Gaussian 09 GINC-KIMIK2026 CBGUSER 000278146 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.6348999999999 0 1 AuxInfo=1/0/N:15,17,14,18,10,11,13,9,7,8,16,3,5,2,6,4,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s1s6;s6;s8;s11s14;s12;s13;s16s17;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-900.inp" -scrdir="/scratch/" chk=000278146.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278146 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 35 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 1 1 34.9688527 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 1.0078250 1.0078250 3 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 3 4 7 6 19 20 5 8 9 11 12 13 10 21 14 22 10 23 24 15 25 16 17 26 15 27 28 18 29 18 30 31 1.7294 1.509 1.4391 1.3779 1.5034 1.1147 1.1125 1.4204 1.4319 1.4306 1.4326 1.4018 1.4065 1.4225 1.0909 1.3717 1.0918 1.3717 1.0883 1.0894 1.3715 1.089 1.3983 1.3956 1.0907 1.4254 1.0885 1.0887 1.396 1.0901 1.4001 1.0895 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 6 6 19 2 2 5 4 4 9 3 3 12 2 2 10 4 4 14 5 5 10 7 7 9 5 5 15 1 1 6 6 6 17 8 8 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 7 6 19 20 19 20 20 5 8 8 9 11 11 12 13 13 10 21 21 14 22 22 10 23 23 9 24 24 15 25 25 6 16 16 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 120.7177 119.3387 119.9434 110.8102 111.1034 109.4947 109.4375 112.0821 103.72 118.8403 122.6883 118.4714 119.7167 119.419 120.8643 122.8139 119.4818 117.7038 120.838 120.531 118.6298 121.0354 118.396 120.5676 120.2181 118.7722 121.0097 120.4428 118.5923 120.9649 120.6046 118.5134 120.882 120.396 117.4604 122.1433 120.8341 119.3086 119.8529 120.3004 120.9473 118.7522 120.168 121.0231 118.8088 119.1018 120.2987 120.5993 120.3207 119.8178 119.8613 119.8916 119.9482 120.1598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 19 19 20 20 2 2 8 8 2 2 5 5 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 2 2 21 21 4 4 22 22 5 5 23 23 5 5 25 25 1 1 6 6 6 6 26 26 8 8 27 27 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 19 20 6 19 20 5 8 5 8 10 21 10 21 12 13 12 13 12 13 9 11 9 11 14 22 14 22 10 23 10 23 15 25 15 25 1 16 1 16 17 26 17 26 9 24 9 24 15 27 15 27 7 24 7 24 14 28 14 28 18 29 18 29 18 30 18 30 11 28 11 28 17 31 17 31 16 31 16 31 -106.7771 15.1121 129.0856 73.0839 -165.027 -51.0535 179.5845 -0.4897 -0.2757 179.6501 -179.7541 -0.162 0.1079 179.7001 -103.7525 75.9933 133.3878 -46.8664 18.8945 -161.3597 0.2588 -179.7161 -179.6702 0.355 179.7228 -0.6404 -0.3512 179.2856 -0.0753 179.9521 179.8992 -0.0734 -0.1067 179.8989 179.9187 -0.0757 0.7649 -179.4509 -178.9853 0.799 179.5907 -1.1777 -0.6506 178.581 0.0814 179.9791 -179.5184 0.3794 0.0921 179.9753 -179.5369 0.3464 -0.0974 -179.9928 179.8746 -0.0208 -0.1581 179.9515 179.8362 -0.0543 179.4066 -0.435 -0.3837 179.7747 0.1005 179.9323 -179.1269 0.7049 0.1674 -179.9398 -179.7184 0.1744 -0.1962 -179.9832 179.6449 -0.142 0.3344 -179.8791 -179.4973 0.2892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8687 LenP2D= 28600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.93D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00453 0.01457 0.01571 0.01697 0.01731 0.01794 0.01857 0.01939 0.01979 0.01992 0.02045 0.02067 0.02079 0.02098 0.02103 0.02112 0.02119 0.02124 0.02126 0.02132 0.02176 0.02202 0.02268 0.02349 0.02583 0.04898 0.06160 0.10522 0.12894 0.14175 0.15018 0.15972 0.15993 0.15999 0.16000 0.16002 0.16005 0.16007 0.16106 0.16363 0.19120 0.21339 0.22004 0.22025 0.22163 0.22531 0.22960 0.23666 0.24218 0.24548 0.24870 0.27071 0.27619 0.28929 0.31227 0.32006 0.32352 0.32645 0.34729 0.34753 0.34798 0.34884 0.34901 0.34918 0.34955 0.34959 0.34984 0.35013 0.35473 0.37164 0.38765 0.39636 0.39898 0.41088 0.41732 0.42005 0.42835 0.43866 0.46039 0.46190 0.48288 0.48749 0.48913 0.49732 0.50905 0.51986 RFO step: Lambda=-2.00483584D-09. 