Gaussian 09 GINC-KIMIK2075 CBGUSER 000044600 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 201.56549999999993 0 1 AuxInfo=1/0/N:9,10,12,13,7,8,6,5,14,11,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,14.1/rA:26ClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s6;s2s3s7;s9;s10;s1s12s13;s5;s7;s7;s8;s8;s9;s10;s4;s4;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9022.inp" -scrdir="/scratch/" chk=000044600.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000044600 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 11 26 11 8 22 23 6 7 8 15 9 10 11 16 17 18 19 12 20 13 21 14 24 14 25 1.721 1.3591 0.981 1.2231 1.4584 1.0191 1.0185 1.5256 1.5457 1.5466 1.0997 1.3781 1.3782 1.5153 1.0977 1.0946 1.0969 1.0964 1.3949 1.0857 1.395 1.0823 1.3949 1.0871 1.3947 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 22 6 6 6 7 7 8 5 5 9 5 5 5 11 11 16 4 4 4 5 5 18 6 6 12 6 6 13 2 2 3 9 9 14 10 10 14 1 1 12 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 22 23 23 7 8 15 8 15 15 9 10 10 11 16 17 16 17 17 5 18 19 18 19 19 12 20 20 13 21 21 3 7 7 14 24 24 14 25 25 12 13 13 111.8499 109.6663 110.0506 106.257 110.3045 109.1522 107.939 113.4274 107.3352 108.5136 118.7886 118.7576 122.4538 113.9187 109.076 112.7604 104.3197 110.8274 105.1979 113.1584 108.4986 108.1655 110.401 109.9263 106.4421 118.7686 121.6224 119.609 118.7741 124.51 116.678 122.8864 111.5191 125.569 120.0081 119.1836 120.8082 119.9975 119.244 120.7566 119.9951 120.007 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 22 22 22 23 23 23 7 7 8 8 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 10 10 5 5 9 9 5 5 16 16 17 17 6 6 20 20 6 6 21 21 9 9 24 24 10 10 25 25 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 5 18 19 5 18 19 9 10 9 10 9 10 11 16 17 11 16 17 11 16 17 4 18 19 4 18 19 4 18 19 12 20 12 20 13 21 13 21 2 3 2 3 2 3 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 12 -0.7385 -178.9949 50.6091 173.4906 -71.4283 -65.9361 56.9454 172.0265 -150.0617 29.9996 84.6795 -95.2591 -33.0791 146.9823 61.3236 177.4062 -66.1132 -175.8861 -59.8034 56.6772 -56.0332 60.0494 176.5301 -179.6996 58.4795 -58.6526 56.8763 -64.9446 177.9233 -62.3033 175.8758 58.7437 -179.9316 -0.0218 0.0047 179.9144 179.9438 2.2606 0.0075 -177.6757 -150.5252 31.2749 90.6452 -87.5547 -22.0967 159.7034 -0.0117 179.9685 -179.9233 0.0569 -0.0127 -179.523 177.8508 -1.6595 179.9525 0.0065 -0.0274 -179.9734 -179.9401 0.0058 -0.4373 179.5087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5793 LenP2D= 19569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.79D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00173 0.00270 0.00297 0.00480 0.01135 0.01848 0.02150 0.02157 0.02159 0.02171 0.02208 0.02222 0.02227 0.02277 0.02337 0.03840 0.04067 0.04187 0.04420 0.04990 0.05285 0.05425 0.05518 0.09115 0.09468 0.12883 0.13178 0.15122 0.15599 0.15978 0.15997 0.16029 0.16037 0.16056 0.16823 0.18552 0.20372 0.21896 0.22072 0.22377 0.23353 0.24548 0.24994 0.25032 0.26080 0.26772 0.28207 0.29223 0.31071 0.32700 0.33818 0.34014 0.34037 0.34263 0.34578 0.35154 0.35252 0.35339 0.36089 0.37821 0.42515 0.43380 0.44395 0.44567 0.46097 0.47381 0.48910 0.50891 0.51163 0.52750 0.89945 RFO step: Lambda=-1.68822002D-09. 1 2 0.00116219 0.00000061 0.00000039 0.00000004 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 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 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 3.45239 2.65040 1.88279 2.36511 2.76149 1.92759 1.92538 2.88440 2.92728 2.97509 2.09331 2.67953 2.68490 2.86361 2.10029 2.08501 2.09181 2.09151 2.67135 2.07088 2.66831 2.07234 2.65853 2.06689 2.66116 2.06730 1.90418 2.04834 2.06363 2.00573 1.96117 1.93976 1.88893 1.93170 1.86507 1.87296 2.10535 2.11499 2.06269 1.96069 1.89201 1.96140 1.86763 1.90461 1.87302 2.02609 1.88732 1.90333 1.91019 1.87633 1.85315 2.11905 2.08377 2.08025 2.11790 2.09893 2.06635 2.12631 1.94609 2.21059 2.07074 2.10939 2.10304 2.07146 2.11023 2.10150 2.07995 2.07870 2.12453 0.00287 -3.11945 1.10683 -3.02269 -1.01483 -1.41917 0.73449 2.74235 -2.03978 1.12097 2.06792 -1.05452 0.01546 -3.10698 1.23878 -2.98431 -0.91712 -2.86448 -0.80438 1.26280 -0.83055 1.22955 -2.98646 -3.05632 1.08517 -0.92037 1.03485 -1.10685 -3.11239 -0.99419 -3.13588 1.14176 -3.12140 0.03635 0.00161 -3.12383 3.12128 -0.02426 -0.00162 3.13603 -2.59976 0.56225 1.60896 -1.51222 -0.41245 2.74955 0.00049 -3.13614 3.12596 -0.01068 -0.00047 3.14114 -3.13819 0.00342 -3.14059 -0.00269 -0.00394 3.13396 3.14059 0.00268 -0.00103 -3.13893 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00009 0.00010 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00005 0.00007 0.00000 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 0.00001 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00006 0.00002 0.00003 0.00000 -0.00008 -0.00006 -0.00009 0.00142 0.00118 0.00137 0.00113 0.00133 0.00110 0.00039 0.00040 0.00039 0.00048 0.00050 0.00049 0.00047 0.00048 0.00048 0.00002 0.00006 0.00003 0.00004 0.00008 0.00005 0.00006 0.00009 0.00006 -0.00021 -0.00020 0.00002 0.00003 0.00022 0.00023 -0.00001 0.00000 -0.00119 -0.00115 -0.00128 -0.00124 -0.00118 -0.00115 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00006 0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00028 -0.00028 -0.00028 0.00013 0.00014 0.00014 0.00015 0.00014 0.00014 -0.00007 -0.00004 -0.00008 -0.00006 -0.00003 -0.00006 -0.00006 -0.00003 -0.00007 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00030 -0.00028 -0.00031 -0.00028 -0.00031 -0.00028 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00007 0.00009 -0.00009 0.00013 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00006 0.00005 -0.00001 -0.00002 -0.00003 -0.00006 -0.00004 -0.00004 0.00001 0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00009 0.00003 0.00005 0.00001 -0.00035 -0.00034 -0.00038 0.00155 0.00132 0.00151 0.00128 0.00147 0.00124 0.00032 0.00036 0.00032 0.00042 0.00047 0.00043 0.00040 0.00045 0.00041 0.00004 0.00008 0.00005 0.00006 0.00010 0.00007 0.00007 0.00011 0.00009 -0.00021 -0.00018 0.00001 0.00004 0.00021 0.00023 -0.00002 0.00000 -0.00149 -0.00143 -0.00158 -0.00152 -0.00149 -0.00143 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 3.45239 2.65037 1.88279 2.36513 2.76149 1.92757 1.92536 2.88441 2.92728 2.97502 2.09331 2.67953 2.68491 2.86361 2.10030 2.08503 2.09181 2.09152 2.67136 2.07087 2.66831 2.07234 2.65853 2.06689 2.66117 2.06730 1.90418 2.04840 2.06371 2.00582 1.96107 1.93989 1.88890 1.93171 1.86506 1.87294 2.10537 2.11497 2.06269 1.96075 1.89207 1.96139 1.86761 1.90458 1.87296 2.02605 1.88727 1.90334 1.91025 1.87637 1.85313 2.11905 2.08376 2.08026 2.11790 2.09892 2.06636 2.12630 1.94608 2.21062 2.07075 2.10938 2.10305 2.07145 2.11024 2.10149 2.07996 2.07869 2.12453 0.00290 -3.11936 1.10687 -3.02265 -1.01482 -1.41952 0.73415 2.74198 -2.03823 1.12229 2.06943 -1.05324 0.01693 -3.10574 1.23910 -2.98394 -0.91680 -2.86405 -0.80391 1.26323 -0.83015 1.23000 -2.98605 -3.05628 1.08525 -0.92032 1.03491 -1.10675 -3.11231 -0.99411 -3.13577 1.14185 -3.12161 0.03617 0.00162 -3.12379 3.12149 -0.02403 -0.00163 3.13604 -2.60125 0.56081 1.60738 -1.51374 -0.41394 2.74813 0.00049 -3.13615 3.12593 -0.01071 -0.00046 3.14116 -3.13820 0.00342 -3.14060 -0.00269 -0.00395 3.13396 3.14059 0.00268 -0.00103 -3.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.004888 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342634e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 11 26 11 8 22 23 6 7 8 15 9 10 11 16 17 18 19 12 20 13 21 14 24 14 25 1.8269 1.4025 0.9963 1.2516 1.4613 1.02 1.0189 1.5264 1.549 1.5743 1.1077 1.4179 1.4208 1.5154 1.1114 1.1033 1.1069 1.1068 1.4136 1.0959 1.412 1.0966 1.4068 1.0937 1.4082 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 22 6 6 6 7 7 8 5 5 9 5 5 5 11 11 16 4 4 4 5 5 18 6 6 12 6 6 13 2 2 3 9 9 14 10 10 14 1 1 12 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 22 23 23 7 8 15 8 15 15 9 10 10 11 16 17 16 17 17 5 18 19 18 19 19 12 20 20 13 21 21 3 7 7 14 24 24 14 25 25 12 13 13 109.1013 117.3615 118.2374 114.9201 112.3666 111.1401 108.2277 110.6783 106.8604 107.3125 120.6279 121.1802 118.1832 112.3391 108.4044 112.3798 107.0076 109.1261 107.3163 116.0865 108.1353 109.0528 109.446 107.506 106.1774 121.4128 119.3914 119.1895 121.3466 120.2601 118.3929 121.8288 111.503 126.6577 118.6448 120.8591 120.4955 118.6857 120.9071 120.4072 119.1724 119.1006 121.7267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 22 22 22 23 23 23 7 7 8 8 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 10 10 5 5 9 9 5 5 16 16 17 17 6 6 20 20 6 6 21 21 9 9 24 24 10 10 25 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 11 11 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 5 18 19 5 18 19 9 10 9 10 9 10 11 16 17 11 16 17 11 16 17 4 18 19 4 18 19 4 18 19 12 20 12 20 13 21 13 21 2 3 2 3 2 3 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 0.1642 -178.7315 63.4168 -173.1876 -58.1455 -81.3125 42.0831 157.1252 -116.8707 64.2267 118.4828 -60.4197 0.8859 -178.0167 70.977 -170.9881 -52.5473 -164.1225 -46.0875 72.3533 -47.5871 70.4478 -171.1114 -175.1142 62.1755 -52.7334 59.2926 -63.4176 -178.3265 -56.9627 -179.673 65.4181 -178.8429 2.0828 0.092 -178.9823 178.8361 -1.3898 -0.0926 179.6815 -148.9552 32.2143 92.1867 -86.6438 -23.6316 157.5379 0.0281 -179.6878 179.1042 -0.6117 -0.0269 179.9743 -179.8051 0.1961 -179.9428 -0.1541 -0.2258 179.5629 179.9423 0.1535 -0.0589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.56549999999993 AuxInfo=1/0/N:9,10,12,13,7,8,6,5,14,11,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,14.1/rA:26ClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s6;s2s3s7;s9;s10;s1s12s13;s5;s7;s7;s8;s8;s9;s10;s4;s4;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.076755 0.000000 6.632380 2.269015 0.000000 8.115346 5.358420 4.950133 0.000000 6.002218 3.698422 2.953917 2.508663 0.000000 4.476660 4.011874 3.294026 3.822027 1.525559 0.000000 6.697775 2.377876 2.438917 3.034815 1.545717 2.520541 0.000000 6.670367 4.928274 4.450446 1.458449 1.546640 2.503523 2.585021 0.000000 4.000050 5.141792 3.956215 4.557347 2.500255 1.378068 3.744785 3.246202 0.000000 4.000079 