Gaussian 09 GINC-KIMIK2027 CBGUSER 000179914 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 494.5169191999998 0 1 AuxInfo=1/0/N:24,23,29,25,21,28,26,20,19,22,17,18,30,27,3,2,1,7,8,9,4,5,6,14,16,15,12,13,10,11/E:(18,19,20)(21,22,23)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,27.1,28.1,29.1,30.1/rA:34ClClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHH/rB:;;;;;;;;;;;;;s10s11;s12s13;s14;s15s17;s16s17;s14;;s1s18s21;s19s21;s20;s24;s2s20;s4s5s6s21;s3s25;s26s28;s7s8s9s25;s14;s23;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8839.inp" -scrdir="/scratch/" chk=000179914.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 000179914 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 35 19 19 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 16 17 17 18 19 20 20 21 21 21 23 24 24 25 25 26 28 29 22 26 28 27 27 27 30 30 30 15 15 16 16 17 20 31 18 19 18 19 22 23 24 26 22 23 27 32 25 33 28 30 29 29 34 1.7011 1.7075 1.7064 1.3399 1.3424 1.3425 1.3398 1.3408 1.3433 1.2171 1.2118 1.2152 1.2319 1.3634 1.4416 1.0551 1.4818 1.4601 1.4402 1.4456 1.3935 1.4071 1.4066 1.4102 1.4119 1.3899 1.497 1.1057 1.3965 1.0971 1.4079 1.5052 1.3958 1.3967 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 20 10 10 11 12 12 13 14 14 18 15 15 17 16 16 17 14 14 24 22 22 23 1 1 18 19 19 21 20 20 25 24 24 28 2 2 20 4 4 4 5 5 6 3 3 25 26 26 28 7 7 7 8 8 9 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 20 31 31 11 18 18 13 19 19 18 19 19 17 22 22 17 23 23 24 26 26 23 27 27 18 21 21 21 32 32 25 33 33 28 30 30 20 29 29 5 6 21 6 21 21 25 29 29 28 34 34 8 9 25 9 25 25 126.4017 119.2869 114.2568 126.0151 116.5092 117.4694 123.7235 118.0765 118.2 124.2528 119.2892 116.4262 121.8986 117.5957 120.4242 122.9438 116.2046 120.8483 119.6259 119.9876 120.256 118.7792 118.3409 122.8684 120.5467 117.7065 121.7239 121.1305 118.0441 120.825 119.3102 119.3953 121.283 119.676 122.3907 117.9322 119.7998 119.5549 120.6453 104.2257 104.2679 115.9549 104.1665 113.4654 113.5139 118.6328 119.8117 121.5554 118.5529 120.7087 120.7381 104.4279 104.1376 116.1335 104.2938 113.595 113.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 31 31 17 17 31 31 10 10 11 11 12 12 13 13 14 14 19 19 14 14 18 18 15 15 17 17 16 16 17 17 14 14 26 26 14 14 24 24 23 23 27 27 22 22 27 27 22 22 22 23 23 23 20 20 33 33 24 24 30 30 24 24 24 28 28 28 2 2 20 20 3 3 25 25 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 22 22 22 22 23 23 23 23 27 27 27 27 27 27 25 25 25 25 28 28 28 28 30 30 30 30 30 30 29 29 29 29 29 29 29 29 18 19 18 19 24 26 24 26 17 22 17 22 17 23 17 23 15 22 15 22 16 23 16 23 1 21 1 21 21 32 21 32 25 33 25 33 2 29 2 29 1 18 1 18 19 32 19 32 4 5 6 4 5 6 28 30 28 30 3 29 3 29 7 8 9 7 8 9 28 34 28 34 26 34 26 34 7.8832 -169.99 -174.9676 7.1592 -106.7529 77.3884 75.9742 -99.8845 52.5872 -124.1413 -128.2748 54.9967 -178.2832 2.376 1.6469 -177.6939 14.8822 -168.4802 -167.1891 9.4485 -8.9351 170.376 173.0279 -7.661 -6.4834 171.7377 176.7375 -5.0414 -179.3371 0.8923 1.3072 -178.4634 -175.5706 5.6444 0.2768 -178.5083 -3.931 176.1463 -179.7633 0.3141 176.5993 -1.6703 -2.2024 179.5281 3.523 -176.7128 -177.7328 2.0314 -178.5943 -57.9806 60.6944 2.6563 123.27 -118.055 -0.6543 179.7272 178.1071 -1.5114 -179.6514 0.4617 -0.0161 -179.9029 -0.5985 120.5428 -120.8752 179.7767 -59.0821 59.5 179.5681 -0.6297 -0.5091 179.2931 -179.7611 0.4367 0.1244 -179.6778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 20100 NPrTT= 103924 LenC2= 15267 LenP2D= 46475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.92D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00570 0.00699 0.00808 0.01124 0.01413 0.01504 0.01532 0.01564 0.01595 0.01722 0.01922 0.01968 0.02003 0.02037 0.02047 0.02061 0.02083 0.02111 0.02116 0.02140 0.02190 0.02559 0.03258 0.05988 0.08537 0.09849 0.10662 0.10775 0.10820 0.10877 0.15937 0.15994 0.16003 0.16041 0.20381 0.22439 0.22881 0.23465 0.24045 0.24411 0.24460 0.24801 0.24946 0.24964 0.24987 0.24998 0.24999 0.25000 0.25000 0.25001 0.25013 0.25034 0.25238 0.25833 0.25938 0.27098 0.28796 0.29606 0.31669 0.31863 0.32239 0.33140 0.34022 0.34221 0.34917 0.35115 0.35343 0.35781 0.36665 0.37209 0.39027 0.39988 0.41797 0.41870 0.43350 0.44100 0.45045 0.45879 0.46049 0.46721 0.47056 0.49430 0.50425 0.51492 0.56534 0.56650 0.56891 0.57176 0.57419 0.60238 0.78632 0.88013 0.95167 0.97561 0.99949 RFO step: Lambda=-2.51980634D-07. 