Gaussian 09 GINC-KIMIK2025 CBGUSER 000131736 EM64L-G09RevD.01 16-Jul-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 329.11869999999976 0 1 AuxInfo=1/0/N:21,23,19,20,16,14,13,17,11,22,10,15,7,12,6,18,9,8,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:34ClClN2N2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s9;s3s10;s8;s6;s7;s1s13;s14s15;s5s10;s2s12;s12;s18;s19;s4s5;s20s21;s11;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18091.inp" -scrdir="/scratch/" chk=000131736.chk nprocshared=4 mem=7GB #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 000131736 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 23 15 18 8 11 9 22 17 22 7 8 13 9 14 12 10 11 17 24 25 18 19 15 26 16 27 16 28 29 20 21 30 23 31 23 32 33 34 1.7209 1.7272 1.2916 1.4573 1.356 1.3469 1.3473 1.3431 1.4137 1.5003 1.4073 1.475 1.4113 1.4929 1.3922 1.4964 1.3864 1.0976 1.0965 1.3905 1.3909 1.3922 1.085 1.3963 1.0889 1.388 1.087 1.0855 1.395 1.395 1.0869 1.3948 1.0871 1.3946 1.0861 1.083 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 9 17 7 7 8 6 6 9 3 3 6 4 4 7 9 9 11 3 3 3 10 10 24 8 8 18 6 6 15 7 7 16 1 1 13 14 14 15 5 5 10 2 2 12 12 12 21 18 18 23 19 19 23 4 4 5 20 20 21 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 22 22 8 13 13 9 14 14 6 12 12 7 10 10 11 17 17 10 24 25 24 25 25 18 19 19 15 26 26 16 27 27 13 16 16 15 28 28 10 29 29 12 20 20 21 30 30 23 31 31 23 32 32 5 33 33 21 34 34 120.0301 116.29 114.7626 122.6669 120.4142 116.9174 123.4515 117.4 119.1321 125.2012 116.5288 118.2682 116.154 121.757 122.067 121.2835 116.2721 122.4248 111.1763 111.6487 107.8005 110.909 109.8118 105.2703 121.653 117.7516 120.5954 120.6511 121.3445 118.0024 121.7972 120.48 117.7119 120.1599 120.0837 119.7564 119.9559 119.1259 120.9141 123.9695 114.7052 121.3249 121.7704 118.5326 119.6971 119.6957 121.1719 119.1266 120.0068 120.9154 119.0778 120.0017 119.9954 120.0026 126.9482 116.4524 116.5994 120.0034 120.011 119.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 8 8 8 22 22 9 9 22 22 17 17 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 3 3 6 6 4 4 7 7 9 9 9 17 17 17 9 9 11 11 8 8 19 19 8 8 18 18 6 6 26 26 7 7 27 27 1 1 13 13 2 2 12 12 12 12 30 30 18 18 31 31 19 19 32 32 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 11 11 11 9 9 22 22 17 17 22 22 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 10 10 10 10 11 11 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 6 12 10 24 25 7 10 5 33 10 29 4 33 9 14 9 14 3 12 3 12 15 26 15 26 4 10 4 10 16 27 16 27 18 19 18 19 11 17 11 17 3 24 25 3 24 25 5 29 5 29 2 20 2 20 21 30 21 30 1 16 1 16 15 28 15 28 14 28 14 28 23 31 23 31 23 32 23 32 21 34 21 34 20 34 20 34 1.7697 -177.7277 66.8487 -57.591 -172.7446 -178.5373 -0.2089 0.1291 -179.9609 0.1913 -179.5822 -0.1171 179.973 3.7853 -177.7039 -176.6669 1.8439 -44.508 134.9815 135.9293 -44.5812 -1.578 177.9055 177.9951 -2.5214 -144.0066 37.6706 37.5071 -140.8158 -0.9089 -179.6804 177.6686 -1.1029 89.6186 -90.4671 -89.9151 89.9992 178.7052 0.2772 -3.0654 178.5066 -65.1277 59.7288 175.6612 113.2023 -121.9412 -6.0088 -0.2726 179.4866 -178.681 1.0782 -0.1066 179.913 179.9814 0.001 -179.92 0.9661 -0.0047 -179.1186 -179.8186 0.2915 0.6811 -179.2089 -0.3366 -179.6108 178.4675 -0.8067 -179.2321 0.0288 0.6579 179.9189 -179.9693 0.0045 0.0118 179.9855 -0.0044 -179.8017 179.1276 -0.6696 -0.0209 179.9505 -179.9951 -0.0237 0.0172 -179.9542 179.8144 -0.157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 14196 NPrTT= 72145 LenC2= 12378 LenP2D= 39301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.08D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00688 0.01287 0.01521 0.01612 0.01703 0.01754 0.01815 0.01847 0.01906 0.02043 0.02062 0.02106 0.02157 0.02157 0.02158 0.02163 0.02175 0.02182 0.02189 0.02200 0.02209 0.02225 0.02278 0.02314 0.02356 0.02394 0.02717 0.02978 0.03478 0.07083 0.08014 0.11267 0.11880 0.15237 0.15313 0.15976 0.16000 0.16000 0.16002 0.16007 0.16023 0.16050 0.17925 0.19371 0.21810 0.21999 0.22463 0.22693 0.23470 0.23563 0.23944 0.24216 0.24380 0.24736 0.24914 0.24998 0.25049 0.25255 0.27548 0.28050 0.31228 0.32288 0.33121 0.33801 0.34025 0.34115 0.34714 0.34957 0.35159 0.35163 0.35191 0.35265 0.35298 0.35414 0.35418 0.35720 0.35910 0.40044 0.41051 0.42407 0.42876 0.43179 0.43794 0.45356 0.45625 0.46188 0.46381 0.46550 0.47160 0.48061 0.49491 0.51491 0.53820 0.55775 0.56478 0.66858 RFO step: Lambda=-4.02906240D-08. 1 2 0.00038953 0.00000010 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.44038 3.45401 2.48506 2.81533 2.60265 2.56970 2.58287 2.58528 2.71166 2.84334 2.68774 2.80486 2.68532 2.84310 2.69485 2.85639 2.67217 2.10204 2.08397 2.67844 2.68802 2.64860 2.06654 2.65615 2.06691 2.66505 2.06620 2.07172 2.66172 2.66252 2.06802 2.66930 2.06674 2.67226 2.06878 2.06769 2.06935 2.06077 2.04427 2.01348 2.16102 2.07677 2.04464 2.15147 2.07782 2.05289 2.20208 2.01388 2.06494 2.04526 2.10525 2.13197 2.09849 2.04150 2.14318 1.93054 1.93195 1.87924 1.90332 1.92620 1.89225 2.17481 2.06376 2.04425 2.09568 2.09045 2.09697 2.12449 2.05812 2.10056 2.07897 2.07794 2.12619 2.06366 2.11322 2.10630 2.14749 2.03042 2.10524 2.10876 2.03935 2.13374 2.12166 2.05126 2.11022 2.08262 2.09070 2.10977 2.09143 2.09313 2.09862 2.21214 2.03759 2.03345 2.09235 2.08603 2.10474 0.02055 3.08782 1.19332 -0.91833 -2.98386 3.13543 -0.04583 -0.01161 3.13558 -0.00790 3.12373 0.03846 -3.10872 0.04158 -3.05075 3.14044 0.04811 -0.74767 2.47020 2.43593 -0.62939 -0.00148 -3.12897 3.10022 -0.02728 -2.56307 0.61883 0.52992 -2.57136 -0.05979 3.07749 3.12828 -0.01762 2.31059 -0.80107 -0.89915 2.27238 -3.06404 0.07162 0.03588 -3.11164 -1.22433 0.90422 2.98105 1.92355 -2.23109 -0.15426 -0.04415 3.10781 3.09134 -0.03988 -0.04918 -3.13340 3.06279 -0.02144 3.13809 0.00647 0.02418 -3.10744 3.11934 -0.03646 -0.03640 3.09098 0.02302 -3.12212 -3.11416 0.02388 -3.12995 0.01518 0.02584 -3.11222 -3.08444 0.04295 0.00194 3.12934 -0.00755 3.13539 3.12374 -0.01651 0.01564 -3.13776 -3.11159 0.01819 -0.01290 3.14063 3.12733 -0.00232 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 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0.00013 0.00011 -0.00020 0.00019 -0.00018 0.00021 0.00005 0.00000 0.00003 -0.00002 -0.00045 -0.00058 0.00016 0.00002 0.00014 0.00012 -0.00028 -0.00029 0.00021 0.00021 0.00020 0.00022 0.00022 0.00022 -0.00016 0.00032 -0.00018 0.00031 -0.00015 -0.00005 -0.00002 0.00008 0.00013 0.00014 0.00001 0.00002 0.00000 -0.00006 0.00001 -0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00012 -0.00009 0.00002 -0.00008 0.00001 -0.00010 0.00000 0.00001 0.00014 -0.00010 0.00003 0.00007 -0.00006 -0.00002 -0.00016 3.44040 3.45407 2.48503 2.81527 2.60261 2.56976 2.58293 2.58521 2.71169 2.84335 2.68772 2.80486 2.68532 2.84312 2.69488 2.85645 2.67206 2.10204 2.08396 2.67842 2.68803 2.64858 2.06653 2.65613 2.06692 2.66504 2.06620 2.07171 2.66173 2.66249 2.06803 2.66928 2.06673 2.67226 2.06877 2.06768 2.06935 2.06084 2.04424 2.01349 2.16097 2.07674 2.04473 2.15151 2.07784 2.05284 2.20209 2.01397 2.06488 2.04520 2.10527 2.13200 2.09843 2.04150 2.14324 1.93057 1.93197 1.87925 1.90326 1.92617 1.89228 2.17473 2.06388 2.04421 2.09568 2.09043 2.09699 2.12449 2.05809 2.10060 2.07895 2.07793 2.12622 2.06364 2.11327 2.10627 2.14747 2.03039 2.10527 2.10871 2.03937 2.13377 2.12168 2.05117 2.11029 2.08261 2.09063 2.10986 2.09143 2.09318 2.09857 2.21214 2.03754 2.03349 2.09235 2.08609 2.10469 0.02032 3.08824 1.19347 -0.91813 -2.98373 3.13580 -0.04584 -0.01168 3.13604 -0.00781 3.12336 0.03849 -3.10921 0.04148 -3.05088 3.14037 0.04802 -0.74746 2.46973 2.43610 -0.62989 -0.00138 -3.12889 3.10034 -0.02716 -2.56328 0.61902 0.52974 -2.57115 -0.05975 3.07749 3.12830 -0.01764 2.31014 -0.80165 -0.89899 2.27241 -3.06391 0.07175 0.03561 -3.11193 -1.22413 0.90443 2.98125 1.92376 -2.23086 -0.15404 -0.04432 3.10813 3.09117 -0.03957 -0.04933 -3.13346 3.06276 -0.02136 3.13822 0.00661 0.02419 -3.10742 3.11934 -0.03652 -0.03639 3.09093 0.02301 -3.12214 -3.11412 0.02391 -3.12999 0.01515 0.02586 -3.11219 -3.08443 0.04307 0.00185 3.12936 -0.00763 3.13541 3.12364 -0.01651 0.01565 -3.13762 -3.11169 0.01822 -0.01283 3.14057 3.12731 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.001483 0.000390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.427888e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 23 15 18 8 11 9 22 17 22 7 8 13 9 14 12 10 11 17 24 25 18 19 15 26 16 27 16 28 29 20 21 30 23 31 23 32 33 34 1.8206 1.8278 1.315 1.4898 1.3773 1.3598 1.3668 1.3681 1.4349 1.5046 1.4223 1.4843 1.421 1.5045 1.4261 1.5115 1.414 1.1124 1.1028 1.4174 1.4224 1.4016 1.0936 1.4056 1.0938 1.4103 1.0934 1.0963 1.4085 1.4089 1.0944 1.4125 1.0937 1.4141 1.0948 1.0942 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 9 17 7 7 8 6 6 9 3 3 6 4 4 7 9 9 11 3 3 3 10 10 24 8 8 18 6 6 15 7 7 16 1 1 13 14 14 15 5 5 10 2 2 12 12 12 21 18 18 23 19 19 23 4 4 5 20 20 21 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 22 22 8 13 13 9 14 14 6 12 12 7 10 10 11 17 17 10 24 25 24 25 25 18 19 19 15 26 26 16 27 27 13 16 16 15 28 28 10 29 29 12 20 20 21 30 30 23 31 31 23 32 32 5 33 33 21 34 34 118.0734 117.1281 115.3641 123.8176 118.9904 117.1494 123.2699 119.0505 117.6222 126.17 115.3866 118.3122 117.1845 120.6221 122.1527 120.2347 116.9693 122.795 110.612 110.6926 107.6726 109.0519 110.3631 108.4177 124.6076 118.2448 117.1267 120.0734 119.7742 120.1475 121.7244 117.9217 120.3535 119.1164 119.057 121.8217 118.2392 121.0786 120.682 123.0419 116.3343 120.6213 120.8228 116.8461 122.2544 121.562 117.5287 120.9068 119.3255 119.7883 120.8811 119.8301 119.9276 120.2423 126.746 116.7454 116.5079 119.8828 119.5209 120.5928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 8 8 8 22 22 9 9 22 22 17 17 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 3 3 6 6 4 4 7 7 9 9 9 17 17 17 9 9 11 11 8 8 19 19 8 8 18 18 6 6 26 26 7 7 27 27 1 1 13 13 2 2 12 12 12 12 30 30 18 18 31 31 19 19 32 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 11 11 11 9 9 22 22 17 17 22 22 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 10 10 10 10 11 11 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 6 12 10 24 25 7 10 5 33 10 29 4 33 9 14 9 14 3 12 3 12 15 26 15 26 4 10 4 10 16 27 16 27 18 19 18 19 11 17 11 17 3 24 25 3 24 25 5 29 5 29 2 20 2 20 21 30 21 30 1 16 1 16 15 28 15 28 14 28 14 28 23 31 23 31 23 32 23 32 21 34 21 34 20 34 20 1.1777 176.9191 68.3722 -52.6162 -170.9628 179.6466 -2.6256 -0.6652 179.6553 -0.4528 178.9767 2.2036 -178.1163 2.3825 -174.7954 179.9342 2.7564 -42.8384 141.5319 139.5683 -36.0614 -0.0848 -179.277 177.6293 -1.5628 -146.8533 35.4563 30.3622 -147.3282 -3.426 176.3273 179.2371 -1.0097 132.3871 -45.8978 -51.5173 130.1978 -175.5566 4.1036 2.0559 -178.2839 -70.1492 51.808 170.8016 110.211 -127.8318 -8.8382 -2.5298 178.0643 177.121 -2.2849 -2.8176 -179.5308 175.4848 -1.2284 179.7993 0.3708 1.3853 -178.0432 178.7251 -2.0888 -2.0858 177.1003 1.319 -178.8844 -178.4283 1.3682 -179.3331 0.8695 1.4804 -178.317 -176.7255 2.4611 0.1112 179.2978 -0.4325 179.6449 178.9769 -0.9458 0.8963 -179.7805 -178.2812 1.042 -0.7394 179.9448 179.183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.11869999999976 AuxInfo=1/0/N:21,23,19,20,16,14,13,17,11,22,10,15,7,12,6,18,9,8,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:34ClClN2N2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s9;s3s10;s8;s6;s7;s1s13;s14s15;s5s10;s2s12;s12;s18;s19;s4s5;s20s21;s11;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.908459 0.000000 6.265764 3.583164 0.000000 6.725453 4.451960 4.321417 0.000000 8.777188 5.272731 4.630996 2.406865 0.000000 4.016025 3.722093 2.480536 3.651006 5.183796 0.000000 4.553835 4.091992 3.128246 2.403686 4.231903 1.413697 0.000000 5.172517 3.089699 1.291601 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22404 0.97446 1.00967 1.08927 0.92231 1.79520 1.79134 1.80236 0.22744 0.22769 0.22742 0.83292 0.78459 0.91769 0.77437 0.68992 0.95492 0.74382 1.22404 0.97460 1.00937 1.09004 0.92430 1.79123 1.80101 1.79648 0.22765 0.22732 0.22741 0.78337 0.90273 0.84834 0.69142 0.91673 0.80610 1.15979 0.83021 0.89061 0.75014 0.92910 1.09885 0.88303 -0.00819 0.22233 0.15283 1.15976 0.83023 0.89101 0.74464 0.89815 1.01230 1.02510 0.02866 0.21733 0.21673 1.15979 0.83027 0.89837 0.71907 1.01648 1.00793 0.90630 0.23489 0.19749 -0.01332 1.17432 0.81372 0.75044 0.46845 0.91481 0.90388 0.79624 -0.15479 -0.09401 0.15204 1.17429 0.81371 0.75321 0.44540 0.90219 0.91439 0.81117 -0.19510 -0.06633 0.13690 1.17438 0.81370 0.76300 0.49605 0.89239 0.87163 0.80912 0.02874 0.24527 0.15418 1.17433 0.81366 0.76578 0.42953 0.84982 0.88433 0.86558 0.05526 0.10451 0.07100 1.17430 0.81381 0.76018 0.33621 0.87087 0.87810 0.88402 0.04753 -0.02946 -0.06727 1.17418 0.81411 0.72904 0.72575 0.82124 0.96901 0.91078 0.11282 0.28989 0.13619 1.17426 0.81375 0.75380 0.36580 0.92010 0.83147 0.88643 -0.13438 0.06695 -0.25174 1.17431 0.81385 0.75008 0.54426 0.94389 0.90179 0.79644 0.21503 -0.04272 0.22146 1.17437 0.81393 0.75600 0.55543 0.94620 0.90721 0.76586 0.19854 0.04451 0.20741 1.17435 0.81388 0.74989 0.64368 0.89196 0.86695 0.84680 0.01242 -0.00830 0.22021 1.17434 0.81400 0.75255 0.52240 0.89601 0.94902 0.79147 -0.03348 0.15953 0.20308 1.17437 0.81396 0.76944 0.51415 0.84413 0.89201 0.87337 0.16933 0.21025 0.17735 1.17432 0.81377 0.74097 0.71422 0.86319 0.86458 0.88162 0.04533 0.20628 0.10193 1.17434 0.81395 0.75293 0.53437 0.92181 0.81715 0.90017 -0.00282 0.25301 0.22551 1.17435 0.81401 0.75309 0.50954 0.90615 0.81874 0.90801 -0.04239 0.21192 0.18050 1.17436 0.81410 0.75415 0.51894 0.93829 0.80264 0.88809 0.11008 0.16894 0.08746 1.17440 0.81416 0.78558 0.46763 0.86566 0.82016 0.90214 0.20187 0.20539 0.18341 1.17438 0.81412 0.75653 0.52216 0.94154 0.80211 0.88115 0.11874 0.17615 0.04140 0.51199 0.25288 0.51808 0.23421 0.51686 0.20402 0.51373 0.21221 0.51508 0.22249 0.52043 0.21644 0.51912 0.21851 0.51556 0.22711 0.51981 0.23943 0.52149 0.21818 0.51897 0.23987 2.0463 -1.7344 -1.7712 3.2144 -136.9756 -149.9920 -141.5726 9.8708 3.6973 1.3779 5.8711 -7.1453 1.2742 9.8708 3.6973 1.3779 71.2054 32.2091 -44.2388 -25.2545 8.0707 -12.1564 -21.4204 27.5122 2.4173 26.3270 -5263.8723 -4039.4548 -1047.4377 421.9629 -61.0931 241.7525 -120.8121 -8.8489 -52.0838 -1635.9419 -992.7738 -832.7851 19.0572 36.5510 16.5705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.11869999999976 AuxInfo=1/0/N:21,23,19,20,16,14,13,17,11,22,10,15,7,12,6,18,9,8,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:34ClClN2N2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s9;s3s10;s8;s6;s7;s1s13;s14s15;s5s10;s2s12;s12;s18;s19;s4s5;s20s21;s11;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383952 0.000000 6.412509 4.275591 0.000000 6.823688 4.873892 4.427674 0.000000 8.925870 6.328291 4.695396 2.438592 0.000000 4.118247 3.222417 2.515703 3.716934 5.240101 0.000000 4.640762 3.785637 3.189776 2.442898 4.292559 1.434949 0.000000 5.273381 3.226174 1.315039 4.333923 5.229672 1.504629 2.593500 0.000000 6.123043 4.374430 3.143348 1.377265 2.809331 2.568838 1.484267 3.087043 0.000000 7.021968 5.035386 2.467747 2.435439 2.444443 3.117761 2.547458 3.018540 1.426054 0.000000 6.762930 5.245870 1.489807 3.813278 3.834530 2.905987 2.977835 2.406827 2.547388 1.511537 0.000000 5.468910 2.829230 2.385227 5.552017 6.439623 2.583544 3.840498 1.504504 4.432721 4.405291 3.771676 0.000000 2.786057 3.507068 3.654783 4.857195 6.603876 1.422289 2.461765 2.497968 3.848438 4.505055 4.154831 2.977690 0.000000 4.094625 4.434078 4.577817 2.847808 5.085134 2.461428 1.421011 3.869675 2.485578 3.744833 4.272463 4.958597 2.814930 0.000000 1.820573 4.239251 4.887316 5.046933 7.106942 2.446465 2.820413 3.796257 4.302946 5.235705 5.120082 4.336159 1.401577 2.416684 0.000000 2.792378 4.662579 5.290314 4.233073 6.476739 2.858438 2.468896 4.359815 3.796815 4.957118 5.199839 5.183709 2.457189 1.405574 1.410284 0.000000 8.385714 5.957286 3.514732 2.771286 1.366794 4.487877 3.807516 4.254584 2.421198 1.414050 2.568979 5.512057 5.889977 4.864933 6.581689 6.176538 0.000000 5.495240 1.827785 3.591215 5.843334 6.952470 3.214276 4.313536 2.587413 4.964387 5.216576 4.905010 1.417368 3.375731 5.229765 4.519947 5.343557 6.241641 0.000000 6.213874 4.128327 2.902599 6.781698 7.402111 3.718461 5.035753 2.512447 5.574865 5.285623 4.325757 1.422438 3.937470 6.170389 5.318303 6.310585 6.326494 2.422973 0.000000 6.220333 2.765858 4.766898 7.206747 8.240810 4.561249 5.704372 3.878669 