1 2 0.00095993 0.00000052 0.00000030 0.00000002 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 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 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 3.47511 2.87678 2.73484 2.64719 2.89306 2.09018 2.09341 2.74235 2.71337 2.71077 2.71091 2.67535 2.68368 2.70234 2.07260 2.64019 2.06820 2.63485 2.07225 2.07000 2.63789 2.07262 2.66088 2.66679 2.06993 2.70293 2.07036 2.07034 2.66987 2.06702 2.67076 2.06968 2.06940 2.11280 2.09264 2.07765 2.01417 1.92592 1.89776 1.89606 1.88341 1.83792 2.08086 2.13828 2.06403 2.08673 2.08296 2.11348 2.13208 2.12045 2.02999 2.12467 2.08006 2.07846 2.11391 2.08531 2.08394 2.10082 2.07658 2.10578 2.09563 2.08571 2.10184 2.11068 2.07108 2.10142 2.08775 2.04344 2.15199 2.12526 2.06348 2.09441 2.10225 2.09381 2.08712 2.09253 2.10076 2.08989 2.07476 2.09614 2.11228 2.09647 2.09037 2.09634 2.08789 2.08824 2.10706 -1.26716 0.89011 2.89771 1.88916 -2.23676 -0.22916 -3.12510 0.01079 0.00190 3.13779 3.12802 -0.01019 0.00086 -3.13736 2.73534 -0.44708 0.56243 -2.61999 -1.42180 1.67897 -0.00375 3.13338 -3.13989 -0.00275 -3.13203 0.01619 0.00391 -3.13105 0.00289 3.14132 -3.13416 0.00427 0.00036 -3.13931 3.13742 -0.00225 -0.03093 3.10688 -3.13369 0.00413 -3.10565 0.04390 -0.00261 -3.13625 -0.00177 -3.14001 3.13644 -0.00180 -0.00264 3.14074 3.13234 -0.00747 -0.00015 3.13806 -3.13853 -0.00032 0.00100 -3.14057 3.14063 -0.00094 3.13501 -0.00597 -0.00290 3.13931 -0.00004 -3.13906 3.13346 -0.00556 0.00012 -3.14150 3.13993 -0.00168 0.00001 3.14041 3.14098 -0.00180 0.00140 -3.13900 3.14041 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 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0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00019 -0.00017 -0.00020 -0.00018 -0.00016 -0.00019 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00136 0.00137 0.00132 0.00134 0.00138 0.00140 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00008 0.00003 0.00007 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00005 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00009 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00028 -0.00028 -0.00030 -0.00027 -0.00027 -0.00030 -0.00003 0.00009 -0.00003 0.00008 -0.00001 0.00000 0.00000 0.00001 0.00143 0.00141 0.00141 0.00139 0.00148 0.00146 0.00003 0.00005 -0.00008 -0.00006 -0.00005 -0.00002 0.00006 0.00009 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00005 0.00003 0.00004 0.00002 0.00006 0.00004 0.00002 -0.00005 -0.00001 -0.00008 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00008 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00002 0.00001 -0.00003 3.47507 2.87675 2.73484 2.64719 2.89310 2.09019 2.09341 2.74236 2.71336 2.71077 2.71091 2.67538 2.68364 2.70233 2.07259 2.64020 2.06820 2.63485 2.07225 2.07000 2.63790 2.07262 2.66085 2.66683 2.06992 2.70293 2.07036 2.07034 2.66990 2.06702 2.67072 2.06968 2.06941 2.11282 2.09264 2.07764 2.01421 1.92593 1.89779 1.89603 1.88339 1.83788 2.08087 2.13828 2.06402 2.08673 2.08296 2.11348 2.13197 2.12054 2.03001 2.12468 2.08005 2.07845 2.11392 2.08532 2.08393 2.10082 2.07658 2.10578 2.09563 2.08571 2.10184 2.11068 2.07108 2.10142 2.08770 2.04350 2.15199 2.12525 2.06352 2.09439 2.10226 2.09380 2.08713 2.09253 2.10076 2.08990 2.07476 2.09618 2.11225 2.09647 2.09034 2.09637 2.08789 2.08820 2.10709 -1.26744 0.88983 2.89741 1.88888 -2.23703 -0.22946 -3.12512 0.01088 0.00186 3.13787 3.12801 -0.01019 0.00085 -3.13735 2.73677 -0.44567 0.56384 -2.61860 -1.42032 1.68043 -0.00373 3.13343 -3.13997 -0.00281 -3.13208 0.01616 0.00397 -3.13096 0.00290 3.14132 -3.13417 0.00424 0.00038 -3.13931 3.13747 -0.00222 -0.03089 3.10691 -3.13363 0.00417 -3.10563 0.04385 -0.00262 -3.13633 -0.00173 -3.14001 3.13647 -0.00181 -0.00266 3.14074 3.13229 -0.00750 -0.00020 3.13805 -3.13856 -0.00031 0.00102 -3.14060 3.14067 -0.00094 3.13496 -0.00600 -0.00293 3.13930 -0.00008 -3.13905 3.13350 -0.00548 0.00010 -3.14147 3.13989 -0.00168 -0.00001 3.14043 3.14094 -0.00181 0.00145 -3.13898 3.14042 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.004296 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.761800e-09 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 3 4 7 6 19 20 5 8 9 11 12 13 10 21 14 22 10 23 24 15 25 16 17 26 15 27 28 18 29 18 30 31 1.8389 1.5223 1.4472 1.4008 1.5309 1.1061 1.1078 1.4512 1.4359 1.4345 1.4346 1.4157 1.4201 1.43 1.0968 1.3971 1.0944 1.3943 1.0966 1.0954 1.3959 1.0968 1.4081 1.4112 1.0954 1.4303 1.0956 1.0956 1.4128 1.0938 1.4133 1.0952 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 6 6 19 2 2 5 4 4 9 3 3 12 2 2 10 4 4 14 5 5 10 7 7 9 5 5 15 1 1 6 6 6 17 8 8 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 7 6 19 20 19 20 20 5 8 8 9 11 11 12 13 13 10 21 21 14 22 22 10 23 23 9 24 24 15 25 25 6 16 16 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 121.0548 119.8995 119.0404 115.4033 110.3473 108.7339 108.6362 107.9115 105.305 119.2247 122.5144 118.2601 119.5611 119.3447 121.0937 122.159 121.4926 116.3099 121.7346 119.1784 119.0867 121.1184 119.4797 119.4008 120.3682 118.9792 120.6523 120.0707 119.5025 120.4265 120.9331 118.6642 120.4026 119.619 117.0807 123.3 121.7685 118.2288 120.0011 120.4503 119.9662 119.5834 119.893 120.3648 119.7421 118.8752 120.1001 121.0247 120.1188 119.7694 120.1117 119.6272 119.6471 120.