1 2 3 0.00247529 0.00000201 0.00000000 0.00000099 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.39448 3.41514 3.41019 2.66793 2.67246 2.67532 2.67242 2.66867 2.67628 2.43588 2.42494 2.42653 2.48253 2.59866 2.70458 1.97159 2.81504 2.77126 2.71660 2.73133 2.65327 2.65858 2.66705 2.68180 2.69138 2.64511 2.85191 2.06527 2.66388 2.06504 2.68128 2.85394 2.65698 2.65890 2.06427 2.24186 1.95796 2.06845 2.18849 2.02663 2.06802 2.13271 2.07935 2.07111 2.16436 2.11081 2.00801 2.06760 2.06800 2.14385 2.12987 2.02825 2.12495 2.07973 2.13434 2.06536 2.06643 2.13624 2.08035 2.08625 2.09737 2.09867 2.12227 2.05934 2.10151 2.12238 2.07223 2.08840 2.07107 2.07710 2.13500 2.10221 2.06597 2.11469 1.85831 1.85624 1.94440 1.86009 1.96666 1.97039 2.12594 2.04777 2.10946 2.08307 2.10085 2.09918 1.85772 1.85394 1.94925 1.86064 1.97152 1.96280 0.35888 -2.78944 -2.97275 0.16211 -2.14675 1.08951 1.19524 -1.85168 1.10235 -1.94917 -2.04846 1.18319 3.02873 -0.09680 -0.11860 3.03906 0.15363 -3.08218 -2.98159 0.06578 -0.03714 3.08750 3.09829 -0.06025 -0.07277 3.02335 -3.12012 -0.02400 3.13886 0.00974 0.01328 -3.11584 -3.05686 0.10459 -0.00618 -3.12792 -0.04163 3.07243 -3.08929 0.02476 3.06876 -0.02707 -0.05266 3.13469 0.03221 -3.12216 -3.12890 -0.00008 -3.11442 -1.02700 1.08145 0.04750 2.13492 -2.03982 -0.01337 3.13460 3.10819 -0.02703 -3.13325 0.01514 0.00174 -3.13306 0.00115 2.09464 -2.08139 -3.13382 -1.04033 1.06682 3.09143 -0.03635 -0.02319 3.13222 -3.13226 -0.00448 0.00283 3.13061 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00001 0.00003 -0.00019 -0.00007 -0.00006 0.00004 -0.00010 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00008 -0.00001 0.00000 0.00001 -0.00002 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00007 -0.00005 -0.00004 0.00003 0.00001 -0.00004 0.00006 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00007 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00004 0.00004 -0.00004 0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 -0.00006 0.00001 0.00003 0.00002 0.00001 0.00004 0.00003 0.00001 0.00005 0.00001 -0.00020 -0.00008 -0.00002 -0.00010 0.00005 0.00018 0.00003 -0.00016 0.00001 0.00001 0.00007 -0.00002 -0.00002 0.00001 -0.00022 0.00003 0.00001 0.00001 -0.00008 -0.00023 -0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00000 -0.00003 -0.00005 0.00009 -0.00008 -0.00003 0.00011 0.00004 -0.00007 0.00004 0.00006 0.00002 -0.00008 -0.00008 0.00004 0.00004 -0.00006 0.00013 -0.00008 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00008 0.00006 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00010 -0.00011 0.00000 -0.00008 0.00008 -0.00006 -0.00006 0.00004 0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00003 0.00001 0.00000 0.00013 -0.00001 -0.00009 -0.00003 -0.00029 -0.00026 0.00001 0.00005 -0.00074 -0.00065 -0.00106 -0.00098 -0.00087 -0.00089 -0.00101 -0.00103 0.00056 0.00052 0.00090 0.00087 0.00055 0.00058 0.00052 0.00055 -0.00065 -0.00061 -0.00062 -0.00058 -0.00038 -0.00009 -0.00040 -0.00012 0.00022 0.00019 0.00019 0.00016 0.00004 0.00006 -0.00003 0.00000 0.00016 0.00004 0.00024 0.00012 -0.00002 -0.00031 -0.00002 -0.00031 0.00027 0.00030 0.00027 0.00030 0.00002 -0.00003 0.00007 0.00002 -0.00003 0.00007 -0.00007 0.00009 -0.00010 0.00006 0.00005 0.00008 -0.00011 -0.00008 0.00007 0.00011 0.00000 0.00023 0.00027 0.00016 -0.00023 -0.00013 -0.00011 -0.00001 0.00003 -0.00007 0.00000 -0.00010 -0.00010 0.00006 0.00002 0.00002 0.00000 0.00000 -0.00005 0.00005 0.00002 0.00005 0.00003 0.00005 -0.00026 -0.00006 -0.00023 0.00008 -0.00027 -0.00009 0.00005 0.00000 0.00008 -0.00002 0.00010 -0.00005 0.00005 0.00004 -0.00017 -0.00004 -0.00001 0.00002 0.00001 -0.00020 0.00001 0.00005 -0.00004 -0.00005 0.00022 -0.00001 -0.00011 -0.00001 0.00012 0.00018 -0.00013 -0.00005 -0.00016 0.00009 0.00006 -0.00015 0.00029 -0.00018 -0.00001 -0.00002 0.00003 -0.00019 0.00031 -0.00011 -0.00003 -0.00002 0.00005 0.00009 -0.00025 0.00011 -0.00004 -0.00001 0.00005 0.00009 0.00001 -0.00011 -0.00007 -0.00005 0.00012 -0.00004 -0.00007 0.00010 -0.00017 -0.00014 0.00019 -0.00017 0.00009 0.00016 0.00006 -0.00011 0.00005 -0.00006 0.00000 0.00006 -0.00019 -0.00018 -0.00002 -0.00001 0.00017 0.00020 0.00017 -0.00012 0.00117 0.00088 -0.00133 -0.00152 -0.00241 -0.00259 -0.00150 -0.00106 -0.00140 -0.00096 0.00014 0.00016 -0.00007 -0.00005 0.00081 0.00038 0.00109 0.00065 -0.00031 -0.00033 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0.00006 0.00009 -0.00001 -0.00009 -0.00006 0.00005 0.00001 -0.00003 -0.00016 0.00018 -0.00022 -0.00020 0.00022 -0.00009 0.00008 0.00016 0.00004 -0.00012 0.00008 -0.00011 0.00001 0.00010 -0.00018 -0.00018 0.00011 -0.00003 0.00007 0.00017 -0.00012 -0.00038 0.00119 0.00092 -0.00207 -0.00217 -0.00347 -0.00357 -0.00237 -0.00194 -0.00241 -0.00199 0.00070 0.00069 0.00083 0.00082 0.00137 0.00095 0.00161 0.00120 -0.00096 -0.00094 -0.00120 -0.00118 -0.00004 -0.00098 0.00039 -0.00054 0.00052 0.00030 0.00050 0.00028 -0.00031 -0.00010 -0.00018 0.00004 0.00092 0.00036 0.00082 0.00026 -0.00114 -0.00021 -0.00110 -0.00017 0.00023 0.00045 0.00019 0.00042 0.00009 0.00002 0.00007 0.00013 0.00006 0.00011 0.00003 0.00010 -0.00019 -0.00012 -0.00016 0.00006 -0.00024 -0.00001 0.00027 0.00017 0.00031 0.00035 0.00024 0.00039 -0.00073 -0.00059 -0.00018 -0.00004 0.00022 0.00009 0.00001 -0.00013 3.39431 3.41511 3.41016 2.66796 2.67248 2.67534 2.67239 2.66876 2.67633 2.43594 2.42503 2.42659 2.48207 2.59852 2.70433 1.97156 2.81482 2.77135 2.71668 2.73117 2.65336 2.65857 2.66723 2.68173 2.69141 2.64516 2.85152 2.06525 2.66388 2.06507 2.68121 2.85351 2.65697 2.65893 2.06421 2.24179 1.95825 2.06843 2.18835 2.02657 2.06822 2.13281 2.07919 2.07117 2.16424 2.11083 2.00811 2.06751 2.06831 2.14360 2.12978 2.02827 2.12502 2.07948 2.13478 2.06518 2.06642 2.13620 2.08039 2.08637 2.09709 2.09879 2.12216 2.05939 2.10157 2.12247 2.07222 2.08831 2.07101 2.07715 2.13501 2.10218 2.06581 2.11486 1.85809 1.85604 1.94462 1.85999 1.96674 1.97055 2.12598 2.04764 2.10954 2.08296 2.10087 2.09927 1.85755 1.85376 1.94935 1.86062 1.97160 1.96297 0.35876 -2.78982 -2.97157 0.16304 -2.14882 1.08735 1.19177 -1.85525 1.09999 -1.95112 -2.05088 1.18120 3.02944 -0.09611 -0.11777 3.03987 0.15500 -3.08123 -2.97998 0.06698 -0.03810 3.08656 3.09709 -0.06143 -0.07281 3.02238 -3.11973 -0.02454 3.13938 0.01004 0.01378 -3.11556 -3.05717 0.10450 -0.00637 -3.12788 -0.04071 3.07279 -3.08847 0.02502 3.06762 -0.02728 -0.05376 3.13452 0.03244 -3.12170 -3.12871 0.00034 -3.11433 -1.02698 1.08152 0.04763 2.13497 -2.03971 -0.01334 3.13470 3.10799 -0.02715 -3.13341 0.01520 0.00150 -3.13307 0.00142 2.09480 -2.08108 -3.13347 -1.04009 1.06721 3.09070 -0.03694 -0.02337 3.13218 -3.13204 -0.00439 0.00284 3.13049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000028 0.008853 0.002476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.312137e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 16 17 17 18 19 20 20 21 21 21 23 24 24 25 25 26 28 29 22 26 28 27 27 27 30 30 30 15 15 16 16 17 20 31 18 19 18 19 22 23 24 26 22 23 27 32 25 33 28 30 29 29 34 1.7963 1.8072 1.8046 1.4118 1.4142 1.4157 1.4142 1.4122 1.4162 1.289 1.2832 1.2841 1.3137 1.3752 1.4312 1.0433 1.4897 1.4665 1.4376 1.4454 1.404 1.4069 1.4113 1.4191 1.4242 1.3997 1.5092 1.0929 1.4097 1.0928 1.4189 1.5102 1.406 1.407 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 17 20 10 10 11 12 12 13 14 14 18 15 15 17 16 16 17 14 14 24 22 22 23 1 1 18 19 19 21 20 20 25 24 24 28 2 2 20 4 4 4 5 5 6 3 3 25 26 26 28 7 7 7 8 8 9 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 20 31 31 11 18 18 13 19 19 18 19 19 17 22 22 17 23 23 24 26 26 23 27 27 18 21 21 21 32 32 25 33 33 28 30 30 20 29 29 5 6 21 6 21 21 25 29 29 28 34 34 8 9 25 9 25 25 128.4492 112.1828 118.5132 125.3914 116.1175 118.4887 122.1952 119.1382 118.6658 124.0085 120.9403 115.0502 118.4649 118.4877 122.8336 122.0328 116.2101 121.7505 119.1595 122.2886 118.3365 118.3975 122.3973 119.1952 119.5334 120.1704 120.2447 121.5973 117.9913 120.4075 121.6035 118.7302 119.6566 118.6637 119.0091 122.3262 120.448 118.3711 121.1627 106.4735 106.3545 111.4059 106.575 112.6813 112.8951 121.8074 117.3285 120.8631 119.3513 120.3701 120.2739 106.4398 106.2228 111.6836 106.6071 112.96 112.4602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 31 31 17 17 31 31 10 10 11 11 12 12 13 13 14 14 19 19 14 14 18 18 15 15 17 17 16 16 17 17 14 14 26 26 14 14 24 24 23 23 27 27 22 22 27 27 22 22 22 23 23 23 20 20 33 33 24 24 30 30 24 24 24 28 28 28 2 2 20 20 3 3 25 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 22 22 22 22 23 23 23 23 27 27 27 27 27 27 25 25 25 25 28 28 28 28 30 30 30 30 30 30 29 29 29 29 29 29 29 18 19 18 19 24 26 24 26 17 22 17 22 17 23 17 23 15 22 15 22 16 23 16 23 1 21 1 21 21 32 21 32 25 33 25 33 2 29 2 29 1 18 1 18 19 32 19 32 4 5 6 4 5 6 28 30 28 30 3 29 3 29 7 8 9 7 8 9 28 34 28 34 26 34 26 20.5621 -159.8233 -170.3262 9.2883 -122.9997 62.4246 68.4822 -106.0935 63.1603 -111.6794 -117.3684 67.7919 173.5336 -5.5461 -6.7952 174.1251 8.8025 -176.596 -170.8325 3.769 -2.1282 176.9008 177.5191 -3.4519 -4.1694 173.2253 -178.7698 -1.375 179.8433 0.5581 0.7608 -178.5244 -175.1451 5.9927 -0.3543 -179.2165 -2.3851 176.0372 -177.0035 1.4188 175.827 -1.5511 -3.0171 179.6048 1.8454 -178.8864 -179.2725 -0.0044 -178.4431 -58.8429 61.9623 2.7216 122.3219 -116.873 -0.766 179.5995 178.0859 -1.5486 -179.5222 0.8672 0.0995 -179.5111 0.0658 120.0138 -119.255 -179.5546 -59.6067 61.1246 177.1256 -2.0825 -1.3286 179.4633 -179.4656 -0.2566 0.162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 494.5169191999998 AuxInfo=1/0/N:24,23,29,25,21,28,26,20,19,22,17,18,30,27,3,2,1,7,8,9,4,5,6,14,16,15,12,13,10,11/E:(18,19,20)(21,22,23)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,27.1,28.1,29.1,30.1/rA:34ClClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHH/rB:;;;;;;;;;;;;;s10s11;s12s13;s14;s15s17;s16s17;s14;;s1s18s21;s19s21;s20;s24;s2s20;s4s5s6s21;s3s25;s26s28;s7s8s9s25;s14;s23;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.500861 