 6.532512 2.518500 5.854114 4.684889 6.421832 4.346248 5.963720 5.976969 5.950318 0.000000 6.238936 7.505730 5.369918 3.919644 6.192104 3.459009 3.434033 6.272284 6.680010 2.177017 4.727564 2.180330 1.095524 6.031973 5.826753 7.146020 4.349497 7.282282 5.976714 7.453994 2.500410 5.491853 5.300323 4.741479 2.520167 0.000000 2.426006 3.291758 2.746105 2.655302 4.205255 3.545791 2.707009 2.222382 4.828876 4.251297 4.363045 3.601862 4.285284 1.097705 4.800481 4.638193 2.728519 4.668704 4.807300 5.909953 5.150752 3.977732 5.125254 5.062515 4.177770 5.200641 0.000000 2.427951 2.535414 3.386328 3.976219 4.606537 4.883183 4.279970 2.147012 5.212296 5.840682 5.290399 5.357371 6.052005 1.096862 5.435221 4.638102 4.053121 4.754178 5.517577 6.207349 6.674122 4.575618 5.937763 6.046155 5.905571 6.999360 1.822687 0.000000 C11H14ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.57679999999993 AuxInfo=1/0/N:9,11,5,13,12,10,7,14,6,4,8,1,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28ClO1NC3CC3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s6;s6;s7;s10s12;s1s8;s5;s5;s7;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6873216 0.5304330 0.4012930 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33746 LenC2= 6385 LenP2D= 21407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1016.49797060008 -1016.20442391189 0.293546688188 -1016.59940161160 -0.394977699708 -1016.67026769561 -0.070866084008 -1016.77212848527 -0.101860789665 -1016.78981114003 -0.017682654758 -1016.79245594225 -0.002644802219 -1016.79285917672 -0.000403234467 -1016.79288248857 -0.000023311849 -1016.79288412362 -0.000001635050 -1016.79301171975 -0.000127596132 -1016.79301197474 -0.000000254995 -1016.79301180089 0.000000173858 -1016.79301204551 -0.000000244621 -1016.79301207151 -0.000000026008 -1016.79301207203 -0.000000000517 -1016.79301207208 -0.000000000052 -1016.79301207209 -0.000000000009 -1016.79301207 18 1.012640249217e+03 -4.389621750198e+03 1.359760961150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 2.95D+02 7.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 9.81D+01 2.03D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 3.03D-01 5.41D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.33D-04 1.14D-03. 51 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 2.15D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 1.68D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 7.14D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.986 12.213 118.122 3.817 -11.970 124.656 300.101 32.318 188.246 4.227 -39.023 237.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1502.400S 2018-04-18T00:23:01.000+02:00 -100.69335 -18.73995 -14.04399 -10.00923 -9.96212 -9.95738 -9.93797 -9.93214 -9.92227 -9.92011 -9.91980 -9.91707 -9.89747 -9.89012 -9.17176 -6.99792 -6.98390 -6.98341 -0.95427 -0.86957 -0.78638 -0.77109 -0.71280 -0.70102 -0.68096 -0.64249 -0.63029 -0.58004 -0.57153 -0.54829 -0.50475 -0.47042 -0.44972 -0.43672 -0.43513 -0.40818 -0.39641 -0.39359 -0.38997 -0.37998 -0.37687 -0.36470 -0.35440 -0.35113 -0.33463 -0.32736 -0.32205 -0.31929 -0.31474 -0.30561 -0.26274 -0.25619 -0.24599 -0.23243 -0.21476 -0.20675 -0.07427 -0.05650 -0.04937 0.01533 0.07177 0.07329 0.08664 0.09365 0.10291 0.11640 0.12042 0.12634 0.12931 0.13172 0.13629 0.14636 0.15368 0.15599 0.16261 0.16875 0.17753 0.18527 0.19370 0.19981 0.20811 0.21234 0.23322 0.24760 0.25448 0.26096 0.26862 0.27130 0.28040 0.28656 0.29500 0.30612 0.31829 0.33028 0.33998 0.34710 0.35573 0.36168 0.36714 0.37121 0.38755 0.39860 0.40782 0.41311 0.41622 0.44171 0.44946 0.45790 0.47330 0.48259 0.48668 0.49589 0.50376 0.52660 0.55912 0.56423 0.60436 0.61189 0.61718 0.62927 0.65881 0.68236 0.69460 0.70580 0.72919 0.74156 0.75651 0.78702 0.79062 0.85488 0.86143 0.88127 0.90206 0.91542 0.93042 0.94804 0.96917 0.98745 1.00959 1.03497 1.06109 1.07098 1.08629 1.09475 1.10890 1.13785 1.14762 1.16216 1.17165 1.19751 1.20495 1.25396 1.29738 1.31485 1.35020 1.45595 1.53326 1.67067 5.90577 5.92362 5.93839 8.67610 22.29384 22.41473 22.51407 22.55060 22.56791 22.57957 22.62703 22.63398 22.66131 22.68017 22.77358 31.54347 41.54895 217.54790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.046969 -0.259733 -0.229980 0.263682 -0.346428 0.355192 -0.349714 0.239035 -0.674915 -0.384000 -0.810703 -0.236041 -0.233294 -0.710274 0.214048 0.255157 0.255549 0.250947 0.221094 0.220504 0.236563 0.256363 0.227598 0.226732 0.233562 0.231262 0.296621 0.298143 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C C C C C C C C C -0.046969 -0.259733 -0.229980 0.263682 0.122777 0.355192 -0.094165 0.239035 0.017630 -0.147437 -0.100010 -0.002479 -0.002032 -0.115510 0.00000 -1.61919586e+00 5.54866125e-01 -1.24056936e-01 1.56985626e+02 1.22133967e+01 1.18121798e+02 3.81711644e+00 -1.19703687e+01 1.24656489e+02 -11.7507 -9.2787 0.0009 0.0016 0.0021 3.9800 28.9968 54.1060 62.7135 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 28.1948 53.9739 62.5055 73.1383 86.8269 106.1799 115.7228 180.2928 196.1239 220.3976 249.9975 277.2321 339.1330 363.5979 394.0280 425.7269 469.1539 498.3511 533.9914 567.1260 572.4278 634.9371 682.3647 731.5895 743.4952 767.9676 777.7393 793.3176 873.7767 893.9731 933.2347 942.6431 953.9218 986.0478 990.7651 1041.4601 1047.4098 1057.4359 1090.3416 1104.6920 1128.3994 1155.1598 1173.6607 1205.5728 1254.6562 1257.1247 1279.8748 1292.7594 1353.3022 1365.5950 1380.1809 1386.8355 1401.1258 1430.5129 1434.5919 1448.7556 1467.2973 1471.3832 1475.2454 1483.8496 1485.3481 1576.8557 1588.5582 1609.0856 2978.3648 2987.6036 3019.3548 3061.1351 3075.7068 3081.7829 3086.2930 3095.9313 3106.5738 3124.4243 3130.4811 3145.2878 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