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 19 19 20 20 2 2 8 8 2 2 5 5 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 2 2 21 21 4 4 22 22 5 5 23 23 5 5 25 25 1 1 6 6 6 6 26 26 8 8 27 27 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 19 20 6 19 20 5 8 5 8 10 21 10 21 12 13 12 13 12 13 9 11 9 11 14 22 14 22 10 23 10 23 15 25 15 25 1 16 1 16 17 26 17 26 9 24 9 24 15 27 15 27 7 24 7 24 14 28 14 28 18 29 18 29 18 30 18 30 11 28 11 28 17 31 17 31 16 31 16 -72.6027 50.9996 166.0265 108.2408 -128.1569 -13.13 -179.0549 0.6184 0.1087 179.782 179.2225 -0.5838 0.049 -179.7572 156.7234 -25.6159 32.2248 -150.1144 -81.463 96.1977 -0.215 179.5295 -179.9023 -0.1577 -179.4521 0.9275 0.2242 -179.3962 0.1657 179.9845 -179.5743 0.2446 0.0204 -179.8693 179.7609 -0.1288 -1.7722 178.0114 -179.5471 0.2365 -177.9404 2.5153 -0.1496 -179.6939 -0.1016 -179.9096 179.7048 -0.1032 -0.151 179.9514 179.4697 -0.428 -0.0087 179.7974 -179.8245 -0.0184 0.0573 -179.9414 179.945 -0.0536 179.6227 -0.342 -0.166 179.8693 -0.0021 -179.8548 179.5342 -0.3184 0.007 -179.9944 179.905 -0.0964 0.0004 179.9324 179.9647 -0.1032 0.0801 -179.8512 179.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.6348999999999 AuxInfo=1/0/N:15,17,14,18,10,11,13,9,7,8,16,3,5,2,6,4,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s1s6;s6;s8;s11s14;s12;s13;s16s17;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.904981 0.000000 3.100051 1.508954 0.000000 5.318118 1.439146 2.562544 0.000000 6.280525 2.461830 3.852302 1.420363 0.000000 2.722015 2.479739 1.503408 3.496834 4.685710 0.000000 3.713218 1.377903 2.492598 2.439133 2.812513 3.134338 0.000000 6.046281 2.519404 2.984705 1.431915 2.450910 3.866711 3.763924 0.000000 6.131460 2.823813 4.332417 2.465514 1.430639 5.056098 2.425352 3.763559 0.000000 5.006245 2.435453 3.812767 2.825530 2.429771 4.429749 1.422452 4.256720 1.371739 0.000000 7.651788 3.772957 5.025994 2.463493 1.432613 5.843580 4.245095 2.806706 2.490377 3.740204 0.000000 1.729431 3.464535 2.551376 4.691561 5.755468 1.401824 3.652243 5.226381 5.850165 4.955018 7.015636 0.000000 4.009955 3.180382 2.513916 3.724349 4.855613 1.406492 3.994040 3.781480 5.428177 5.071459 5.784103 2.403451 0.000000 7.410353 3.768404 4.356391 2.440764 2.817206 5.170042 4.879783 1.371717 4.247834 5.075682 2.424397 6.543545 4.887399 0.000000 8.129746 4.267826 5.224005 2.829120 2.436021 6.039993 5.077282 2.426157 3.742742 4.865624 1.371542 7.344824 5.797723 1.425374 0.000000 2.678933 4.665580 3.841209 5.779554 6.774304 2.450781 4.786868 6.245537 6.837183 5.959785 7.974756 1.398348 2.800397 7.487670 8.279723 0.000000 4.502736 4.445984 3.804585 5.010262 6.013519 2.436839 5.043877 5.079576 6.468015 6.048106 6.899669 2.773895 1.395620 6.074468 6.925784 2.420187 0.000000 3.981319 5.062632 4.326474 5.908181 6.882424 2.823347 5.382220 6.179289 7.108748 6.444887 7.919899 2.408969 2.425065 7.281294 8.091727 1.396021 1.400098 0.000000 3.989331 2.175015 1.114686 2.669495 4.078919 2.148980 3.409128 2.525271 4.862648 4.600576 5.020026 3.336524 2.726049 3.835761 4.927452 4.513772 4.069523 4.801293 0.000000 2.606303 2.152889 1.112469 3.332645 4.515234 2.180669 2.736548 3.827375 4.810970 4.102209 5.743630 2.709591 3.433037 5.177413 6.010931 4.096468 4.600712 4.867522 1.751667 0.000000 2.865342 2.148482 2.697737 3.436062 3.903107 3.086270 1.090922 4.662458 3.398655 2.168075 5.335712 3.170948 4.172935 5.862946 6.148447 4.288287 5.069246 5.121682 3.760920 2.628159 0.000000 5.674835 2.739903 2.602934 2.174719 3.433268 3.425110 4.108841 1.091811 4.635687 4.892943 3.898480 4.799121 3.335331 2.144048 3.422564 5.804885 4.649272 5.737744 1.813523 3.423453 4.829479 0.000000 7.108230 3.912049 5.420689 3.442814 2.174824 6.108164 3.420632 4.623740 1.088276 2.145734 2.703504 6.861407 6.415803 4.868421 4.069863 7.789031 7.388127 8.025199 5.930571 5.878262 4.304357 5.574956 