0.000000 8.478041 5.369058 0.000000 4.259671 7.166412 11.581963 0.000000 2.878777 6.333218 10.591602 2.116925 0.000000 2.883103 7.325208 10.971408 2.117606 2.118144 0.000000 8.277982 6.751198 4.274995 10.872211 10.515336 10.100099 0.000000 8.150164 6.644034 2.891634 11.371993 10.620353 10.430315 2.118516 0.000000 9.311647 6.627980 2.891319 12.001188 11.458360 11.390658 2.116277 2.119349 0.000000 3.887467 4.584902 5.508135 6.918744 6.267917 5.910957 4.392246 4.528518 5.600804 0.000000 2.824560 3.874490 5.667927 6.503812 5.251145 5.510833 6.066021 5.588431 6.750535 2.164247 0.000000 6.546001 5.905979 10.009713 4.796991 5.969052 5.888204 8.676707 9.834842 9.640962 6.394153 7.002142 0.000000 6.688810 4.739237 8.171246 6.276998 6.907681 6.908853 6.847717 8.066926 7.629971 5.357253 6.242275 2.157908 0.000000 5.160655 2.989792 5.927944 6.435958 6.292369 6.418440 5.148287 5.891237 5.850198 3.109446 3.901996 4.123066 2.578070 0.000000 2.952541 3.879784 5.805038 6.131790 5.258314 5.212086 5.425382 5.368558 6.371420 1.217056 1.211770 6.100073 5.281573 3.009302 0.000000 5.953273 4.902753 8.801092 5.074966 5.859369 5.830278 7.546771 8.645666 8.463749 5.331980 6.013088 1.215216 1.231897 2.912903 5.082018 0.000000 4.030603 3.372892 6.868429 5.123689 5.004857 5.061575 6.053072 6.690240 6.966272 2.970703 3.482753 3.628193 2.831437 1.363380 2.554460 2.552899 0.000000 2.691656 3.666786 6.831602 4.855546 4.274661 4.295976 6.268299 6.552645 7.248274 2.299298 2.306636 4.746009 4.255530 2.478585 1.481780 3.820972 1.440215 0.000000 4.498543 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0.09193 1.15947 0.83054 0.89807 0.55776 0.96916 1.00142 1.02094 0.04720 0.27103 0.19858 1.17438 0.81389 0.76819 0.32045 0.86568 0.82065 0.88649 -0.06338 0.10391 0.03978 1.17419 0.81388 0.75363 0.29003 0.86854 0.87985 0.87596 -0.14360 0.08131 -0.08258 1.17420 0.81389 0.75013 0.38721 0.93211 0.88364 0.80739 -0.14975 0.18654 -0.00169 1.17427 0.81395 0.75034 0.33178 0.83644 0.91012 0.85697 0.06487 -0.15921 -0.05875 1.17415 0.81397 0.74601 0.36738 0.87257 0.88536 0.91512 -0.11036 0.10664 -0.23468 1.17432 0.81372 0.74320 0.76110 0.94912 0.82475 0.83805 0.22578 0.22030 0.04204 1.17436 0.81390 0.75157 0.64815 0.94015 0.77093 0.90936 0.21244 0.19538 0.23325 1.17437 0.81391 0.75461 0.58031 0.87225 0.87563 0.87122 0.12690 0.18338 0.23530 1.17421 0.81395 0.75215 0.37083 0.89912 0.86664 0.88917 -0.07378 -0.00678 -0.09636 1.17435 0.81379 0.74820 0.69349 0.87725 0.82472 0.90334 0.11145 0.05067 0.18133 1.17459 0.81379 0.81922 0.23456 0.90957 0.73168 0.75350 0.11204 0.08944 0.11142 1.17433 0.81382 0.74806 0.69226 0.83359 0.91510 0.85960 0.05938 0.15447 0.08928 1.17431 0.81400 0.74968 0.51490 0.86841 0.88535 0.88558 0.01942 0.09727 0.16776 1.17460 0.81378 0.82032 0.24177 0.81732 0.84086 0.73252 0.10497 0.10438 0.09727 0.45149 0.16768 0.49474 0.18668 0.50478 0.19254 0.50450 0.20788 -0.6833 2.3957 -0.0461 2.4917 -212.5382 -193.6992 -199.4182 -13.9449 -2.4529 8.8048 -10.6530 8.1860 2.4670 -13.9449 -2.4529 8.8048 63.6231 -37.8295 -76.7517 43.9145 27.7904 -39.7242 -0.9144 -43.1802 -27.4836 -5.1589 -14366.6187 -2229.8326 -3174.7682 -1033.5690 295.8864 -826.5996 343.1527 555.7228 465.6653 -2675.4886 -2688.3107 -904.5256 131.1530 172.2321 -354.5223 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 0 494.5169191999998 AuxInfo=1/0/N:24,23,29,25,21,28,26,20,19,22,17,18,30,27,3,2,1,7,8,9,4,5,6,14,16,15,12,13,10,11/E:(18,19,20)(21,22,23)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,27.1,28.1,29.1,30.1/rA:34ClClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHH/rB:;;;;;;;;;;;;;s10s11;s12s13;s14;s15s17;s16s17;s14;;s1s18s21;s19s21;s20;s24;s2s20;s4s5s6s21;s3s25;s26s28;s7s8s9s25;s14;s23;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.494172 0.000000 8.791812 5.496251 0.000000 4.555369 7.014846 11.797018 0.000000 3.146483 6.311885 10.957884 2.263962 0.000000 3.145909 7.347142 11.405604 2.263416 2.268597 0.000000 8.483952 6.772186 4.596769 10.877424 10.758421 10.321701 0.000000 8.531289 6.844004 3.173343 11.670967 11.110509 10.913045 2.263762 0.000000 9.683421 6.796759 3.195368 12.150452 11.849479 11.789160 2.263774 2.267870 0.000000 3.835722 4.699925 5.984220 6.935675 6.397592 5.971279 4.669050 4.947654 6.082118 0.000000 3.101344 3.568086 5.698850 6.760761 5.583287 5.937982 6.160114 5.815826 6.919231 2.285646 0.000000 6.739244 5.731480 10.101099 4.574433 5.963341 5.943799 8.632662 10.012426 9.670744 6.555460 7.041531 0.000000 6.852728 4.757796 8.208526 6.177358 7.048376 6.982671 6.549164 8.030389 7.479743 5.421380 6.195145 2.274243 0.000000 5.251768 3.119495 6.062612 6.399227 6.457172 6.503770 4.930583 5.908469 5.853743 3.124844 3.786225 4.207403 2.598024 0.000000 3.012510 3.769697 6.070424 