3.698742 3.705032 4.636349 2.499969 1.378203 2.820144 3.344645 2.415962 0.000000 6.644375 1.359126 1.223101 4.424103 2.566067 3.049100 1.515314 3.943955 4.080037 3.183226 0.000000 2.703268 5.880179 4.850409 5.855844 3.781926 2.386399 4.855134 4.472243 1.394853 2.789584 5.005541 0.000000 2.703294 4.671154 4.647797 5.917760 3.781920 2.386688 4.183717 4.544449 2.789825 1.394977 4.306063 2.415876 0.000000 1.720958 5.680448 5.147979 6.435588 4.281262 2.755703 5.031176 5.005863 2.416097 2.415937 5.099347 1.394901 1.394742 0.000000 6.427306 4.067231 2.709009 2.771916 1.099669 2.137761 2.147428 2.163671 2.612666 3.325886 2.754037 3.978079 4.479021 4.737428 0.000000 7.767663 2.825415 2.876112 2.701555 2.168682 3.465892 1.097680 2.820729 4.586164 3.895086 2.079390 5.800057 5.270774 6.084005 2.464372 0.000000 6.672471 2.454166 3.284694 3.357943 2.212839 2.852948 1.094633 2.852490 4.211494 2.680082 2.161925 5.159816 4.008940 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70540 -18.81994 -18.76932 -13.98175 -10.04450 -9.95810 -9.92596 -9.92408 -9.91728 -9.91444 -9.91433 -9.91377 -9.90968 -9.90910 -9.18664 -7.01192 -6.99852 -6.99797 -1.04368 -0.95654 -0.83294 -0.82700 -0.78569 -0.73707 -0.69669 -0.68094 -0.63825 -0.58828 -0.57156 -0.55552 -0.52423 -0.47662 -0.46955 -0.44991 -0.44379 -0.42730 -0.42116 -0.41503 -0.40576 -0.39095 -0.38454 -0.36820 -0.36156 -0.35653 -0.34577 -0.33452 -0.32754 -0.30575 -0.30293 -0.29406 -0.28701 -0.27051 -0.24240 -0.23884 -0.21908 -0.18877 -0.05490 -0.03944 -0.03751 0.02516 0.03244 0.05168 0.08026 0.09137 0.10129 0.11032 0.11222 0.11763 0.13772 0.14576 0.15059 0.15811 0.16752 0.17461 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-0.00934 0.44112 0.51279 0.08018 0.02900 0.30440 0.11052 -0.05483 -0.04644 0.12247 0.08584 0.02460 0.01419 0.02267 -0.04746 0.48570 -0.42702 0.00049 0.00054 0.00016 -0.00199 -0.00678 -0.01157 -0.00280 -0.00252 0.00225 0.00189 0.00037 -0.00060 -0.00182 -0.00064 -0.00025 -0.02664 0.01264 -0.00038 0.00000 0.00034 -0.00010 -0.00011 -0.00070 0.00005 0.00021 0.00153 0.00003 0.00024 0.00000 0.00006 -0.00001 0.00011 0.00002 0.00003 0.00000 -0.00002 0.00813 0.00748 -0.00286 -0.00048 0.00548 -0.01863 -0.00393 -0.02879 0.02720 -0.07797 -0.00365 -0.04545 -0.03581 -0.00987 0.04314 0.01518 0.00319 0.00538 0.00995 0.04119 0.01425 -0.00851 0.01097 -0.01896 -0.01081 -0.00084 -0.04639 -0.09424 0.00805 -0.03521 -0.01509 -0.00947 -0.00313 0.00189 -0.01588 -0.02375 0.00134 -0.00076 0.01108 0.01319 0.00259 -0.12276 1.29492 0.37845 -0.15675 0.26301 -0.18778 -0.14403 -0.12126 -0.15169 -0.49996 0.40824 0.04466 0.12645 0.35556 0.45345 0.02285 0.27253 0.27650 0.04796 -0.11890 -0.26503 -0.18654 -0.34778 0.19645 -0.19925 0.01774 0.05573 0.01411 0.08237 -0.45062 -0.18387 0.07380 0.01990 0.08113 0.10169 -0.30655 -0.05631 0.20245 0.04486 -0.11463 0.19379 -0.21955 0.51486 -0.33553 0.07988 -0.15373 -0.07623 -0.11409 0.21708 -0.11978 0.20024 0.14796 0.02970 0.11001 0.03398 -0.06783 -0.10530 0.04661 0.12806 0.04492 0.06034 0.04035 0.42167 0.00368 0.30786 0.94113 -0.01622 -0.14449 -1.62638 -0.25754 0.57086 -0.04056 -0.80659 -0.02059 -0.22418 -0.31159 -0.51297 0.32625 0.14652 0.12406 -0.04170 0.14974 0.03149 0.32086 -0.11520 -0.07341 0.13068 0.38332 0.34666 0.22462 0.38684 -0.24431 0.09363 -0.29599 0.40185 -0.00090 0.00329 -0.00357 -0.00124 -0.00822 0.01779 0.02170 0.01769 -0.03172 -0.06170 -0.00137 0.02593 0.00624 -0.00746 0.00606 0.00052 -0.00031 -0.00024 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74381 1.22406 0.97426 1.01000 1.08663 0.92250 1.78408 1.80190 1.80314 0.22821 0.22746 0.22709 0.69292 0.91199 0.93078 0.54231 0.94403 0.95297 1.13229 0.85942 0.95217 0.86839 1.26142 1.00559 1.20954 0.50544 0.18964 0.41878 1.13248 0.85920 0.97560 0.83636 1.02198 1.30447 1.07263 0.35746 0.43870 0.21059 1.15940 0.83098 0.85049 0.75473 0.91387 1.17771 0.97170 0.15763 0.50816 0.16184 1.17430 0.81399 0.72301 0.60875 0.86255 0.85887 0.91675 0.10025 0.02793 0.15331 1.17433 0.81388 0.75654 0.36006 0.91203 0.81946 0.89052 -0.14643 0.04079 -0.19403 1.17421 0.81412 0.72504 0.66287 0.92195 0.85645 0.92412 0.20715 0.10483 0.17969 1.17431 0.81417 0.73202 0.62822 0.81356 0.88263 0.94698 0.09332 0.13701 0.26802 1.17432 0.81400 0.75239 0.53677 0.92533 0.82518 0.89883 0.08349 0.23890 0.19081 1.17430 0.81398 0.75068 0.52974 0.93084 0.82349 0.90224 0.07559 0.19679 0.18749 1.17460 0.81392 0.80918 0.20742 0.72600 0.88096 0.84886 0.16351 0.11073 0.08472 1.17435 0.81403 0.75275 0.50785 0.93683 0.81298 0.88304 0.06928 0.15599 0.10180 1.17435 0.81401 0.75149 0.51751 0.92288 0.82156 0.88921 0.00063 0.21415 0.12956 1.17435 0.81399 0.75182 0.61572 0.80164 0.87280 0.93298 -0.05690 0.18740 0.09010 0.51708 0.23899 0.51178 0.25369 0.51383 0.23681 0.51849 0.25073 0.51920 0.23804 0.51963 0.23004 0.52242 0.22525 0.51111 0.23382 0.51239 0.22535 0.51662 0.23069 0.51714 0.23081 0.47733 0.14126 2.1618 -0.9502 0.7062 2.4648 -92.6228 -91.3512 -89.3624 -6.1895 1.2761 -8.5437 -1.5107 -0.2391 1.7498 -6.1895 1.2761 -8.5437 127.9577 -84.1464 -1.7458 9.5759 -13.3291 -14.0584 13.4315 14.6773 -13.1590 -2.9151 -3491.0933 -1121.9063 -398.0060 -115.6735 9.7945 -279.5221 -32.8096 23.8899 -13.7908 -841.0105 -633.5120 -278.1636 -34.3476 -30.2585 5.3281 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 0 201.56549999999993 AuxInfo=1/0/N:9,10,12,13,7,8,6,5,14,11,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,14.1/rA:26ClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s6;s2s3s7;s9;s10;s1s12s13;s5;s7;s7;s8;s8;s9;s10;s4;s4;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.464250 0.000000 7.190972 2.320557 0.000000 8.341920 5.419193 4.827853 0.000000 6.180269 3.716791 2.959217 2.576300 0.000000 4.654091 4.112029 3.489718 3.889884 1.526360 0.000000 6.936411 2.412774 2.475346 3.085384 1.549048 2.555149 0.000000 6.893342 4.967901 4.410640 1.461317 1.574350 2.557666 2.569138 0.000000 4.110039 4.781480 3.651488 4.886927 2.558436 1.417947 3.629907 3.645086 0.000000 4.109144 4.510132 4.544205 4.548277 2.567868 1.420786 3.185262 3.143076 2.435603 0.000000 7.059612 1.402530 1.251562 4.375495 2.545636 3.160511 1.515358 3.910634 3.773236 3.932043 0.000000 2.796866 5.672127 4.776282 6.160067 3.866221 2.469476 4.830314 4.822656 1.413618 2.826124 4.883094 0.000000 2.797004 5.441976 5.494202 5.890887 3.871020 2.469752 4.501007 4.450201 2.825361 1.412011 5.006690 2.458847 0.000000 1.826927 5.943592 5.570578 6.560741 4.353360 2.827165 5.160296 5.125018 2.425739 2.426066 5.388527 1.406835 1.408228 0.000000 6.607167 4.021674 2.595160 2.795097 1.107733 2.148160 2.149885 2.177979 2.600730 3.456131 2.658655 4.012909 4.617484 4.812834 0.000000 7.998392 2.912403 2.951058 2.618491 2.173002 3.492733 1.111425 2.675516 4.550988 4.140540 2.125283 5.827940 5.508744 6.203938 2.534083 0.000000 6.752303 2.452292 3.303789 3.596410 2.217744 2.790011 1.103339 2.945386 4.035534 2.891203 2.146926 5.031885 4.159979 5.058875 3.089975 1.783989 0.000000 6.780550 5.113896 5.025678 2.089916 2.205505 2.818838 2.834691 1.106940 4.100099 2.869684 4.297071 5.090569 4.152573 5.087375 3.095145 3.008444 2.778871 0.000000 6.614081 5.844309 5.011978 2.101511 2.179869 2.713232 3.506576 1.106781 3.499530 3.335451 4.703200 4.561913 4.434744 4.928858 2.511498 3.710181 3.908564 1.770017 0.000000 4.967110 4.945754 3.322594 4.907954 2.757110 2.176392 3.837632 3.891021 1.095862 3.430915 3.780001 2.170311 3.921124 3.417471 2.333524 4.614148 4.492568 4.585529 3.710825 0.000000 4.957793 4.486910 4.924373 4.298802 2.786959 2.188964 3.072833 3.019860 3.436999 1.096636 4.076940 3.922595 2.160792 3.413153 3.844723 3.882133 2.480262 2.402571 3.434842 4.348159 0.000000 8.765012 5.737521 4.774756 1.020037 2.924145 4.286533 3.520228 2.132156 5.051797 5.175984 4.570695 6.385546 6.483667 6.979375 2.737546 2.992075 4.248502 2.998993 2.483022 4.849782 5.088406 0.000000 8.908495 5.227768 5.005801 1.018866 3.060767 4.424254 3.067394 2.140653 5.549918 4.931359 4.381073 6.819260 6.319587 7.122249 3.407102 2.345129 3.423664 2.396933 2.990320 5.626264 4.494788 1.718830 0.000000 2.926134 6.405736 5.287766 6.999149 4.743957 3.461546 5.722554 5.725144 2.186487 3.919844 5.602794 1.093749 3.447267 2.176508 4.695702 6.693425 6.015118 6.089791 5.376663 2.509168 5.016263 7.110754 7.710128 0.000000 2.924246 6.046629 6.405468 6.577449 4.752259 3.462916 5.229210 5.164966 3.919302 2.185724 5.795686 3.446651 1.093967 2.177004 5.593322 6.199805 4.695280 4.665300 5.184562 5.015041 2.495530 7.266549 6.917967 4.345537 0.000000 7.776101 0.996331 2.391731 6.239162 4.454044 4.753376 3.277958 5.805381 5.188486 5.230955 1.968330 5.994383 6.030514 6.359751 4.586340 3.742334 3.428388 6.033489 6.623682 5.238637 5.331218 6.453724 6.085812 6.597316 6.659446 0.000000 0.8999855 0.3010329 0.2579415 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5761 LenP2D= 19305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.53D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.32985058623 -1052.32099510879 0.008855477434 -1052.55163204020 -0.230636931407 -1052.46995251118 0.081679529023 -1052.64995145719 -0.179998946008 -1052.66101852258 -0.011067065397 -1052.66239189903 -0.001373376445 -1052.66252424563 -0.000132346597 -1052.66253114957 -0.000006903944 -1052.66247974561 0.000051403963 -1052.66247985620 -0.000000110588 -1052.66248002638 -0.000000170184 -1052.66248011785 -0.000000091475 -1052.66248015158 -0.000000033727 -1052.66248015211 -0.000000000530 -1052.66248015230 -0.000000000192 -1052.66248015230 -0.000000000001 -1052.66248015 17 1.049483725161e+03 -4.405442062101e+03 1.338731853761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50522180e-01 -3.73843036e-01 2.77838804e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.045958217 -0.009752810 0.003486075 0.005398104 -0.011478292 0.028403853 -0.008027884 -0.006911634 -0.041996589 0.008956971 0.002556918 0.001058613 -0.012097260 -0.011994664 0.002089283 0.052156206 0.005621067 -0.005121252 0.007125028 0.006575412 -0.002393537 0.000834412 -0.001164055 0.001630486 -0.017054171 0.004471275 -0.008591641 -0.021203229 -0.007973856 0.015753115 -0.000314616 0.026863304 0.017891013 -0.008710162 0.007747821 -0.012895250 -0.005345530 -0.007203164 