6.364946 6.564596 6.169096 2.474616 4.498225 6.548849 5.570389 6.518072 7.529113 1.408520 2.818755 0.000000 6.864714 4.631887 4.264348 7.992455 8.626902 4.929292 6.270922 3.824649 6.854612 6.618795 5.712887 2.471128 4.933154 7.326339 6.237607 7.335904 7.599742 2.806991 1.408946 2.446485 0.000000 8.170583 5.803211 4.988580 1.359828 1.368074 4.851569 3.682592 5.186461 2.335371 2.724340 4.234748 6.390751 6.096954 4.184246 6.381514 5.579476 2.311221 6.722470 7.533504 8.045970 8.740782 0.000000 6.862228 4.092224 5.037182 8.178589 9.003625 5.271310 6.551551 4.360058 7.192787 7.172246 6.508511 2.856945 5.164848 7.488138 6.343344 7.423716 8.134248 2.434758 2.442732 1.412531 1.414097 8.969621 0.000000 6.155396 5.623125 2.151277 4.077666 4.475781 2.757945 2.826305 2.687305 2.782757 2.149359 1.112350 4.098964 3.779301 3.909315 4.596704 4.683723 3.320233 5.272411 4.613880 6.546956 6.021670 4.689053 6.861980 0.000000 7.771971 6.163157 2.105516 4.585870 4.031759 3.980864 4.059661 3.290744 3.454179 2.158926 1.102792 4.483107 5.182865 5.322808 6.176047 6.266507 2.671140 5.683874 4.779073 6.854112 6.115810 4.736434 7.038581 1.796830 0.000000 2.909380 3.679130 3.849951 5.822530 7.409939 2.182552 3.455266 2.680564 4.744136 5.211157 4.621555 2.653173 1.093568 3.908028 2.167916 3.442889 6.589576 3.061172 3.327206 3.944084 4.150092 7.009862 4.408404 4.289652 5.553343 0.000000 4.965920 5.146442 5.297732 2.493804 4.798567 3.441501 2.161292 4.745837 2.644505 3.969287 4.781691 5.897924 3.908061 1.093761 3.416502 2.173871 4.847359 6.128251 7.138160 7.458941 8.314259 3.734037 8.453670 4.470752 5.756093 5.000862 0.000000 2.925850 5.507452 6.373112 4.885277 7.204770 3.951759 3.461851 5.452473 4.666532 5.885847 6.207580 6.234927 3.445330 2.181239 2.181298 1.093387 7.032069 6.306308 7.351290 7.415435 8.327378 6.199654 8.352881 5.639911 7.254738 4.340862 2.522819 0.000000 9.188869 6.678906 3.739666 3.867089 2.097485 5.212087 4.722148 4.729339 3.429637 2.186477 2.810618 5.899664 6.610050 5.851820 7.414948 7.117690 1.096307 6.741290 6.507053 7.950520 7.750734 3.297256 8.402591 3.646162 2.463430 7.202195 5.888880 8.004677 0.000000 6.552770 4.984551 2.647364 6.901560 7.317990 3.910601 5.164542 2.663989 5.606631 5.105012 3.909596 2.158674 4.233190 6.349237 5.610315 6.555543 6.122072 3.407056 1.094351 3.912780 2.183274 7.584561 3.441311 4.127152 4.187045 3.692944 7.292870 7.606779 6.176739 0.000000 6.564821 2.860195 5.693625 7.631305 8.769333 5.263692 6.281486 4.755896 6.944395 7.280891 7.047417 3.456538 5.131961 6.992737 6.030930 6.908999 8.192195 2.170399 3.912156 1.093671 3.443664 8.470871 2.185674 7.441344 7.773359 4.648891 7.845149 7.718897 8.674780 5.005952 0.000000 7.617799 5.726235 4.945256 8.925870 9.420760 5.829709 7.185451 4.685528 7.739468 7.379912 6.338003 3.457910 5.800666 8.257059 7.098486 8.241879 8.321440 3.901711 2.173172 3.440294 1.094751 9.630424 2.181184 6.614699 6.600090 4.956007 9.255597 9.227604 8.362022 2.517296 4.353195 0.000000 8.827540 6.434484 6.056233 2.094164 2.098819 5.770546 4.536119 6.188956 3.317253 3.818248 5.328122 7.333596 6.939608 4.800368 7.087709 6.155888 3.296099 7.536660 8.524654 8.825253 9.690185 1.094173 9.827041 5.751888 5.808084 7.886856 4.162485 6.637702 4.183329 8.629126 9.153256 10.608287 0.000000 7.611040 4.937119 6.104869 9.219803 10.028602 6.339099 7.616906 5.455068 8.267017 8.249635 7.582838 3.951967 6.147633 8.509533 7.261078 8.378235 9.177582 3.425829 3.439148 2.172263 2.185176 9.997061 1.095055 7.940073 8.074826 5.336991 9.475644 9.265731 9.417665 4.354513 2.513544 2.522790 10.828775 0.000000 0.2715834 0.1925098 0.1393256 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= 259 260 260 260 260 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14196 NPrTT= 72145 LenC2= 12298 LenP2D= 38945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 260 260 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1775.23652528650 -1775.30478453197 -0.068259245470 -1775.47276448095 -0.167979948982 -1775.47670868430 -0.003944203354 -1775.52944065598 -0.052731971677 -1775.53239638519 -0.002955729207 -1775.53258804826 -0.000191663076 -1775.53261238536 -0.000024337095 -1775.53261833948 -0.000005954126 -1775.53260235740 0.000015982084 -1775.53260275908 -0.000000401681 -1775.53260265063 0.000000108450 -1775.53260334199 -0.000000691356 -1775.53260337280 -0.000000030816 -1775.53260337448 -0.000000001683 -1775.53260337468 -0.000000000196 -1775.53260337473 -0.000000000051 -1775.53260337469 0.000000000047 -1775.53260337 18 1.770237021462e+03 -8.314662041150e+03 2.699085982587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644807. IVT= 237306 IEndB= 237306 NGot= 939524096 MDV= 289611710 LenX= 289611710 LenY= 289539445 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05068781e-01 -6.82373603e-01 -6.96839091e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.028372382 -0.034086740 -0.001734521 -0.034471254 0.009642950 0.022236442 0.006268895 0.018829769 -0.006014386 -0.004655728 -0.007785810 0.009723832 -0.011443404 0.010936147 0.000671980 0.010516961 0.008317775 -0.006631918 -0.004050081 -0.005706601 -0.001954535 -0.005182827 -0.006674974 0.007800413 0.014085525 -0.019862543 0.010800032 0.007644437 0.003654251 -0.012873094 -0.007485197 0.002684154 -0.011894960 -0.020083665 -0.011245099 -0.010855637 0.005988915 -0.000659252 0.000631887 -0.006481760 -0.001851428 0.003164982 -0.013895320 0.024451608 -0.002137239 -0.014943949 -0.007012852 0.006728212 -0.006500047 