6.204373 5.426783 5.398095 5.583408 5.695157 6.679949 1.289011 1.283225 6.156171 5.263066 2.927645 0.000000 6.073035 4.773721 8.870729 4.883809 5.883944 5.846437 7.403751 8.732894 8.442407 5.397222 5.971352 1.284064 1.313700 2.931254 5.051398 0.000000 4.134590 3.321373 7.044999 5.074696 5.125110 5.149557 6.009415 6.862386 7.092753 3.022567 3.456366 3.695996 2.867676 1.375153 2.515350 2.547181 0.000000 2.772074 3.571762 7.089221 4.861226 4.389426 4.414987 6.378366 6.859495 7.516865 2.360339 2.385228 4.803923 4.290921 2.483749 1.489654 3.807395 1.437561 0.000000 4.609863 4.146097 8.379259 4.113145 4.718070 4.700594 7.161381 8.216658 8.287564 4.302403 4.704769 2.373437 2.392635 2.454366 3.798720 1.466488 1.445356 2.432110 0.000000 5.651027 2.807017 4.633949 7.550507 7.271862 7.460107 4.126288 4.726406 4.713099 2.980925 3.390186 5.579013 3.831278 1.431202 2.863139 4.314871 2.527255 3.097564 3.801455 0.000000 2.797587 5.062784 9.457660 2.413719 2.433832 2.438089 8.621001 9.284131 9.855380 4.577138 4.436313 4.117322 4.834527 4.275150 3.800942 3.749974 2.901099 2.452385 2.449908 5.292195 0.000000 1.796283 4.450412 8.334716 3.755550 3.076316 3.105168 7.699044 8.124286 8.899952 3.369425 3.069781 4.983699 5.088617 3.766314 2.487093 4.278712 2.495334 1.404048 2.814994 4.484341 1.424217 0.000000 4.086320 4.922024 9.454134 2.709458 3.520406 3.486709 8.355331 9.294365 9.557571 4.919929 5.078605 2.719162 3.633745 3.742726 4.280299 2.439729 2.491658 2.797378 1.406861 4.992999 1.399733 2.425661 0.000000 6.476997 4.106705 4.117616 8.645814 8.418641 8.353105 2.717584 3.513967 3.505645 3.094369 4.072759 6.538185 4.576105 2.451247 3.502480 5.258929 3.601273 4.071172 4.859625 1.411344 6.356505 5.469727 6.075672 0.000000 7.316327 4.630077 2.822915 9.876920 9.446590 9.496147 2.420534 2.437020 2.433265 3.909123 4.547546 7.867686 5.870122 3.755200 4.313636 6.594546 4.870399 5.156914 6.179750 2.462563 7.538475 6.530698 7.361917 1.409664 0.000000 5.798938 1.807212 4.068807 7.903171 7.312426 7.895035 5.010193 5.070506 5.051977 3.738146 3.226035 6.242268 4.703994 2.496449 3.238777 5.064587 3.266681 3.568251 4.479439 1.419146 5.681234 4.815734 5.522426 2.430476 2.824084 0.000000 3.148804 6.309493 10.819978 1.411806 1.414206 1.415719 10.056967 10.658938 11.330230 5.834978 5.533617 4.999554 6.138246 5.783025 5.055293 4.942653 4.409703 3.850950 3.818750 6.779817 1.509167 2.570837 2.509516 7.840310 8.994807 7.085760 0.000000 7.396502 4.081276 1.804596 10.115557 9.441963 9.806630 3.756043 3.082591 3.087256 4.490013 4.396593 8.330339 6.460298 4.258900 4.542895 7.087896 5.267046 5.422724 6.593320 2.830221 7.783924 6.729645 7.701588 2.432929 1.418871 2.428169 9.193091 0.000000 6.697070 2.767262 2.750942 9.215632 8.449859 9.076138 4.874421 4.404408 4.399017 4.423769 3.776173 7.620265 5.973680 3.780350 4.080586 6.437688 4.616783 4.750431 5.875883 2.460876 6.959441 5.971684 6.898631 2.817042 2.457883 1.406016 8.324447 1.407031 0.000000 8.402983 6.139714 3.188006 11.065387 10.708931 10.548024 1.414184 1.412200 1.416227 4.734178 5.722721 8.955539 6.868970 4.963630 5.423643 7.690624 6.082945 6.354441 7.354105 3.829932 8.729776 7.707443 8.546924 2.516510 1.510241 4.333897 10.175694 2.566270 3.855145 0.000000 6.113986 3.703664 6.580653 6.644523 7.007215 6.994794 5.114954 6.390537 6.009273 4.028850 4.828183 3.691822 1.720651 1.043319 3.943174 2.440641 2.015677 3.353234 2.533253 2.135989 4.755706 4.509433 3.935615 2.894619 4.201868 3.179819 6.231490 4.804823 4.405463 5.286743 0.000000 4.963697 5.734734 10.425682 2.317287 3.765522 3.705865 9.226236 10.283486 10.432818 5.974065 6.159207 2.318680 3.898233 4.600813 5.372080 2.591350 3.463768 3.889944 2.148704 5.916618 2.168464 3.426002 1.092893 6.992388 8.306427 6.446348 2.715056 8.663059 7.840200 9.474820 4.603597 0.000000 6.693304 4.966907 4.990807 8.649819 8.639371 8.296428 2.311267 3.725778 3.732340 3.132635 4.645290 6.407153 4.418504 2.652524 3.830432 5.153128 3.730011 4.285339 4.854572 2.160726 6.430465 5.634315 6.074199 1.092771 2.169268 3.418387 7.901485 3.425921 3.909593 2.708477 2.895156 6.938638 0.000000 7.090447 2.890889 2.863265 9.651998 8.711969 9.568751 5.863452 5.139101 5.133526 5.266220 4.200792 8.262625 6.757312 4.666104 4.757984 7.145222 5.368981 5.401279 6.559648 3.449966 7.472140 6.494370 7.483921 3.909406 3.447275 2.173288 8.753408 2.173179 1.092367 4.737091 5.286697 8.403580 5.001953 0.000000 0.2374847 0.0668628 0.0620967 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= 302 303 304 304 304 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 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= 20100 NPrTT= 103924 LenC2= 15127 LenP2D= 45969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.08D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 298 