0.011974967 0.029568407 0.005637618 -0.002176169 0.002574098 0.001049929 -0.005201365 0.008933335 0.003352905 -0.000756321 -0.001456705 -0.001628085 0.004560796 -0.002472750 -0.000733594 0.005799893 -0.005228901 0.001942858 -0.003541389 0.003418869 0.002197576 -0.004903758 0.007228071 -0.002016391 0.001933818 0.004710063 0.006167490 -0.011693176 0.008147179 -0.000725952 0.010654476 -0.005701028 0.000504989 -0.002668096 -0.004402766 -0.002958158 0.003361455 -0.001077523 -0.010148509 -0.006659303 0.052156206 0.012857404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.68316194088 -1052.68318136447 -0.000019423584 -1052.68318119998 0.000000164483 -1052.68318144737 -0.000000247382 -1052.68318146803 -0.000000020661 -1052.68318147519 -0.000000007166 -1052.68318147531 -0.000000000121 -1052.68318147534 -0.000000000031 -1052.68318147535 -0.000000000005 -1052.68318148 9 1.048502835271e+03 -4.355066120396e+03 1.314316828250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700638 -18.815829 -18.771809 -13.982807 -10.043588 -9.967301 -9.933030 -9.924343 -9.924139 -9.922349 -9.921064 -9.919315 -9.919202 -9.916701 -9.179662 -7.005368 -6.991723 -6.991400 -1.021154 -0.940803 -0.813857 -0.807008 -0.767659 -0.731620 -0.690755 -0.677299 -0.635031 -0.577841 -0.565681 -0.550069 -0.517403 -0.473185 -0.459695 -0.451393 -0.434129 -0.425077 -0.418020 -0.411952 -0.406842 -0.388484 -0.377542 -0.364442 -0.354484 -0.348229 -0.345634 -0.330753 -0.323997 -0.308948 -0.299100 -0.285006 -0.280848 -0.266864 -0.239835 -0.238761 -0.220579 -0.184231 -0.056531 -0.051610 -0.046603 -0.013470 0.034583 0.051692 0.080827 0.082834 0.097068 0.105025 0.108216 0.120378 0.134804 0.141425 0.148046 0.154254 0.161519 0.170099 0.174677 0.186228 0.199303 0.202828 0.212501 0.222368 0.230243 0.236140 0.262966 0.273510 0.285220 0.297238 0.309183 0.312387 0.315177 0.324201 0.338818 0.345559 0.358069 0.364281 0.374865 0.385131 0.391011 0.402689 0.405915 0.410132 0.425637 0.432542 0.446952 0.451000 0.468273 0.478919 0.482682 0.493835 0.509763 0.514519 0.531573 0.571915 0.583880 0.599135 0.618488 0.622223 0.629772 0.661835 0.673973 0.684038 0.694577 0.728430 0.738478 0.746934 0.769311 0.792494 0.803535 0.821679 0.848692 0.872509 0.895614 0.904943 0.922318 0.951237 0.964035 0.966413 0.991201 1.005139 1.010414 1.037666 1.071716 1.097719 1.114871 1.143208 1.188026 1.200174 1.229893 1.269744 1.349161 1.363600 1.441946 1.490750 1.573483 1.695928 5.877315 5.908100 5.912691 8.804641 22.284526 22.388932 22.502313 22.562722 22.577267 22.617559 22.643188 22.681298 22.696951 22.771326 31.458575 41.447197 41.529175 217.705567 137.016903 29.116109 29.117153 22.049772 15.957966 15.956663 15.959688 15.955264 15.955422 15.954668 15.954775 15.954464 15.957268 15.954773 21.398072 20.479132 20.497484 20.497502 2.511433 2.855672 1.711576 1.881275 2.119860 1.777695 1.610446 1.832445 1.760337 1.627052 1.509643 1.713514 1.417269 1.183076 1.388578 1.453879 1.377963 1.676164 1.528064 1.726880 1.485036 1.213591 1.713098 1.368428 1.534272 1.540765 1.545501 1.734398 1.369698 1.581884 1.297101 1.789415 2.389474 2.375793 1.466296 2.107886 1.674640 1.668246 2.245330 1.406660 1.587223 2.640008 1.567438 1.214571 1.644269 1.246232 1.185235 1.275198 1.304289 1.244728 2.011262 1.361776 1.307537 1.327377 1.513997 1.727352 1.275924 1.317596 1.427904 1.317014 1.209378 1.436451 1.464397 1.578385 1.385908 1.496807 1.447700 1.406048 1.484993 1.562154 1.633164 1.598195 1.436689 1.974708 1.794702 1.503808 1.729442 2.149932 2.214049 1.847669 2.193432 1.962750 1.802938 2.073725 1.986345 2.307290 2.068134 2.240686 1.912956 2.269470 2.222642 2.532699 2.087894 2.389369 2.400888 2.809898 2.373450 2.795776 2.800895 2.513073 2.359703 2.268347 3.049986 2.527108 2.648692 2.700705 2.433254 2.836241 2.700729 2.567447 2.838991 2.876463 2.801562 2.855673 3.097317 3.034957 3.068852 2.944068 2.682522 2.781902 2.921313 3.054856 3.201146 3.176087 2.775822 2.798378 2.592803 2.828750 2.952108 2.769263 2.920481 2.822455 3.086913 3.053213 4.824442 5.201937 16.519475 16.515663 16.580746 34.857207 57.409630 57.403005 57.408882 57.408649 57.400433 57.397696 57.397015 57.384361 57.395642 57.383184 80.072782 105.854853 105.842226 561.913640 1.048502835271D+03 PT2930.500S 2017-05-11T03:47:17.000+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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.008123 -0.402703 -0.209463 -0.486500 -0.239721 0.572867 -0.570430 -0.490244 -0.440010 -0.385128 0.180105 -0.208894 -0.235334 -0.183899 0.243932 0.234524 0.249356 0.230773 0.242761 0.250332 0.252327 0.255065 0.262259 0.252685 0.252051 0.381412 0.00000 -9.96730 -9.93303 -9.92434 -9.92414 -9.92235 -9.92106 -9.91932 -9.91920 -9.91670 -9.17966 -7.00537 -6.99172 -6.99140 -1.02115 -0.94080 -0.81386 -0.80701 -0.76766 -0.73162 -0.69076 -0.67730 -0.63503 -0.57784 -0.56568 -0.55007 -0.51740 -0.47319 -0.45969 -0.45139 -0.43413 -0.42508 -0.41802 -0.41195 -0.40684 -0.38848 -0.37754 -0.36444 -0.35448 -0.34823 -0.34563 -0.33075 -0.32400 -0.30895 -0.29910 -0.28501 -0.28085 -0.26686 -0.23984 -0.23876 -0.22058 -0.18423 -0.05653 -0.05161 -0.04660 -0.01347 0.03458 0.05169 0.08083 0.08283 0.09707 0.10502 0.10822 0.12038 0.13480 0.14142 0.14805 0.15425 0.16152 0.17010 0.17468 0.18623 0.19930 0.20283 0.21250 0.22237 0.23024 0.23614 0.26297 0.27351 0.28522 0.29724 0.30918 0.31239 0.31518 0.32420 0.33882 0.34556 0.35807 0.36428 0.37487 0.38513 0.39101 0.40269 0.40592 0.41013 0.42564 0.43254 0.44695 0.45100 0.46827 0.47892 0.48268 0.49384 0.50976 0.51452 0.53157 0.57192 0.58388 0.59913 0.61849 0.62222 0.62977 0.66184 0.67397 0.68404 0.69458 0.72843 0.73848 0.74693 0.76931 0.79249 0.80354 0.82168 0.84869 0.87251 0.89561 0.90494 0.92232 0.95124 0.96404 0.96641 0.99120 1.00514 1.01041 1.03767 1.07172 1.09772 1.11487 1.14321 1.18803 1.20017 1.22989 1.26974 1.34916 1.36360 1.44195 1.49075 1.57348 1.69593 5.87731 5.90810 5.91269 8.80464 22.28453 22.38893 22.50231 22.56272 22.57727 22.61756 22.64319 22.68130 22.69695 22.77133 31.45857 41.44720 41.52917 217.70557 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70064 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-0.26746 -0.37070 -0.29343 0.31564 -0.41353 0.26505 -0.01135 0.26201 -0.01897 0.00365 -0.13002 0.03776 -0.15696 0.11906 -0.02930 0.23551 0.53540 -0.29664 0.30193 0.00040 0.22553 0.21518 0.32170 -0.00088 -0.00272 -0.00068 -0.00395 -0.01078 0.02162 0.02883 0.00636 -0.01954 -0.05029 0.03941 0.01900 -0.00601 0.00233 0.00539 -0.00855 0.00274 -0.00083 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74383 1.22403 0.97454 1.01048 1.08703 0.92809 1.78253 1.80186 1.80319 0.22890 0.22797 0.22729 0.66576 0.90560 0.92869 0.58105 0.97194 0.97009 1.13239 0.85935 0.95651 0.88789 1.26108 0.99081 1.18817 0.51357 0.20769 0.41667 1.13254 0.85916 0.97709 0.85216 1.02015 1.30347 1.05163 0.37616 0.46102 0.20634 1.15916 0.83140 0.82211 0.71612 0.91603 1.18767 1.00961 0.17135 0.52471 0.23478 1.17433 0.81400 0.72221 0.62554 0.85167 0.84955 0.92264 0.05262 0.03630 0.18237 1.17440 0.81398 0.75448 0.40258 0.90086 0.76813 0.91242 -0.14222 0.19698 -0.32257 1.17424 0.81414 0.72648 0.65612 0.91988 0.86672 0.90280 0.18032 0.09608 0.16963 1.17436 0.81425 0.72974 0.63762 0.80337 0.88501 0.92758 0.09933 0.15038 0.21611 1.17441 0.81403 0.75444 0.56145 0.90949 0.76127 0.93701 0.09750 0.24348 0.18252 1.17437 0.81403 0.75124 0.54756 0.91324 0.77089 0.93136 0.09269 0.24231 0.14725 1.17472 0.81394 0.81291 0.23609 0.70304 0.83959 0.86747 0.17613 0.09148 0.08986 1.17438 0.81408 0.75361 0.51927 0.92085 0.77347 0.92190 0.04849 0.22562 0.05210 1.17438 0.81407 0.75227 0.53084 0.91297 0.77590 0.92872 0.01588 0.22938 0.09420 1.17451 0.81399 0.75086 0.64897 0.74817 0.82705 0.95462 -0.03894 0.24225 -0.01151 0.51382 0.24521 0.50304 0.26454 0.50917 0.24069 0.51607 0.27509 0.51413 0.24952 0.51412 0.23742 0.51629 0.25355 0.50005 0.22087 0.50178 0.21773 0.51163 0.23349 0.51191 0.23561 0.47292 0.14917 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.062878 -0.414115 -0.239710 -0.572947 -0.231210 0.540953 -0.506415 -0.437762 -0.435591 -0.384938 0.194774 -0.203780 -0.228607 -0.109979 0.240971 0.232421 0.250146 0.208843 0.236350 0.248460 0.230157 0.279081 0.280494 0.254882 0.252485 0.377914 0.00000 1.18865168e+00 -2.34181079e-02 3.08309789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0213 -0.0595 0.7836 3.1218 -92.8244 -90.5046 -87.7175 -0.9687 2.4297 -2.8198 -2.4756 -0.1558 2.6313 -0.9687 2.4297 -2.8198 165.8590 -66.1691 14.2221 35.2915 0.7916 -4.8605 8.6194 9.0157 -25.6453 -4.1799 -3838.2445 -974.7114 -519.0022 -7.2378 97.4895 -180.2669 -87.8748 104.4996 -121.3329 -820.7495 -699.5808 -285.6689 -45.9591 -42.2753 10.6187 0 -1052.6831815 5.054E-9 4.915E-6 -1.840514,-0.1158089,1.9563229,-0.7202334,1.8064247,-2.0964499 C01 [X(C10H12Cl1N1O2)] 1.1886517 -0.0234181 0.3083098 @ -0.000001719 -0.000000509 -0.000001065 0.000000771 0.000007823 0.000002134 -0.000000674 -0.000003843 -0.000004860 0.000005996 -0.000010741 -0.000010233 0.000001908 0.000003126 0.000000286 -0.000001547 0.000000002 0.000001474 0.000001651 -0.000002062 -0.000004729 -0.000002944 0.000000494 -0.000007192 0.000003184 -0.000003217 -0.000004797 0.000000698 0.000005530 -0.000000687 0.000003467 -0.000009533 0.000025337 -0.000001453 -0.000003513 -0.000000406 -0.000001060 0.000001913 -0.000000574 0.000001142 0.000000541 -0.000002634 0.000000011 -0.000002723 -0.000001054 -0.000000509 0.000001890 0.000006301 -0.000000023 0.000002703 0.000005942 -0.000001742 0.000002394 -0.000003066 -0.000003070 0.000002250 -0.000003968 0.000000918 -0.000006441 -0.000000665 -0.000001345 0.000006704 -0.000001886 -0.000000946 0.000000205 -0.000001855 -0.000003327 0.000008955 -0.000000239 0.000001691 -0.000006091 -0.000002322 -0.000002385 0.000005233 -0.000001382 0.000001308 -0.000001087 0.000012138 201.56549999999993 AuxInfo=1/0/N:9,10,12,13,7,8,6,5,14,11,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,14.1/rA:26ClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s6;s2s3s7;s9;s10;s1s12s13;s5;s7;s7;s8;s8;s9;s10;s4;s4;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000044600 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.56549999999993 0 1 