0.019453999 -0.012019964 0.027038014 -0.003779208 -0.008440056 0.013117702 -0.001912463 -0.005795692 0.005606046 0.007042067 0.010331678 0.010505581 -0.003582427 -0.008610171 -0.008766857 -0.005876884 0.015633622 0.008721813 0.001865494 0.002444333 0.000114903 -0.011227666 -0.000974772 -0.001778164 0.005122424 -0.002146827 0.005271632 0.004215972 0.000009370 -0.003719524 0.004156063 0.001936741 -0.000336652 -0.005172836 0.001363966 0.001407990 0.004578864 -0.007077485 -0.003700966 -0.001860378 -0.004768793 -0.001989468 0.002858799 0.004780905 0.004958800 -0.001505470 -0.003516389 -0.005240363 0.000002829 0.006518731 0.005105626 0.001989464 0.002669315 0.034471254 0.010384370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1775.55672766182 -1775.55673488941 -0.000007227591 -1775.55673451405 0.000000375357 -1775.55673497896 -0.000000464913 -1775.55673498791 -0.000000008946 -1775.55673499161 -0.000000003696 -1775.55673499189 -0.000000000281 -1775.55673499192 -0.000000000035 -1775.55673499189 0.000000000035 -1775.55673499 9 1.768793470720e+03 -8.264003490825e+03 2.674721820951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644807. IVT= 237306 IEndB= 237306 NGot= 939524096 MDV= 289611710 LenX= 289611710 LenY= 289539445 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715625 -100.711107 -14.021622 -14.019873 -14.017078 -9.985491 -9.981193 -9.977937 -9.976069 -9.974630 -9.962506 -9.953855 -9.948731 -9.948603 -9.947564 -9.944306 -9.938064 -9.938039 -9.932618 -9.931084 -9.930538 -9.927754 -9.925241 -9.194621 -9.190103 -7.020404 -7.015845 -7.006729 -7.006205 -7.002208 -7.001729 -0.921902 -0.875966 -0.835456 -0.824363 -0.820247 -0.780561 -0.770042 -0.759650 -0.723010 -0.705640 -0.698296 -0.680676 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97472 1.01013 1.08986 0.92760 1.79450 1.79063 1.80231 0.22790 0.22824 0.22774 0.81883 0.76920 0.91346 0.80113 0.72840 0.96981 0.74384 1.22400 0.97497 1.00955 1.08983 0.93448 1.79491 1.80166 1.79078 0.22782 0.22766 0.22824 0.82433 0.90616 0.77092 0.80542 0.95344 0.73303 1.15989 0.83015 0.89203 0.79789 0.92015 1.06231 0.89038 0.05646 0.22544 0.16246 1.15979 0.83023 0.89061 0.75776 0.89595 1.00279 1.01795 0.02070 0.22089 0.25482 1.15985 0.83025 0.89906 0.74151 1.00719 1.00861 0.88698 0.21813 0.21058 0.02195 1.17436 0.81372 0.74745 0.50732 0.90993 0.88774 0.79495 -0.15640 -0.06913 0.17864 1.17432 0.81374 0.75108 0.47547 0.89820 0.90025 0.81117 -0.21304 -0.05391 0.13370 1.17443 0.81371 0.76538 0.44605 0.88382 0.85360 0.81621 0.02493 0.17246 0.14636 1.17439 0.81372 0.76359 0.46338 0.84599 0.86882 0.85240 0.02866 0.10699 0.08038 1.17437 0.81385 0.75834 0.37953 0.85909 0.86456 0.87034 0.05396 -0.02685 -0.05886 1.17425 0.81411 0.72688 0.74962 0.80927 0.95586 0.90289 0.10036 0.29011 0.14164 1.17433 0.81381 0.75013 0.43466 0.89611 0.81035 0.90026 -0.06699 0.19236 -0.37354 1.17435 0.81389 0.75050 0.56729 0.94783 0.88857 0.78710 0.21902 -0.03126 0.20551 1.17439 0.81395 0.75591 0.56836 0.95067 0.89094 0.76682 0.18875 0.05299 0.20082 1.17451 0.81391 0.74988 0.66998 0.86710 0.83040 0.83479 -0.01686 -0.01190 0.20973 1.17438 0.81404 0.75319 0.54522 0.88923 0.93661 0.79077 -0.03441 0.16197 0.21025 1.17444 0.81400 0.76866 0.53355 0.83211 0.88374 0.86212 0.15938 0.20084 0.17920 1.17449 0.81375 0.74051 0.76078 0.86305 0.82825 0.83744 0.07742 0.23569 0.00287 1.17441 0.81396 0.75617 0.55896 0.90415 0.75592 0.94199 0.04698 0.19996 0.21739 1.17438 0.81406 0.75361 0.52112 0.88380 0.78110 0.95146 -0.00897 0.20290 0.15312 1.17440 0.81414 0.75438 0.52808 0.91239 0.77312 0.92488 0.08147 0.23341 0.04096 1.17446 0.81418 0.78540 0.47851 0.87712 0.81092 0.87064 0.19638 0.20117 0.18100 1.17443 0.81414 0.75732 0.54153 0.92455 0.76330 0.91099 0.14120 0.22830 -0.03085 0.50610 0.26238 0.51456 0.24337 0.50988 0.20606 0.50939 0.20795 0.51065 0.22582 0.51455 0.22846 0.51189 0.22341 0.51100 0.22959 0.51462 0.24875 0.51526 0.22890 0.51441 0.24730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.042307 -0.041019 0.002819 -0.051494 0.015896 0.211402 0.308999 -0.096943 0.001688 0.311660 -0.664990 0.468509 -0.322799 -0.363613 -0.121541 -0.241253 -0.408052 -0.334263 -0.369900 -0.226579 -0.237234 -0.389774 -0.224912 0.231526 0.242075 0.284058 0.282657 0.263530 0.256993 0.264703 0.259406 0.236628 0.255837 0.238287 0.00000 8.58003264e-01 -2.87175800e-01 -8.22174101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1808 -0.7299 -2.0898 3.1074 -136.3885 -152.5257 -140.6583 14.0562 1.5794 -1.9667 6.8024 -9.3349 2.5325 14.0562 1.5794 -1.9667 65.3624 91.8139 -85.3829 -29.3727 39.2878 -14.1698 -22.0783 47.9648 -17.4208 12.3376 -5586.1835 -3776.0242 -1331.3294 517.7522 -222.2351 250.6075 228.3529 -149.5665 277.1834 -1648.3180 -1082.1223 -821.3939 96.2281 -68.2624 38.4192 0 -1775.556735 3.517E-9 2.197E-5 5.0574018,-6.9402651,1.8828634,10.4504057,1.1742557,-1.4621961 C01 [X(C18H11Cl2N3)] 0.8580033 -0.2871758 -0.8221741 @ -0.000001601 -0.000010166 0.000009429 -0.000023404 -0.000002767 0.000016472 -0.000022704 -0.000025259 0.000013044 0.000032161 -0.000027717 -0.000012744 -0.000019167 -0.000027826 0.000039307 0.000028120 0.000003708 0.000008834 -0.000011348 -0.000000325 0.000004426 0.000010563 -0.000008405 -0.000057559 -0.000001714 0.000019531 0.000031195 -0.000072646 0.000053919 -0.000014576 0.000040698 0.000007008 -0.000010170 -0.000019901 0.000011363 0.000015880 -0.000007183 -0.000022013 0.000013722 0.000002854 -0.000007438 -0.000002295 -0.000028186 0.000027390 -0.000006838 -0.000015690 0.000005839 0.000006708 0.000085786 -0.000020105 -0.000015075 0.000022239 -0.000006049 -0.000028038 0.000044489 0.000003094 0.000013389 0.000021584 0.000009002 0.000004572 -0.000009497 -0.000024543 -0.000006079 -0.000029904 0.000061845 -0.000056011 -0.000010177 -0.000001723 0.000012034 0.000000346 -0.000000283 0.000003424 0.000007687 -0.000000771 0.000003989 -0.000009518 -0.000002674 0.000007802 -0.000010452 0.000011825 -0.000000150 -0.000004061 0.000005219 0.000002830 -0.000004202 -0.000003024 -0.000009935 -0.000007241 -0.000008253 0.000004372 -0.000011629 -0.000010738 0.000001433 0.000008511 -0.000008080 0.000010849 0.000009387 0.000011769 0.000000410 0.000005799 -0.000013353 -0.000004650 329.11869999999976 AuxInfo=1/0/N:21,23,19,20,16,14,13,17,11,22,10,15,7,12,6,18,9,8,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:34ClClN2N2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s9;s3s10;s8;s6;s7;s1s13;s14s15;s5s10;s2s12;s12;s18;s19;s4s5;s20s21;s11;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000131736 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H11Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.11869999999976 0 1 AuxInfo=1/0/N:21,23,19,20,16,14,13,17,11,22,10,15,7,12,6,18,9,8,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:34ClClN2N2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s9;s3s10;s8;s6;s7;s1s13;s14s15;s5s10;s2s12;s12;s18;s19;s4s5;s20s21;s11;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6938.inp" -scrdir="/scratch/" chk=000131736-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 000131736 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000059 0.078042 0.019397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.006209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.9314300721 268 620 268 87 87 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.11869999999976 AuxInfo=1/0/N:21,23,19,20,16,14,13,17,11,22,10,15,7,12,6,18,9,8,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:34ClClN2N2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s9;s3s10;s8;s6;s7;s1s13;s14s15;s5s10;s2s12;s12;s18;s19;s4s5;s20s21;s11;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383952 0.000000 6.412509 4.275592 0.000000 6.823689 4.873893 4.427674 0.000000 8.925870 6.328291 4.695395 2.438592 0.000000 4.118247 3.222417 2.515704 3.716934 5.240101 0.000000 4.640762 3.785637 3.189777 2.442899 4.292559 1.434949 0.000000 5.273381 3.226174 1.315040 4.333924 5.229671 1.504629 2.593500 0.000000 6.123043 4.374430 3.143349 1.377266 2.809331 2.568838 1.484267 3.087043 0.000000 7.021967 5.035386 2.467747 2.435439 2.444442 3.117761 2.547457 3.018540 1.426054 0.000000 6.762930 5.245871 1.489807 3.813279 3.834529 2.905987 2.977835 2.406828 2.547388 1.511537 0.000000 5.468911 2.829230 2.385227 5.552017 6.439622 2.583543 3.840498 1.504504 4.432721 4.405291 3.771676 0.000000 2.786058 3.507068 3.654784 4.857196 6.603875 1.422289 2.461765 2.497968 3.848438 4.505054 4.154831 2.977690 0.000000 4.094625 4.434079 4.577817 2.847809 5.085133 2.461428 1.421011 3.869675 2.485578 3.744832 4.272463 4.958597 2.814930 0.000000 1.820573 4.239251 4.887317 5.046934 7.106942 2.446465 2.820414 3.796257 4.302946 5.235705 5.120082 4.336159 1.401577 2.416685 0.000000 2.792378 4.662580 5.290315 4.233074 6.476739 2.858438 2.468897 4.359815 3.796815 4.957118 5.199839 5.183709 2.457189 1.405575 1.410284 0.000000 8.385714 5.957286 3.514732 2.771285 1.366793 4.487877 3.807515 4.254584 2.421197 1.414050 2.568979 5.512056 5.889976 4.864932 6.581689 6.176538 0.000000 5.495240 1.827785 3.591216 5.843334 6.952469 3.214276 4.313536 2.587413 4.964387 5.216576 4.905010 1.417368 3.375732 5.229765 4.519948 5.343558 6.241640 0.000000 6.213875 4.128326 2.902600 6.781698 7.402110 3.718461 5.035753 2.512447 5.574865 5.285623 4.325757 1.422438 3.937471 6.170390 5.318304 6.310586 6.326494 2.422973 0.000000 6.220333 2.765858 4.766898 7.206748 8.240810 4.561249 5.704372 3.878669 6.364947 6.564596 6.169096 2.474616 4.498225 6.548849 5.570389 6.518073 7.529113 1.408520 2.818754 0.000000 6.864714 4.631887 4.264348 7.992455 8.626901 4.929291 6.270922 3.824649 6.854612 6.618795 5.712886 2.471128 4.933154 7.326339 6.237607 7.335904 7.599742 2.806991 1.408945 2.446485 0.000000 8.170583 5.803212 4.988581 1.359828 1.368074 4.851569 3.682592 5.186462 2.335371 2.724340 4.234748 6.390751 6.096954 4.184246 6.381514 5.579477 2.311221 6.722470 7.533504 8.045970 8.740782 0.000000 6.862229 4.092224 5.037182 8.178589 9.003625 5.271309 6.551551 4.360058 7.192787 7.172246 6.508511 2.856945 5.164848 7.488138 6.343344 7.423717 8.134247 2.434758 2.442732 1.412531 1.414097 8.969621 0.000000 6.155396 5.623125 2.151277 4.077667 4.475781 2.757946 2.826306 2.687305 2.782758 2.149359 1.112351 4.098964 3.779301 3.909315 4.596705 4.683723 3.320234 5.272411 4.613880 6.546956 6.021669 4.689054 6.861980 0.000000 7.771971 6.163157 2.105515 4.585870 4.031758 3.980865 4.059661 3.290744 3.454179 2.158926 1.102792 4.483107 5.182865 5.322807 6.176048 6.266507 2.671140 5.683874 4.779073 6.854112 6.115810 4.736434 7.038581 1.796831 0.000000 2.909380 3.679131 3.849952 5.822531 7.409938 2.182553 3.455266 2.680564 4.744136 5.211157 4.621554 2.653173 1.093568 3.908029 2.167916 3.442889 6.589576 3.061173 3.327206 3.944084 4.150092 7.009862 4.408404 4.289651 5.553343 0.000000 4.965920 5.146442 5.297732 2.493804 4.798566 3.441501 2.161291 4.745836 2.644504 3.969286 4.781690 5.897923 3.908061 1.093761 3.416502 2.173871 