299 299 300 300 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2977.36456222486 -2977.59742802946 -0.232865804607 -2977.79568731234 -0.198259282882 -2972.37701993121 5.418667381130 -2977.15613305693 -4.779113125717 -2977.96235213112 -0.806219074192 -2977.98534759874 -0.022995467618 -2978.02141613278 -0.036068534043 -2978.03336837117 -0.011952238390 -2978.03418652604 -0.000818154862 -2978.03422225069 -0.000035724656 -2978.03423396681 -0.000011716115 -2978.03428186104 -0.000047894235 -2978.03428742212 -0.000005561074 -2978.03427360511 0.000013817009 -2978.03428844913 -0.000014844026 -2978.03428942493 -0.000000975799 -2978.03428943990 -0.000000014964 -2978.03428944485 -0.000000004952 -2978.03428944494 -0.000000000089 -2978.03428944515 -0.000000000212 -2978.03428944497 0.000000000175 -2978.03428944 22 2.970492188718e+03 -1.446205418172e+04 4.802038792040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353274 IEndB= 353274 NGot= 939524096 MDV= 939298019 LenX= 939298019 LenY= 939187354 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. -2.68829110e-01 9.42554236e-01 -1.81239525e-02 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 17 9 9 9 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.009545423 -0.026269568 0.045700080 0.028705339 0.038391260 0.010516819 -0.039911644 0.003798317 0.034884790 0.029702539 0.033987369 -0.053719580 -0.003368516 0.039094037 0.061819551 0.015723854 -0.072061908 0.001846789 0.033705532 -0.031090013 -0.053920881 0.002547133 -0.038141663 0.061979756 -0.061236370 0.035511285 -0.019527647 -0.049712905 -0.071201594 -0.049549510 -0.007316473 0.021577586 0.100478143 0.076938648 0.028416507 -0.053998046 -0.091360798 0.008711290 -0.030573426 -0.027003039 -0.002017277 -0.005766134 0.042675226 0.043843131 -0.044472815 0.010099973 -0.027650138 0.066166631 0.001641754 0.004013363 -0.008881039 0.003444436 0.011746282 -0.015263374 0.009047568 -0.008192182 0.018966269 0.006145555 -0.002240755 -0.007018341 -0.003187578 0.003082501 -0.004830144 -0.005860236 0.011815830 -0.022762731 0.007153253 0.004337433 -0.010331207 0.000827976 -0.000582266 -0.005001186 0.000401793 -0.004211235 -0.004503291 -0.017371716 -0.027231178 -0.008518866 -0.025936645 0.002821415 -0.013706667 0.024384606 0.004299593 -0.015714957 -0.003800032 0.002364595 0.005985633 0.023662090 0.022751698 0.002319613 0.016466856 -0.007575537 0.011442160 -0.005093803 -0.002576521 0.005197431 -0.001646437 0.001585974 0.002209827 -0.000013362 -0.001107630 -0.001453652 0.100478143 0.030909810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2978.11756091484 -2978.11759583549 -0.000034920649 -2978.11759159732 0.000004238176 -2978.11759610845 -0.000004511134 -2978.11759622524 -0.000000116785 -2978.11759625506 -0.000000029821 -2978.11759626410 -0.000000009044 -2978.11759626678 -0.000000002675 -2978.11759626703 -0.000000000249 -2978.11759626698 0.000000000048 -2978.11759626693 0.000000000045 -2978.11759627 11 2.967594132877e+03 -1.429589609410e+04 4.720864760514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353274 IEndB= 353274 NGot= 939524096 MDV= 939298019 LenX= 939298019 LenY= 939187354 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. (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 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57.393914 57.397115 57.398729 57.401374 57.387068 57.386535 80.066149 80.066303 80.071093 105.850809 105.847569 105.839836 105.837734 135.442152 135.441965 135.436801 135.437189 135.431604 135.431720 561.948476 562.016882 562.053919 2.967594132877D+03 PT12680.300S Sat Oct 7 02:20:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H H 0.164471 0.074715 0.096524 -0.127548 -0.125318 -0.126218 -0.130874 -0.122643 -0.128484 -0.136340 -0.119529 -0.152346 -0.225955 -0.474242 -0.008240 0.045830 0.269948 0.488793 0.216341 0.479207 0.463837 -0.592369 -0.649498 -0.487874 0.410866 -0.378595 0.250202 -0.339905 -0.176679 0.252211 0.380830 0.318579 0.302685 0.287616 0.00000 -24.32832 -24.32830 -24.32190 -24.32168 -18.85243 -18.85140 -18.84385 -18.84268 -14.26118 -14.25576 -14.09783 -10.18825 -10.18040 -10.05888 -10.05443 -10.03485 -10.03088 -10.02987 -10.02983 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5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74387 1.22395 0.97555 1.00871 1.10472 0.92063 1.80266 1.79754 1.78645 0.22641 0.22744 0.22836 0.93227 0.85977 0.71847 0.87028 0.83591 0.62357 0.74385 1.22398 0.97521 1.00913 1.09573 0.92896 1.79447 1.79039 1.80220 0.22772 0.22826 0.22712 0.82030 0.76624 0.91880 0.78417 0.71593 0.92639 0.74386 1.22398 0.97517 1.00934 1.09915 0.92154 1.78757 1.80342 1.79601 0.22831 0.22689 0.22767 0.73220 0.93570 0.83941 0.65246 0.93965 0.81192 1.13103 0.86122 1.03188 0.90959 1.31720 1.33528 1.25798 0.43846 0.45820 0.41292 