AuxInfo=1/0/N:9,10,12,13,7,8,6,5,14,11,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,14.1/rA:26ClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s6;s2s3s7;s9;s10;s1s12s13;s5;s7;s7;s8;s8;s9;s10;s4;s4;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16426.inp" -scrdir="/scratch/" chk=000044600-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044600 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000190 0.000050 0.090976 0.027202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.114608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.5632832986 172 396 172 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 26 26 26 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 0 201.56549999999993 AuxInfo=1/0/N:9,10,12,13,7,8,6,5,14,11,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,14.1/rA:26ClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s6;s2s3s7;s9;s10;s1s12s13;s5;s7;s7;s8;s8;s9;s10;s4;s4;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.464249 0.000000 7.190972 2.320557 0.000000 8.341919 5.419193 4.827853 0.000000 6.180269 3.716791 2.959217 2.576300 0.000000 4.654090 4.112029 3.489719 3.889884 1.526360 0.000000 6.936411 2.412774 2.475346 3.085384 1.549049 2.555149 0.000000 6.893341 4.967900 4.410640 1.461317 1.574349 2.557665 2.569138 0.000000 4.110039 4.781480 3.651488 4.886927 2.558436 1.417947 3.629907 3.645086 0.000000 4.109143 4.510131 4.544205 4.548277 2.567867 1.420786 3.185261 3.143076 2.435603 0.000000 7.059612 1.402529 1.251562 4.375495 2.545636 3.160512 1.515357 3.910634 3.773237 3.932043 0.000000 2.796866 5.672127 4.776282 6.160067 3.866221 2.469476 4.830315 4.822656 1.413619 2.826123 4.883095 0.000000 2.797004 5.441976 5.494201 5.890887 3.871020 2.469752 4.501006 4.450200 2.825361 1.412011 5.006690 2.458846 0.000000 1.826926 5.943591 5.570577 6.560741 4.353360 2.827165 5.160296 5.125017 2.425739 2.426065 5.388527 1.406835 1.408227 0.000000 6.607166 4.021675 2.595160 2.795097 1.107734 2.148160 2.149885 2.177979 2.600729 3.456131 2.658655 4.012910 4.617484 4.812834 0.000000 7.998392 2.912404 2.951058 2.618491 2.173002 3.492733 1.111425 2.675515 4.550988 4.140540 2.125283 5.827940 5.508744 6.203938 2.534083 0.000000 6.752303 2.452292 3.303789 3.596410 2.217744 2.790011 1.103339 2.945385 4.035534 2.891202 2.146926 5.031885 4.159979 5.058875 3.089975 1.783989 0.000000 6.780550 5.113896 5.025679 2.089917 2.205505 2.818838 2.834691 1.106940 4.100099 2.869684 4.297072 5.090569 4.152573 5.087375 3.095146 3.008444 2.778871 0.000000 6.614081 5.844309 5.011978 2.101511 2.179869 2.713231 3.506577 1.106782 3.499530 3.335451 4.703200 4.561913 4.434743 4.928858 2.511498 3.710181 3.908564 1.770017 0.000000 4.967109 4.945754 3.322593 4.907954 2.757111 2.176392 3.837631 3.891021 1.095861 3.430914 3.780002 2.170311 3.921124 3.417471 2.333524 4.614148 4.492568 4.585529 3.710825 0.000000 4.957793 4.486909 4.924373 4.298801 2.786959 2.188964 3.072833 3.019860 3.436999 1.096637 4.076940 3.922596 2.160792 3.413153 3.844724 3.882132 2.480261 2.402570 3.434842 4.348159 0.000000 8.765012 5.737521 4.774756 1.020037 2.924145 4.286534 3.520229 2.132156 5.051797 5.175984 4.570695 6.385546 6.483668 6.979375 2.737546 2.992075 4.248502 2.998994 2.483022 4.849783 5.088406 0.000000 8.908494 5.227768 5.005801 1.018866 3.060766 4.424254 3.067394 2.140653 5.549917 4.931359 4.381073 6.819260 6.319586 7.122248 3.407102 2.345128 3.423664 2.396933 2.990319 5.626264 4.494787 1.718830 0.000000 2.926133 6.405736 5.287766 6.999149 4.743957 3.461546 5.722554 5.725144 2.186487 3.919844 5.602795 1.093749 3.447266 2.176507 4.695702 6.693425 6.015118 6.089791 5.376663 2.509168 5.016263 7.110754 7.710128 0.000000 2.924245 6.046629 6.405469 6.577449 4.752259 3.462916 5.229211 5.164966 3.919303 2.185725 5.795687 3.446651 1.093967 2.177004 5.593323 6.199806 4.695280 4.665300 5.184563 5.015041 2.495531 7.266550 6.917967 4.345536 0.000000 7.776101 0.996332 2.391731 6.239162 4.454044 4.753376 3.277957 5.805381 5.188486 5.230954 1.968329 5.994383 6.030513 6.359751 4.586340 3.742334 3.428388 6.033489 6.623681 5.238636 5.331218 6.453724 6.085811 6.597315 6.659446 0.000000 C10H12ClNO2 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 0 201.56549999999993 AuxInfo=1/0/N:9,10,12,13,7,8,6,5,14,11,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,14.1/rA:26ClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s6;s2s3s7;s9;s10;s1s12s13;s5;s7;s7;s8;s8;s9;s10;s4;s4;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8999855 0.3010329 0.2579415 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= 6328 NPrTT= 31704 LenC2= 5761 LenP2D= 19305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.53D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.37377905370 -1052.34708085616 0.026698197537 -1052.57043697178 -0.223356115621 -1052.32032845325 0.250108518532 -1052.65061885764 -0.330290404389 -1052.68039878836 -0.029779930721 -1052.68295068147 -0.002551893106 -1052.68306764138 -0.000116959915 -1052.68308112431 -0.000013482924 -1052.68318330146 -0.000102177152 -1052.68318318649 0.000000114972 -1052.68318356150 -0.000000375013 -1052.68318363089 -0.000000069394 -1052.68318367446 -0.000000043572 -1052.68318367577 -0.000000001307 -1052.68318367608 -0.000000000310 -1052.68318367609 -0.000000000013 -1052.68318367608 0.000000000012 -1052.68318368 18 1.048502870894e+03 -4.355066307817e+03 1.314316969949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 2.75D+02 8.