0.000000 5.269028 3.406030 4.658763 3.914531 3.427078 5.150337 2.166386 5.345950 2.146172 1.089357 4.633163 5.432749 5.862740 6.143336 5.842869 6.346570 6.711969 6.933173 5.538873 4.804689 2.466511 5.962356 2.492888 0.000000 8.437008 4.633822 5.981665 3.440568 2.174366 6.764842 4.864381 3.895671 2.700046 4.066095 1.089022 7.864643 6.714381 3.420706 2.144850 8.790101 7.762315 8.740831 6.058403 6.652869 5.933179 4.987421 2.455226 4.777901 0.000000 4.881107 3.132310 2.704158 3.238491 4.366877 2.160960 4.176911 2.988383 5.185362 5.105670 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2.191107 1.095579 8.172033 7.443178 8.156574 6.230934 7.343971 7.272540 4.338223 4.813307 6.820093 2.504785 6.341207 2.514726 0.000000 2.878013 5.998290 4.753012 6.452063 7.810917 3.465469 7.021346 5.913019 8.612947 8.272670 8.536274 2.173470 3.913525 6.846995 8.126162 1.093819 3.442105 2.187592 4.792373 5.092646 7.025263 4.962035 9.650969 9.100357 9.583115 5.008846 6.773226 8.919386 0.000000 5.725032 5.004173 4.748392 5.325035 6.110402 3.458582 5.522393 5.415326 6.536145 6.274626 6.848591 3.886668 2.173897 6.228195 6.905860 3.437302 1.095228 2.179465 5.544647 5.202254 5.685095 5.179928 7.338008 6.915466 7.615289 2.502700 6.612843 7.706278 4.352883 0.000000 4.952606 6.311013 5.493631 6.661768 7.762831 3.963191 7.126848 6.323637 8.432682 8.152723 8.430151 3.422519 3.444103 7.128446 8.156255 2.173925 2.185896 1.095081 5.949665 5.907494 7.189696 5.679089 9.350471 8.893173 9.348490 4.350286 7.182609 8.900619 2.518330 2.522281 0.000000 0.6268511 0.2342262 0.2230616 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= 208 208 208 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8679 LenP2D= 28590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.12D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1114.39735136856 -1114.48917491133 -0.091823542771 -1114.65849698359 -0.169322072262 -1114.66016326304 -0.001666279445 -1114.68502368828 -0.024860425241 -1114.68561699460 -0.000593306325 -1114.68565138697 -0.000034392373 -1114.68568348596 -0.000032098989 -1114.68568503074 -0.000001544775 -1114.68575900479 -0.000073974050 -1114.68575944629 -0.000000441498 -1114.68575921212 0.000000234171 -1114.68575964422 -0.000000432107 -1114.68575965293 -0.000000008705 -1114.68575965337 -0.000000000442 -1114.68575965348 -0.000000000112 -1114.68575965348 0.000000000001 -1114.68575965 17 1.110770615276e+03 -5.195556915633e+03 1.678767048981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15861177e-01 -4.64285762e-01 3.53673027e-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 17 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 1 1 0.007127749 0.037769191 -0.028401136 -0.004862183 -0.012188487 -0.008366197 -0.003037448 -0.005055852 -0.021021914 0.010733288 -0.004718589 -0.006502961 -0.013468407 0.008381312 0.009563573 -0.001177158 -0.002662877 -0.005813740 0.000573134 0.014528056 0.005682364 0.015291108 0.005950551 -0.004189239 -0.013697585 -0.008481998 0.003105847 0.013489196 0.010769844 -0.001576427 0.003114676 0.015157028 0.004206941 -0.000818235 -0.022762087 0.017895090 -0.003649722 -0.003172758 0.000985328 -0.012986041 -0.009592213 0.002068629 -0.005416700 -0.015611841 -0.003361923 0.006938235 0.002808731 0.001991592 -0.001459887 -0.009004891 0.007499060 0.006900025 -0.003013707 0.006357904 0.003535672 0.005698559 0.004797930 0.001639317 -0.000820051 0.006835579 0.002686383 0.000407319 -0.001650798 -0.001630964 -0.003657824 -0.000401334 -0.004093533 0.002515681 0.002750657 -0.000423683 0.004148493 0.001661733 -0.003733237 0.002413866 0.002552430 -0.002792744 -0.001567439 -0.000755749 0.000207598 -0.004595692 -0.001912366 -0.004415336 -0.001544843 0.001420234 0.002198522 0.001906563 -0.000460934 -0.000286013 -0.003280140 0.002518440 0.003513972 -0.000723908 0.002521388 0.037769191 0.008651294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1114.69950652181 -1114.69957333421 -0.000066812402 -1114.69957293678 0.000000397431 -1114.69965748791 -0.000084551128 -1114.69965737444 0.000000113465 -1114.69965763148 -0.000000257035 -1114.69965793755 -0.000000306075 -1114.69965795713 -0.000000019576 -1114.69965795749 -0.000000000360 -1114.69965795753 -0.000000000045 -1114.69965795754 -0.000000000002 -1114.69965796 11 1.109888918492e+03 -5.161820701578e+03 1.662446188809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703331 -9.966917 -9.932599 -9.920674 -9.919692 -9.918221 -9.917910 -9.917354 -9.913842 -9.912816 -9.911863 -9.908999 -9.908304 -9.907744 -9.907676 -9.907576 -9.907416 -9.905348 -9.182342 -7.007813 -6.994584 -6.994156 -0.812207 -0.796724 -0.759431 -0.749827 -0.726793 -0.693603 -0.672457 -0.670567 -0.659075 -0.620759 -0.566254 -0.556305 -0.553557 -0.538320 -0.519048 -0.467926 -0.461341 -0.454427 -0.444051 -0.426885 -0.410699 -0.406991 -0.391603 -0.384694 -0.380978 -0.375884 -0.365838 -0.364849 -0.352837 -0.346003 -0.332782 -0.329750 -0.319404 -0.314592 -0.296347 -0.291432 -0.289843 -0.288353 -0.269640 -0.253048 -0.231266 -0.223283 -0.220060 -0.195511 -0.072831 -0.049355 -0.047441 -0.040112 -0.018849 -0.008247 0.045116 0.082096 0.097268 0.102491 0.112427 0.116533 0.121685 0.125802 0.128457 0.132177 0.135665 0.139138 0.146582 0.149459 0.158890 0.160900 0.174629 0.191376 0.200045 0.215547 0.217170 0.222141 0.228593 0.238684 0.246421 0.248562 0.252931 0.255192 0.269864 0.281629 0.288713 0.296718 0.309324 0.312215 0.316531 0.330972 0.336120 0.341483 0.345849 0.347464 0.351090 0.356892 0.361513 0.367978 0.368938 0.377559 0.381429 0.381796 0.389836 0.392991 0.396237 0.404161 0.410563 0.413670 0.417822 0.422544 0.427199 0.434109 0.442564 0.450744 0.461222 0.475063 0.482504 0.499539 0.501575 0.521739 0.531404 0.549006 0.556840 0.572705 0.579445 0.592265 0.595701 0.608578 0.612311 0.628375 0.636813 0.652442 0.658950 0.680470 0.687770 0.708126 0.716835 0.730727 0.739751 0.761810 0.780157 0.802989 0.819017 0.860451 0.892499 0.905396 0.910816 0.926818 0.933280 0.955443 0.961047 0.981875 0.995909 1.006149 1.018396 1.023727 1.055650 1.066352 1.117874 1.124162 1.137383 1.165182 1.189348 1.194651 1.208153 1.233098 1.269997 1.272244 1.304856 1.334068 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-0.88817 -0.76156 0.15311 -0.00453 0.39128 -0.88139 0.16956 -0.24580 -0.44217 0.08169 -0.12752 0.29662 0.27655 -0.46370 0.66784 0.45583 -0.01762 0.51562 0.15494 0.01978 -0.18022 -0.02390 0.63624 -0.41177 -1.15331 0.05750 1.46494 2.37358 0.44156 -0.11744 0.09374 0.41751 -1.27700 1.81413 -0.96474 1.68664 -0.76455 0.08499 0.46659 1.94951 -1.00243 0.00321 0.06326 0.01403 -0.13024 -0.07107 0.05481 0.01269 -0.10334 -0.04624 0.05431 -0.00649 -0.01637 0.02267 -0.00247 0.03154 -0.06565 -0.05307 0.00342 0.01146 -0.02661 -0.00076 -0.02920 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97471 1.01000 1.08726 0.92968 1.80250 1.80268 1.78236 0.22759 0.22757 0.22899 0.91718 0.91941 0.66247 0.96825 0.97322 0.58994 1.17438 0.81386 0.75340 0.39885 0.87450 0.91028 0.79593 -0.14275 -0.13876 0.13771 1.17420 0.81410 0.71666 0.73540 0.86778 0.91894 0.91504 0.10948 0.25878 0.19928 1.17434 0.81372 0.74968 0.50413 0.89110 0.90762 0.80735 -0.12193 -0.03023 0.12330 1.17436 0.81379 0.75457 0.45398 0.89447 0.91042 0.80051 -0.22677 -0.06292 0.10192 1.17441 0.81393 0.75618 0.36609 0.84669 0.81921 0.91078 -0.04553 0.03687 -0.24671 1.17439 0.81404 0.75163 0.55937 0.90141 0.91533 0.79697 0.18992 0.13523 0.22214 1.17437 0.81395 0.75208 0.56444 0.92132 0.89952 0.79539 0.16379 0.05395 0.23734 1.17438 0.81399 0.75153 0.57583 0.91471 0.90090 0.79797 0.20100 0.10508 0.22698 1.17440 0.81413 0.75322 0.52692 0.89014 0.92516 0.79385 0.01480 0.14437 0.20895 1.17438 0.81399 0.75219 0.56008 0.90449 0.90782 0.79957 0.16658 0.12016 0.23722 1.17450 0.81382 0.74114 0.74716 0.91098 0.88581 0.73121 0.15468 0.18442 0.00148 1.17439 0.81400 0.75293 0.56533 0.87696 0.82800 0.90771 0.16943 0.19748 0.07635 1.17441 0.81411 0.75404 0.53527 0.88930 0.92480 0.79106 0.01149 0.16229 0.20738 1.17441 0.81414 0.75405 0.53662 0.89950 0.91672 0.78942 0.09767 0.07904 0.18169 1.17438 0.81407 0.75433 0.51896 0.86762 0.82876 0.91926 0.16054 0.17863 0.02007 1.17441 0.81414 0.75502 0.52376 0.85110 0.81603 0.94061 0.07811 0.13610 0.15095 1.17442 0.81416 0.75526 0.53743 0.86665 0.82908 0.90830 0.14951 0.18693 0.01273 0.50699 0.24349 0.50945 0.23763 0.51671 0.24388 0.51697 0.23105 0.51570 0.24506 0.51613 0.25630 0.51593 0.24646 0.51353 0.23090 0.51601 0.25551 0.51604 0.25535 0.51186 0.23241 0.51524 0.25357 0.51497 0.25093 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 Cl 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 H H -0.071662 0.422598 -0.709670 0.180915 0.385676 0.568073 -0.460417 -0.376152 -0.462361 -0.245923 -0.436486 -0.345208 -0.362568 -0.264152 -0.243257 -0.236636 -0.240223 -0.234470 0.249517 0.252926 0.239408 0.251975 0.239240 0.227567 0.237615 0.255570 0.228480 0.228605 0.255729 0.231189 0.234101 0.00000 -1.69503855e-01 -1.42996074e-02 7.42242183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4308 -0.0363 1.8866 1.9355 -103.8819 -102.9426 -113.2088 -2.3381 1.4071 1.3808 2.7959 3.7352 -6.5311 -2.3381 1.4071 1.3808 -82.7300 52.5102 80.8978 -22.7463 -18.3234 58.7107 -15.7309 13.9669 23.8641 -17.8139 -4355.2380 -1385.3404 -1147.3964 233.5730 232.4566 356.8015 -73.3658 330.2640 -146.1231 -905.3030 -986.9927 -443.0917 -44.4120 86.6933 93.1641 0 -1114.699658 6.3E-9 6.099E-6 2.0786848,2.7769985,-4.8556833,-1.7383451,1.0461618,1.0265745 C01 [X(C17H13Cl1)] -0.1695039 -0.0142996 0.7422422 @ -0.000002293 -0.000001851 0.000002441 0.000008024 0.000000805 0.000000335 -0.000013689 0.000007015 -0.000005680 -0.000002320 -0.000001365 -0.000008036 -0.000001573 -0.000000318 0.000002886 0.000004645 -0.000010128 0.000017786 0.000001774 -0.000002674 0.000002221 0.000001191 0.000006907 0.000003561 0.000002314 0.000001516 0.000003230 0.000001704 0.000002731 -0.000002104 0.000001797 0.000007854 0.000002649 0.000013439 -0.000010326 -0.000005639 -0.000012389 0.000007962 -0.000019535 -0.000007772 0.000000186 0.000003466 0.000001634 -0.000001437 -0.000002621 -0.000009559 0.000004632 -0.000015863 0.000019412 -0.000012143 0.000001601 -0.000011412 0.000002863 0.000013152 -0.000000022 0.000000976 0.000002217 0.000002183 -0.000001951 -0.000000965 0.000002314 0.000000457 -0.000000257 -0.000002072 -0.000001777 0.000000837 0.000002056 0.000002885 0.000001951 0.000002613 0.000001851 0.000000637 -0.000000079 0.000003077 0.000002188 0.000002535 -0.000001330 0.000000981 -0.000001853 0.000001282 0.000000452 -0.000001908 0.000002970 0.000003321 0.000000400 -0.000005386 0.000001585 -0.000002506 -0.000000729 -0.000001267 0.000001410 -0.000004557 -0.000005527 239.6348999999999 AuxInfo=1/0/N:15,17,14,18,10,11,13,9,7,8,16,3,5,2,6,4,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s1s6;s6;s8;s11s14;s12;s13;s16s17;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278146 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.6348999999999 0 1 AuxInfo=1/0/N:15,17,14,18,10,11,13,9,7,8,16,3,5,2,6,4,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s1s6;s6;s8;s11s14;s12;s13;s16s17;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2020.inp" -scrdir="/scratch/" chk=000278146-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278146 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 35 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 1 1 34.9688527 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 1.0078250 1.0078250 3 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 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 (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| 0.000206 0.000050 0.096170 0.030470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.815916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.7858871798 214 496 214 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 239.6348999999999 AuxInfo=1/0/N:15,17,14,18,10,11,13,9,7,8,16,3,5,2,6,4,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s1s6;s6;s8;s11s14;s12;s13;s16s17;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.602499 0.000000 3.154336 1.522325 0.000000 5.200880 1.447213 2.585517 0.000000 6.649447 2.500228 3.906056 1.451189 0.000000 2.821250 2.580859 1.530940 3.314150 4.642664 0.000000 5.671772 1.400833 2.530978 2.454582 2.836045 3.566196 0.000000 4.762442 2.527844 3.005785 1.435855 2.478061 3.375837 3.786280 0.000000 7.419790 2.865514 4.387408 2.493528 1.434476 5.245387 2.446866 3.790891 0.000000 7.010163 2.472771 3.861280 2.855937 2.454409 4.814735 1.430014 4.290886 1.394304 0.000000 7.498384 3.808097 5.076243 2.490848 1.434553 5.661509 4.270502 2.834089 2.498230 3.769291 0.000000 1.838947 3.870998 2.579801 4.472117 5.868808 1.415735 4.912523 4.171847 6.593129 6.197772 6.755500 0.000000 4.119809 2.985796 2.575286 3.554552 4.615719 1.420145 3.700910 3.778659 5.099733 4.720076 5.588158 2.409019 0.000000 5.889277 3.802373 4.402816 2.467218 2.846194 4.667648 4.921384 1.397130 4.280647 5.124505 2.446339 5.344069 4.906330 0.000000 7.186092 4.310948 5.278513 2.864076 2.462771 5.678226 5.121355 