1.13104 0.86122 1.03257 0.91379 1.40753 1.33281 1.16465 0.48933 0.45583 0.35674 1.13105 0.86122 1.03258 0.91376 1.35922 1.14043 1.40489 0.46296 0.34670 0.49398 1.13103 0.86123 1.03123 0.91075 1.38214 1.30538 1.22315 0.48107 0.43772 0.39544 1.13104 0.86121 1.03280 0.91298 1.39969 1.27794 1.22761 0.48424 0.42121 0.39479 1.13104 0.86122 1.03241 0.91328 1.15383 1.37388 1.37725 0.34741 0.47609 0.48292 1.13280 0.85873 0.99657 0.93823 1.10433 0.93311 1.23411 0.34416 0.22969 0.37958 1.13281 0.85872 0.99827 0.93514 1.14568 1.21443 0.90961 0.36731 0.37920 0.19293 1.13277 0.85878 0.99466 0.93184 1.08292 1.02297 1.17752 0.28643 0.32560 0.35444 1.13273 0.85887 0.98440 0.94417 0.90264 1.15075 1.24215 0.19072 0.41321 0.41975 1.15906 0.83111 0.81392 0.76805 0.93532 1.15769 1.03850 0.07173 0.45488 0.23412 1.15964 0.83050 0.88804 0.67469 0.98414 0.96472 0.96331 0.27069 0.16851 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0.74223 0.74144 0.80615 0.89529 0.83864 0.06683 0.14184 0.07730 1.17434 0.81402 0.75337 0.51781 0.86519 0.88053 0.88284 -0.00599 0.12034 0.17141 1.17486 0.81374 0.81108 0.35393 0.78245 0.80072 0.70602 0.09887 0.09492 0.09213 0.45725 0.17726 0.49805 0.17239 0.50518 0.19382 0.50425 0.20256 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 Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H H 0.113465 0.021124 0.045750 -0.153753 -0.145517 -0.146769 -0.159148 -0.143511 -0.149339 -0.151319 -0.134105 -0.167941 -0.239397 -0.464393 -0.024034 0.023437 0.244805 0.542591 0.281672 0.519346 0.461244 -0.552610 -0.603820 -0.491476 0.432924 -0.317025 0.269179 -0.298035 -0.173868 0.271278 0.365489 0.329555 0.301008 0.293192 0.00000 -8.77244316e-02 7.55650098e-01 1.07082199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2230 1.9207 0.2722 1.9526 -214.4550 -196.4190 -200.4118 -13.8073 -2.5521 9.2146 -10.6931 7.3429 3.3502 -13.8073 -2.5521 9.2146 73.1466 -47.2630 -82.0500 39.3807 22.1190 -37.9682 6.0646 -48.4392 -25.9388 -5.7248 -15211.1876 -2218.6806 -3239.4647 -1072.4377 258.2034 -843.8228 319.1330 509.4133 421.1088 -2799.0782 -2810.2025 -920.7765 118.6454 168.4203 -366.1672 0 -2978.1175963 2.402E-9 5.26E-5 -7.9500625,5.4593016,2.4907608,-10.2654218,-1.8974327,6.8508401 C01 [X(C14H4Cl3F6N3O4)] -0.0877244 0.7556501 0.1070822 @ 0.000017533 0.000005724 -0.000041031 0.000004142 0.000016210 -0.000016005 -0.000001835 0.000016871 0.000000590 0.000024789 -0.000014602 0.000019535 0.000022874 -0.000016422 -0.000018843 0.000015467 0.000023789 0.000009403 -0.000031061 0.000009872 0.000034449 -0.000013996 -0.000012372 -0.000002873 -0.000002114 -0.000019773 -0.000006102 -0.000032450 -0.000026432 -0.000010728 -0.000015778 -0.000010521 -0.000005060 0.000034686 -0.000010258 -0.000015462 0.000170326 -0.000008969 0.000083115 0.000033289 0.000002984 0.000085396 0.000092362 0.000103160 -0.000044759 -0.000203630 -0.000037711 -0.000025253 -0.000050099 0.000010965 -0.000030940 -0.000106537 -0.000105125 0.000114605 -0.000001733 0.000002381 -0.000060372 0.000122967 0.000096839 -0.000013131 0.000121963 -0.000024735 0.000032529 -0.000008420 0.000056232 0.000003419 0.000004851 0.000004505 -0.000006590 -0.000026373 0.000012363 -0.000011455 -0.000071687 -0.000069800 -0.000005208 -0.000038194 -0.000075488 -0.000009243 -0.000140874 -0.000020474 -0.000026619 0.000026286 -0.000027315 -0.000047632 -0.000002210 0.000064556 0.000051722 0.000079667 0.000108795 0.000023029 -0.000018517 -0.000030280 -0.000049170 -0.000008558 -0.000013789 -0.000000547 -0.000008762 -0.000008589 0.000001027 0.000011625 -0.000002590 -0.000011796 494.5169191999998 AuxInfo=1/0/N:24,23,29,25,21,28,26,20,19,22,17,18,30,27,3,2,1,7,8,9,4,5,6,14,16,15,12,13,10,11/E:(18,19,20)(21,22,23)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,27.1,28.1,29.1,30.1/rA:34ClClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHH/rB:;;;;;;;;;;;;;s10s11;s12s13;s14;s15s17;s16s17;s14;;s1s18s21;s19s21;s20;s24;s2s20;s4s5s6s21;s3s25;s26s28;s7s8s9s25;s14;s23;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000179914 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H4Cl3F6N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 494.5169191999998 0 1 AuxInfo=1/0/N:24,23,29,25,21,28,26,20,19,22,17,18,30,27,3,2,1,7,8,9,4,5,6,14,16,15,12,13,10,11/E:(18,19,20)(21,22,23)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,27.1,28.1,29.1,30.1/rA:34ClClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHH/rB:;;;;;;;;;;;;;s10s11;s12s13;s14;s15s17;s16s17;s14;;s1s18s21;s19s21;s20;s24;s2s20;s4s5s6s21;s3s25;s26s28;s7s8s9s25;s14;s23;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9768.inp" -scrdir="/scratch/" chk=000179914-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 000179914 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 35 19 19 