4.847358 6.128251 7.138160 7.458941 8.314258 3.734037 8.453669 4.470751 5.756092 5.000862 0.000000 2.925850 5.507452 6.373113 4.885277 7.204770 3.951759 3.461852 5.452473 4.666532 5.885847 6.207580 6.234928 3.445330 2.181240 2.181298 1.093386 7.032069 6.306308 7.351290 7.415435 8.327378 6.199654 8.352881 5.639911 7.254739 4.340863 2.522820 0.000000 9.188869 6.678906 3.739666 3.867089 2.097484 5.212087 4.722148 4.729339 3.429638 2.186478 2.810618 5.899663 6.610050 5.851820 7.414949 7.117691 1.096308 6.741290 6.507053 7.950520 7.750733 3.297256 8.402591 3.646163 2.463430 7.202195 5.888879 8.004677 0.000000 6.552770 4.984551 2.647363 6.901560 7.317989 3.910600 5.164541 2.663989 5.606630 5.105012 3.909595 2.158674 4.233190 6.349236 5.610314 6.555542 6.122071 3.407056 1.094351 3.912780 2.183274 7.584560 3.441311 4.127151 4.187044 3.692943 7.292869 7.606778 6.176738 0.000000 6.564822 2.860194 5.693626 7.631305 8.769333 5.263691 6.281486 4.755896 6.944395 7.280890 7.047418 3.456538 5.131961 6.992738 6.030931 6.908999 8.192195 2.170399 3.912156 1.093672 3.443665 8.470871 2.185674 7.441345 7.773359 4.648891 7.845148 7.718897 8.674780 5.005952 0.000000 7.617799 5.726235 4.945256 8.925871 9.420759 5.829709 7.185451 4.685528 7.739468 7.379912 6.338003 3.457910 5.800666 8.257059 7.098486 8.241879 8.321440 3.901712 2.173172 3.440294 1.094751 9.630424 2.181183 6.614698 6.600090 4.956007 9.255597 9.227604 8.362022 2.517296 4.353196 0.000000 8.827541 6.434484 6.056233 2.094164 2.098819 5.770546 4.536119 6.188956 3.317253 3.818248 5.328122 7.333596 6.939608 4.800368 7.087710 6.155889 3.296099 7.536659 8.524654 8.825254 9.690185 1.094172 9.827041 5.751888 5.808083 7.886856 4.162485 6.637703 4.183328 8.629125 9.153256 10.608287 0.000000 7.611040 4.937119 6.104869 9.219803 10.028601 6.339099 7.616905 5.455067 8.267017 8.249634 7.582838 3.951967 6.147633 8.509533 7.261078 8.378234 9.177582 3.425829 3.439147 2.172262 2.185177 9.997061 1.095054 7.940072 8.074826 5.336990 9.475643 9.265731 9.417665 4.354513 2.513544 2.522791 10.828775 0.000000 C18H11Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.11869999999976 AuxInfo=1/0/N:21,23,19,20,16,14,13,17,11,22,10,15,7,12,6,18,9,8,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2/rA:34ClClN2N2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s4s7;s9;s3s10;s8;s6;s7;s1s13;s14s15;s5s10;s2s12;s12;s18;s19;s4s5;s20s21;s11;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2715834 0.1925098 0.1393256 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= 14196 NPrTT= 72145 LenC2= 12298 LenP2D= 38945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1775.29598427819 -1775.33871927598 -0.042734997789 -1775.47984709966 -0.141127823683 -1774.90363022087 0.576216878791 -1775.48815356925 -0.584523348384 -1775.55575199271 -0.067598423457 -1775.55647361061 -0.000721617901 -1775.55650643873 -0.000032828119 -1775.55653226186 -0.000025823129 -1775.55653461526 -0.000002353404 -1775.55666422502 -0.000129609752 -1775.55667065957 -0.000006434551 -1775.55666964624 0.000001013326 -1775.55667079286 -0.000001146615 -1775.55667081613 -0.000000023270 -1775.55667081739 -0.000000001268 -1775.55667081749 -0.000000000101 -1775.55667081756 -0.000000000063 -1775.55667081758 -0.000000000021 -1775.55667082 19 1.768793739623e+03 -8.264003744733e+03 2.674721904220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237742 IEndB= 237742 NGot= 402653184 MDV= 402504175 LenX= 402504175 LenY= 402431910 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.96D+02 1.34D+01. AX will form 104 AO Fock derivatives at one time. 104 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.47D+02 1.57D+00. 104 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.22D+00 1.17D-01. 103 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.12D-03 4.14D-03. 94 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 6.39D-07 7.77D-05. 21 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 9.47D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.46D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 533 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.430 -14.686 236.791 20.002 29.388 169.765 570.954 -52.865 469.760 51.167 104.327 357.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5865.100S 2017-07-16T04:14:52.000+02:00 -100.71563 -100.71110 -14.02160 -14.01986 -14.01709 -9.98550 -9.98119 -9.97792 -9.97608 -9.97461 -9.96249 -9.95387 -9.94872 -9.94859 -9.94757 -9.94430 -9.93808 -9.93805 -9.93263 -9.93108 -9.93054 -9.92774 -9.92524 -9.19462 -9.19010 -7.02041 -7.01584 -7.00673 -7.00621 -7.00220 -7.00173 -0.92189 -0.87597 -0.83545 -0.82436 -0.82024 -0.78056 -0.77004 -0.75965 -0.72301 -0.70564 -0.69830 -0.68068 -0.65499 -0.62193 -0.60922 -0.57885 -0.57577 -0.55873 -0.55614 -0.52011 -0.49739 -0.48787 -0.47080 -0.45928 -0.44623 -0.44327 -0.43383 -0.42695 -0.42259 -0.41217 -0.40792 -0.39490 -0.39442 -0.38831 -0.37967 -0.37185 -0.36910 -0.35997 -0.35154 -0.34404 -0.33308 -0.32925 -0.31756 -0.30336 -0.29781 -0.28796 -0.28120 -0.27862 -0.27366 -0.25631 -0.25375 -0.24040 -0.23575 -0.23112 -0.21645 -0.21062 -0.11001 -0.09554 -0.07844 -0.06760 -0.05883 -0.04625 -0.02805 -0.02371 -0.01461 0.04534 0.06946 0.08759 0.09346 0.09408 0.10524 0.11038 0.11985 0.12139 0.12336 0.13233 0.13764 0.13935 0.14180 0.15242 0.15467 0.16169 0.16788 0.17872 0.18470 0.19099 0.19889 0.20651 0.21883 0.22969 0.23366 0.23889 0.24431 0.25147 0.25159 0.25434 0.25927 0.26464 0.26895 0.27174 0.28636 0.29350 0.29901 