2.454246 3.775344 4.917120 1.395913 6.544860 5.714633 1.430331 0.000000 2.778853 5.041731 3.890458 5.525016 6.849321 2.485138 6.029562 5.116600 7.597464 7.248650 7.630649 1.408080 2.819893 6.123774 7.328023 0.000000 4.629809 4.383076 3.879788 4.796840 5.792166 2.473579 5.071619 4.791776 6.322475 6.011459 6.601429 2.791481 1.411205 5.736477 6.583429 2.442901 0.000000 4.102819 5.245444 4.398594 5.657281 6.812576 2.868123 6.091917 5.380715 7.476502 7.165072 7.558760 2.429025 2.447559 6.297658 7.342352 1.412837 1.413304 0.000000 2.668471 2.170676 1.106077 2.834643 4.213055 2.156252 3.300525 2.869893 4.887483 4.530810 5.216616 2.714480 3.415116 4.195814 5.216448 4.103500 4.597707 4.875526 0.000000 3.370843 2.151260 1.107785 3.471443 4.642255 2.148054 2.594570 4.070690 4.839886 4.018812 5.923155 3.010667 3.111845 5.463378 6.263440 4.290597 4.356216 4.836022 1.759957 0.000000 5.659767 2.159471 2.718640 3.449702 3.932691 3.708312 1.096771 4.680886 3.431172 2.184661 5.367181 4.964839 3.897981 5.904079 6.195432 6.067670 5.212776 6.168158 3.559030 2.323378 0.000000 3.753287 2.765378 2.639226 2.192296 3.472880 2.788476 4.154668 1.094442 4.679515 4.946340 3.928401 3.292607 3.474447 2.156635 3.442764 4.255721 4.393824 4.728568 2.300524 3.722273 4.869725 0.000000 8.505734 3.962094 5.483973 3.482383 2.187345 6.311933 3.447434 4.662932 1.096591 2.169245 2.719979 7.662326 6.074626 4.910047 4.111100 8.627032 7.230041 8.432628 5.963271 5.913759 4.342947 5.627519 0.000000 7.856335 3.453102 4.718831 3.951145 3.451610 5.661269 2.188071 5.386257 2.165859 1.095397 4.660772 7.044192 5.495160 6.195578 5.895029 8.069626 6.736286 7.931869 5.433142 4.678448 2.502637 6.024232 2.508121 0.000000 8.572919 4.681228 6.042864 3.478468 2.184104 6.657840 4.899211 3.930853 2.714539 4.103176 1.096783 7.800630 6.485919 3.445942 2.168205 8.655809 7.472949 8.505028 6.231966 6.819424 5.976297 5.025181 2.474065 4.810737 0.000000 4.985100 2.604304 2.759503 3.153357 3.950853 2.165217 3.030785 3.728294 4.237106 3.848037 4.997186 3.402121 1.095357 4.804336 5.357455 3.915234 2.176495 3.439803 3.732286 3.254919 3.331796 3.738380 5.156031 4.574457 5.790653 0.000000 5.953692 4.688648 5.036441 3.458638 3.941752 5.125770 5.900197 2.163655 5.376217 6.196102 3.433776 5.541561 5.433411 1.095589 2.189393 6.188501 6.086852 6.439676 4.684384 6.119677 6.834186 2.481658 5.987238 7.274372 4.345775 5.507162 0.000000 8.077917 5.406510 6.345338 3.959579 3.457583 6.682289 6.191280 3.440860 4.662545 5.892302 2.166803 7.470438 6.679573 2.191106 1.095579 8.172033 7.443178 8.156574 6.230933 7.343971 7.272539 4.338222 4.813307 6.820093 2.504785 6.341207 2.514726 0.000000 2.878012 5.998290 4.753011 6.452063 7.810917 3.465469 7.021346 5.913019 8.612946 8.272670 8.536274 2.173470 3.913525 6.846996 8.126163 1.093819 3.442106 2.187592 4.792373 5.092645 7.025263 4.962035 9.650970 9.100357 9.583115 5.008846 6.773226 8.919386 0.000000 5.725032 5.004172 4.748392 5.325034 6.110402 3.458582 5.522393 5.415326 6.536144 6.274627 6.848591 3.886669 2.173897 6.228195 6.905860 3.437302 1.095228 2.179465 5.544647 5.202254 5.685095 5.179928 7.338008 6.915466 7.615289 2.502700 6.612842 7.706278 4.352883 0.000000 4.952606 6.311013 5.493630 6.661768 7.762832 3.963190 7.126849 6.323637 8.432681 8.152723 8.430151 3.422519 3.444103 7.128446 8.156255 2.173924 2.185896 1.095081 5.949665 5.907494 7.189697 5.679090 9.350471 8.893173 9.348490 4.350286 7.182609 8.900619 2.518330 2.522281 0.000000 C17H13Cl 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 0 239.6348999999999 AuxInfo=1/0/N:15,17,14,18,10,11,13,9,7,8,16,3,5,2,6,4,12,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s1s6;s6;s8;s11s14;s12;s13;s16s17;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6268510 0.2342262 0.2230616 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= 9591 NPrTT= 48621 LenC2= 8679 LenP2D= 28590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.12D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1114.44096617693 -1114.51642021723 -0.075454040300 -1114.66503002540 -0.148609808166 -1114.67360130912 -0.008571283720 -1114.69850641426 -0.024905105139 -1114.69937354941 -0.000867135151 -1114.69942542314 -0.000051873726 -1114.69948864002 -0.000063216887 -1114.69966922899 -0.000180588966 -1114.69966878329 0.000000445703 -1114.69966968272 -0.000000899432 -1114.69966983158 -0.000000148861 -1114.69966986428 -0.000000032701 -1114.69966986569 -0.000000001405 -1114.69966986594 -0.000000000256 -1114.69966986594 0.000000000005 -1114.69966987 16 1.109888884323e+03 -5.161820482519e+03 1.662446041150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604850. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 5.01D+02 1.29D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 9.69D+01 2.01D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 6.00D-01 8.74D-02. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 2.03D-04 1.58D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 6.13D-08 2.82D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 7.29D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 1.98D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.545 -13.952 192.401 11.034 4.665 147.314 405.472 -46.006 420.158 48.318 12.066 287.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303.900S 2018-03-25T19:08:21.000+02:00 -100.70333 -9.96691 -9.93259 -9.92067 -9.91969 -9.91823 -9.91791 -9.91735 -9.91383 -9.91281 -9.91187 -9.90900 -9.90832 -9.90775 -9.90768 -9.90758 -9.90742 -9.90536 -9.18234 -7.00781 -6.99458 -6.99415 -0.81221 -0.79673 -0.75943 -0.74983 -0.72679 -0.69360 -0.67246 -0.67056 -0.65908 -0.62076 -0.56626 -0.55631 -0.55356 -0.53832 -0.51905 -0.46793 -0.46134 -0.45443 -0.44406 -0.42688 -0.41070 -0.40699 -0.39160 -0.38469 -0.38098 -0.37589 -0.36584 -0.36485 -0.35284 -0.34601 -0.33278 -0.32975 -0.31940 -0.31459 -0.29635 -0.29144 -0.28984 -0.28836 -0.26964 -0.25304 -0.23127 -0.22328 -0.22006 -0.19551 -0.07284 -0.04935 -0.04744 -0.04011 -0.01885 -0.00825 0.04511 0.08209 0.09724 0.10246 0.11243 0.11653 0.12168 0.12580 0.12845 0.13217 0.13567 0.13913 0.14657 0.14946 0.15889 0.16090 0.17463 0.19137 0.20004 0.21554 0.21717 0.22214 0.22859 0.23868 0.24640 0.24856 0.25293 0.25521 0.26977 0.28162 0.28872 0.29670 0.30929 0.31220 0.31653 0.33099 0.33610 0.34149 0.34585 0.34750 0.35112 0.35690 0.36152 0.36799 0.36895 0.37757 0.38142 0.38179 0.38983 0.39297 0.39625 0.40410 0.41053 0.41368 0.41780 0.42254 0.42722 0.43411 0.44256 0.45074 0.46122 0.47507 0.48251 0.49955 0.50159 0.52174 0.53143 0.54905 0.55685 0.57270 0.57945 0.59225 0.59570 0.60859 0.61233 0.62841 0.63683 0.65246 0.65896 0.68047 0.68778 0.70812 0.71683 0.73076 0.73980 0.76180 0.78018 0.80305 0.81903 0.86043 0.89250 0.90540 0.91082 0.92682 0.93327 0.95541 0.96106 0.98179 0.99591 1.00615 1.01839 1.02374 1.05568 1.06635 1.11784 1.12414 1.13740 1.16518 1.18933 1.19462 1.20808 1.23311 1.26998 1.27228 1.30486 1.33405 1.43925 1.45503 1.47705 1.48598 5.88515 5.91435 5.93275 8.85005 22.26166 22.35285 22.47386 22.52934 22.56737 22.56797 22.57547 22.61516 22.64614 22.66132 22.67232 22.68463 22.71093 22.72691 22.76745 22.77568 22.79625 217.75632 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 Cl 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 H H -0.071670 0.422551 -0.709836 0.180957 0.385703 0.568288 -0.460428 -0.376265 -0.462296 -0.245840 -0.436491 -0.345259 -0.362580 -0.264119 -0.243300 -0.236622 -0.240210 -0.234471 0.249546 0.252928 0.239438 0.252012 0.239240 0.227542 0.237612 0.255506 0.228458 0.228621 0.255701 0.231189 0.234093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl C C C C C C C C C C C C C C C C C -0.071670 0.422551 -0.207361 0.180957 0.385703 0.568288 -0.220990 -0.124253 -0.223056 -0.018298 -0.198878 -0.345259 -0.107074 -0.035661 -0.014679 0.019079 -0.009021 -0.000378 0.00000 2.86569776e-01 -1.96202426e-01 6.77664751e-01 2.21545287e+02 -1.39521944e+01 1.92401347e+02 1.10341835e+01 4.66515527e+00 1.47313657e+02 -6.7325 0.0025 0.0025 0.0026 5.6313 6.2751 11.6510 34.0454 55.8993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6983 34.0088 55.8854 125.3612 138.3853 166.5863 178.7425 216.8944 253.8223 286.8283 355.9019 386.9790 418.3433 423.5748 437.1888 473.1779 492.1667 509.2930 511.5258 527.2836 576.4794 611.6733 646.4859 678.4000 694.4914 723.1960 745.5508 758.1501 781.2592 790.0296 800.5174 818.8510 862.0591 867.2042 884.2016 916.2339 929.3445 957.3433 962.9566 985.1568 989.4031 994.5168 1011.5383 1023.1301 1038.7459 1048.5727 1078.2987 1121.3369 1150.4266 1169.4005 1173.3683 1181.2654 1190.2603 1201.8071 1237.8898 1249.1576 1265.7726 1277.3195 1313.2259 1374.5166 1379.7935 1407.2928 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