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 7.56D+01 3.37D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 4.90D-01 1.37D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 5.55D-04 3.28D-03. 55 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 6.85D-08 2.50D-05. 6 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 5.00D-12 3.44D-07. 1 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 1.58D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.646 -14.685 100.469 0.760 6.254 115.112 284.079 -31.663 148.890 2.612 21.686 253.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.200S 2017-05-11T03:52:23.000+02:00 -100.70063 -18.81583 -18.77181 -13.98280 -10.04359 -9.96730 -9.93303 -9.92434 -9.92414 -9.92235 -9.92106 -9.91931 -9.91921 -9.91669 -9.17965 -7.00536 -6.99171 -6.99139 -1.02115 -0.94080 -0.81386 -0.80701 -0.76766 -0.73162 -0.69075 -0.67730 -0.63503 -0.57784 -0.56568 -0.55007 -0.51740 -0.47318 -0.45970 -0.45139 -0.43413 -0.42508 -0.41802 -0.41195 -0.40684 -0.38848 -0.37754 -0.36444 -0.35449 -0.34823 -0.34563 -0.33075 -0.32400 -0.30895 -0.29910 -0.28500 -0.28085 -0.26686 -0.23983 -0.23876 -0.22058 -0.18423 -0.05653 -0.05161 -0.04660 -0.01347 0.03458 0.05169 0.08082 0.08283 0.09707 0.10503 0.10822 0.12038 0.13480 0.14142 0.14805 0.15425 0.16152 0.17010 0.17468 0.18622 0.19929 0.20283 0.21251 0.22236 0.23024 0.23614 0.26299 0.27352 0.28525 0.29724 0.30919 0.31239 0.31517 0.32420 0.33882 0.34556 0.35807 0.36426 0.37485 0.38514 0.39101 0.40268 0.40591 0.41013 0.42564 0.43254 0.44695 0.45100 0.46828 0.47891 0.48269 0.49383 0.50976 0.51451 0.53159 0.57191 0.58388 0.59913 0.61849 0.62222 0.62977 0.66183 0.67399 0.68405 0.69457 0.72841 0.73848 0.74693 0.76930 0.79250 0.80353 0.82167 0.84869 0.87251 0.89561 0.90495 0.92232 0.95123 0.96403 0.96641 0.99121 1.00514 1.01040 1.03766 1.07171 1.09772 1.11488 1.14321 1.18803 1.20019 1.22991 1.26975 1.34915 1.36359 1.44195 1.49075 1.57348 1.69593 5.87733 5.90810 5.91269 8.80464 22.28453 22.38893 22.50231 22.56273 22.57726 22.61756 22.64319 22.68130 22.69695 22.77133 31.45858 41.44719 41.52917 217.70558 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.062872 -0.414112 -0.239720 -0.572920 -0.231297 0.540963 -0.506413 -0.437775 -0.435532 -0.384940 0.194810 -0.203781 -0.228624 -0.109973 0.240992 0.232420 0.250134 0.208846 0.236340 0.248418 0.230172 0.279067 0.280491 0.254887 0.252494 0.377923 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 O N C C C C C C C C C C -0.062872 -0.036190 -0.239720 -0.013362 0.009695 0.540963 -0.023859 0.007411 -0.187114 -0.154767 0.194810 0.051106 0.023870 -0.109973 0.00000 1.17197006e+00 -6.90841719e-02 -3.60900054e-01 1.72646442e+02 -1.46854887e+01 1.00468674e+02 7.59907326e-01 6.25396028e+00 1.15111911e+02 -9.3647 0.0019 0.0021 0.0025 2.6942 8.1604 21.5784 27.4548 35.4218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5244 27.4226 35.3657 77.2766 83.7327 133.8599 159.6335 180.5114 237.0908 260.6035 273.5966 305.5237 342.0947 356.8357 408.9786 414.9950 454.7655 478.6409 521.6073 533.5732 603.5684 627.0709 644.6236 668.4597 721.0224 775.6261 819.0493 824.9267 829.9241 882.4283 942.7014 950.3140 963.4592 967.5717 1000.0164 1050.4221 1063.4198 1073.6666 1099.3080 1113.7335 1139.0110 1179.2838 1186.7937 1213.0876 1249.7197 1282.1691 1294.6829 1308.6442 1334.2180 1343.8514 1362.7650 1382.4576 1404.8501 1439.0582 1456.9158 1477.6204 1585.6456 1598.9010 1633.9700 1660.2427 2961.0942 2986.4849 3001.9070 3048.2892 3071.3038 3127.7682 3137.4157 3166.7667 3171.9787 3506.2605 3517.9698 3653.0639 4.7038 8.2786 7.6269 5.0031 2.9710 3.5329 4.3034 3.3958 3.7212 1.3494 4.9342 2.8602 1.4749 3.3953 2.8688 4.3852 5.6489 3.3237 2.2581 2.6559 3.0644 6.6210 2.8831 2.0018 3.3958 3.6906 1.5733 1.4520 1.3613 3.5906 1.6093 1.6867 1.5107 2.0997 4.1395 2.9499 1.9661 2.6862 1.6931 2.8100 1.6834 1.3357 1.1227 2.0509 1.4867 1.4590 1.4353 1.4512 1.1715 1.4091 1.9264 4.4594 2.0556 1.0982 1.0921 2.4407 7.1554 6.2674 1.0997 8.3359 1.0660 1.0609 1.0837 1.1039 1.0924 1.0890 1.0900 1.0952 1.0960 1.0638 1.0443 1.1011 0.0013 0.0037 0.0056 0.0176 0.0123 0.0373 0.0646 0.0652 0.1232 0.0540 0.2176 0.1573 0.1017 0.2547 0.2827 0.4450 0.6883 0.4486 0.3620 0.4455 0.6577 1.5339 0.7059 0.5270 1.0401 1.3081 0.6219 0.5822 0.5524 1.6473 0.8427 0.8975 0.8262 1.1582 2.4390 1.9177 1.3100 1.8245 1.2055 2.0536 1.2867 1.0945 0.9316 1.7782 1.3681 1.4132 1.4175 1.4643 1.2287 1.4994 2.1078 5.0214 2.3902 1.3399 1.3657 3.1397 10.5998 9.4402 1.7299 13.5377 5.5068 5.5753 5.7538 6.0438 6.0713 6.2767 6.3212 6.4709 6.4971 7.7056 7.6150 8.6573 0.5731 1.4997 0.9841 0.4497 5.0234 2.1440 8.5680 6.7043 18.6866 87.1815 9.0213 64.6461 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