0.30571 0.30939 0.32052 0.32166 0.32311 0.33133 0.33599 0.33856 0.34238 0.34923 0.35274 0.35753 0.36651 0.37280 0.37565 0.37863 0.38073 0.38234 0.39371 0.39826 0.40173 0.40580 0.41551 0.41884 0.42120 0.42701 0.43200 0.44556 0.45190 0.46248 0.48080 0.48912 0.50104 0.50897 0.51703 0.52026 0.52731 0.53720 0.54381 0.55167 0.56466 0.56820 0.57219 0.57638 0.58958 0.59417 0.60462 0.61384 0.61913 0.63414 0.65205 0.66246 0.66622 0.67491 0.68027 0.68475 0.69932 0.71093 0.72501 0.73762 0.74397 0.77238 0.77716 0.78414 0.80420 0.81281 0.82708 0.84103 0.84933 0.88373 0.90147 0.90417 0.91835 0.92151 0.93485 0.94769 0.95671 0.96845 0.98590 0.99907 1.01534 1.02874 1.06510 1.08713 1.10463 1.10791 1.12212 1.12677 1.15492 1.17642 1.18994 1.19324 1.21868 1.22908 1.24001 1.29863 1.33038 1.34517 1.41200 1.43759 1.45078 1.46290 1.47996 5.86374 5.88708 5.89736 5.89956 5.90737 5.94782 8.80861 8.86750 22.24338 22.39054 22.44968 22.46228 22.51994 22.53627 22.55496 22.56814 22.60726 22.61023 22.63194 22.65977 22.66917 22.67616 22.69516 22.71410 22.75968 22.76863 31.48664 31.51565 31.53740 217.71254 217.77894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.042337 -0.040934 0.002844 -0.051753 0.015766 0.211106 0.308984 -0.097171 0.002221 0.311401 -0.664896 0.468883 -0.322804 -0.363477 -0.121429 -0.241250 -0.408057 -0.334501 -0.369885 -0.226566 -0.237232 -0.389622 -0.224896 0.231477 0.242041 0.284054 0.282640 0.263531 0.257014 0.264720 0.259400 0.236608 0.255842 0.238277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N N N C C C C C C C C C C C C C C C C C C -0.042337 -0.040934 0.002844 -0.051753 0.015766 0.211106 0.308984 -0.097171 0.002221 0.311401 -0.191377 0.468883 -0.038750 -0.080837 -0.121429 0.022281 -0.151043 -0.334501 -0.105165 0.032835 -0.000624 -0.133779 0.013381 -0.00011 -8.10745086e-01 -2.64949739e-02 -9.14231669e-01 3.04430107e+02 -1.46859514e+01 2.36790857e+02 2.00023957e+01 2.93880794e+01 1.69765420e+02 -11.7578 -4.6205 -1.0291 -0.0218 -0.0006 4.7601 28.9466 38.5520 52.1791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8725 38.5128 52.1388 61.2526 94.1978 110.9256 129.8779 164.2601 189.5965 208.0849 220.7950 233.5620 258.2940 289.9882 321.8224 343.9508 352.0035 383.9757 408.4557 420.1877 439.9031 450.7208 473.0412 481.4949 514.8657 521.1438 573.9772 582.9260 632.0054 639.1363 656.0649 673.3943 690.6139 704.7529 735.8139 755.0815 770.7652 781.4577 801.4236 822.9934 843.7186 871.9660 895.6627 906.7868 931.8802 953.1068 959.8577 970.6597 974.2432 988.3596 990.7347 1017.8016 1022.9855 1043.5985 1083.2147 1091.5397 1116.8208 1123.9708 1159.4621 1168.1811 1173.1552 1202.6062 1234.3334 1249.4411 1258.5890 1276.3440 1293.9558 1299.7873 1333.4223 1366.0614 1371.6080 1376.4345 1386.3462 1411.6674 1420.5218 1457.6061 1468.8765 1471.3781 1512.9732 1533.3491 1551.2478 1566.2775 1577.2647 1593.5912 1601.2686 2943.4894 3063.6409 3130.9988 3140.0155 3154.1222 3160.2906 3163.3929 3164.6325 3167.4776 3177.8558 3179.3428 10.0185 6.9632 12.3000 6.0489 5.5258 6.5125 5.3602 6.8430 7.1370 6.2097 6.1636 7.2948 9.2121 5.0329 3.6732 6.3613 5.6444 5.3654 7.0326 5.9534 3.4055 4.1444 5.2246 5.1934 4.2280 6.3292 4.5627 3.4216 6.4277 7.5907 6.5996 5.5102 6.2471 6.8983 3.3113 2.7626 1.7949 5.2632 4.1030 4.5308 1.7605 1.3976 1.5361 1.6529 3.4587 1.5609 1.5186 1.5139 3.3043 1.9816 1.4000 6.9019 5.8155 2.2115 4.6783 2.1111 2.4539 1.6607 1.7632 2.6196 1.0574 1.6011 3.3018 1.6101 1.4948 2.0386 2.5977 2.5755 1.4308 8.2066 2.8074 4.5140 2.8922 1.7719 2.2415 2.5578 1.1677 2.5779 7.7474 6.0481 7.7925 6.4886 8.7466 6.8898 7.0566 1.0678 1.0936 1.0926 1.0860 1.0906 1.0886 1.0927 1.0922 1.0952 1.1001 1.0975 0.0049 0.0061 0.0197 0.0134 0.0289 0.0472 0.0533 0.1088 0.1512 0.1584 0.1770 0.2345 0.3621 0.2494 0.2241 0.4434 0.4121 0.4661 0.6913 0.6193 0.3883 0.4961 0.6888 0.7094 0.6603 1.0128 0.8856 0.6850 1.5127 1.8269 1.6736 1.4722 1.7555 2.0187 1.0563 0.9280 0.6282 1.8937 1.5527 1.8081 0.7384 0.6261 0.7261 0.8008 1.7696 0.8355 0.8243 0.8404 1.8479 1.1405 0.8096 4.2126 3.5857 1.4191 3.2342 1.4820 1.8033 1.2361 1.3966 2.1062 0.8574 1.3644 2.9639 1.4810 1.3950 1.9566 2.5626 2.5636 1.4989 9.0231 3.1119 5.0388 3.2751 2.0805 2.6649 3.2018 1.4844 3.2882 10.4489 8.3782 11.0481 9.3787 12.8203 10.3088 10.6604 5.4508 6.0477 6.3104 6.3086 6.3924 6.4059 6.4423 6.4446 6.4741 6.5455 6.5360 0.3150 0.1947 0.0329 1.1083 1.2786 0.4052 0.1646 0.4471 0.1589 0.3541 2.2304 2.4019 0.9907 1.8164 0.1128 1.6040 1.5184 1.4683 4.7784 5.2351 9.2388 13.4634 0.8512 3.3213 13.7990 11.1960 4.5605 3.2066 2.9996 3.7791 7.2488 2.7395 6.4104 8.5324 14.4126 27.9313 28.2071 54.0396 18.8613 35.8667 14.2701 0.1594 10.4592 13.9134 23.8478 0.2398 1.4655 3.6656 13.5197 3.4190 2.4171 14.5160 25.3047 5.2730 5.5518 30.0559 1.8598 0.7903 2.8824 37.7786 0.8203 12.7819 0.7971 6.9038 1.0721 20.9774 55.0260 0.6471 2.7948 1.9619 19.8982 36.3017 33.7327 58.8903 35.4572 16.0243 6.9372 28.4558 58.4504 86.9357 50.9275 2.6734 31.7657 51.8568 12.5985 34.6391 27.0527 14.9060 1.7853 9.5457 0.2009 19.3882 0.4409 7.6522 14.7798 2.6764 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.04 0.01 0.10 -0.24 0.31 -0.05 0.00 0.01 -0.02 0.04 -0.06 -0.02 0.04 -0.03 -0.12 0.01 -0.01 0.02 0.02 -0.03 0.03 0.00 0.00 0.01 0.02 -0.03 -0.01 0.01 0.00 -0.05 -0.01 0.03 -0.04 0.02 -0.03 0.01 0.02 0.00 0.03 0.03 -0.04 0.07 0.03 0.00 0.07 0.03 -0.03 0.09 0.02 0.00 -0.11 -0.08 0.08 -0.04 0.12 -0.21 0.06 -0.06 0.01 -0.05 0.15 -0.28 0.04 0.05 -0.06 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