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000276 0.000079 0.076498 0.020419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.225223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3629.3196206030 332 772 332 123 123 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 0 494.5169191999998 AuxInfo=1/0/N:24,23,29,25,21,28,26,20,19,22,17,18,30,27,3,2,1,7,8,9,4,5,6,14,16,15,12,13,10,11/E:(18,19,20)(21,22,23)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,27.1,28.1,29.1,30.1/rA:34ClClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHH/rB:;;;;;;;;;;;;;s10s11;s12s13;s14;s15s17;s16s17;s14;;s1s18s21;s19s21;s20;s24;s2s20;s4s5s6s21;s3s25;s26s28;s7s8s9s25;s14;s23;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.494172 0.000000 8.791812 5.496250 0.000000 4.555369 7.014846 11.797018 0.000000 3.146484 6.311886 10.957884 2.263962 0.000000 3.145908 7.347141 11.405603 2.263416 2.268597 0.000000 8.483952 6.772186 4.596769 10.877424 10.758421 10.321701 0.000000 8.531289 6.844003 3.173343 11.670967 11.110509 10.913045 2.263762 0.000000 9.683421 6.796758 3.195368 12.150452 11.849479 11.789160 2.263775 2.267870 0.000000 3.835723 4.699924 5.984220 6.935675 6.397593 5.971279 4.669049 4.947654 6.082117 0.000000 3.101344 3.568086 5.698849 6.760761 5.583287 5.937982 6.160114 5.815825 6.919231 2.285647 0.000000 6.739243 5.731480 10.101099 4.574433 5.963341 5.943799 8.632662 10.012426 9.670744 6.555460 7.041531 0.000000 6.852728 4.757797 8.208526 6.177358 7.048376 6.982671 6.549164 8.030389 7.479743 5.421380 6.195145 2.274243 0.000000 5.251768 3.119495 6.062612 6.399228 6.457172 6.503770 4.930583 5.908469 5.853743 3.124844 3.786225 4.207403 2.598023 0.000000 3.012510 3.769696 6.070424 6.204372 5.426782 5.398095 5.583409 5.695157 6.679950 1.289012 1.283226 6.156170 5.263066 2.927644 0.000000 6.073034 4.773721 8.870729 4.883809 5.883944 5.846437 7.403751 8.732894 8.442407 5.397222 5.971352 1.284064 1.313701 2.931254 5.051397 0.000000 4.134590 3.321373 7.044999 5.074696 5.125110 5.149556 6.009416 6.862387 7.092753 3.022567 3.456367 3.695995 2.867676 1.375153 2.515349 2.547180 0.000000 2.772074 3.571762 7.089221 4.861225 4.389425 4.414986 6.378366 6.859495 7.516866 2.360339 2.385228 4.803922 4.290921 2.483749 1.489653 3.807395 1.437561 0.000000 4.609862 4.146097 8.379258 4.113146 4.718070 4.700594 7.161381 8.216658 8.287564 4.302403 4.704769 2.373437 2.392635 2.454366 3.798719 1.466487 1.445356 2.432110 0.000000 5.651027 2.807016 4.633949 7.550508 7.271863 7.460107 4.126288 4.726406 4.713098 2.980925 3.390186 5.579013 3.831278 1.431202 2.863139 4.314872 2.527256 3.097564 3.801455 0.000000 2.797586 5.062784 9.457660 2.413719 2.433831 2.438089 8.621001 9.284131 9.855380 4.577139 4.436313 4.117322 4.834527 4.275151 3.800942 3.749974 2.901099 2.452385 2.449908 5.292196 0.000000 1.796283 4.450413 8.334716 3.755550 3.076316 3.105167 7.699044 8.124287 8.899952 3.369426 3.069782 4.983699 5.088617 3.766315 2.487092 4.278711 2.495334 1.404048 2.814994 4.484341 1.424217 0.000000 4.086320 4.922024 9.454133 2.709458 3.520406 3.486709 8.355330 9.294364 9.557571 4.919929 5.078604 2.719163 3.633745 3.742726 4.280297 2.439729 2.491658 2.797377 1.406861 4.992999 1.399733 2.425660 0.000000 6.476997 4.106705 4.117615 8.645815 8.418642 8.353105 2.717584 3.513967 3.505645 3.094369 4.072760 6.538185 4.576105 2.451248 3.502480 5.258929 3.601273 4.071173 4.859625 1.411344 6.356505 5.469728 6.075672 0.000000 7.316327 4.630076 2.822915 9.876920 9.446591 9.496147 2.420534 2.437020 2.433264 3.909123 4.547546 7.867686 5.870122 3.755200 4.313637 6.594546 4.870400 5.156915 6.179750 2.462563 7.538476 6.530699 7.361916 1.409664 0.000000 5.798937 1.807211 4.068807 7.903171 7.312425 7.895034 5.010194 5.070507 5.051977 3.738146 3.226035 6.242268 4.703994 2.496450 3.238777 5.064587 3.266681 3.568251 4.479438 1.419146 5.681234 4.815735 5.522426 2.430477 2.824084 0.000000 3.148805 6.309493 10.819979 1.411805 1.414206 1.415719 10.056967 10.658939 11.330230 5.834979 5.533618 4.999554 6.138246 5.783025 5.055292 4.942653 4.409703 3.850951 3.818751 6.779818 1.509167 2.570837 2.509516 7.840311 8.994808 7.085760 0.000000 7.396502 4.081276 1.804595 10.115557 9.441963 9.806630 3.756043 3.082592 3.087256 4.490013 4.396593 8.330339 6.460298 4.258900 4.542896 7.087896 5.267046 5.422724 6.593319 2.830221 7.783924 6.729645 7.701588 2.432929 1.418871 2.428169 9.193092 0.000000 6.697070 2.767261 2.750942 9.215632 8.449859 9.076138 4.874421 4.404408 4.399017 4.423769 3.776173 7.620265 5.973680 3.780350 4.080586 6.437688 4.616784 4.750431 5.875882 2.460876 6.959441 5.971684 6.898630 2.817043 2.457883 1.406016 8.324447 1.407032 0.000000 8.402983 6.139714 3.188006 11.065388 10.708931 10.548024 1.414184 1.412200 1.416227 4.734178 5.722722 8.955539 6.868970 4.963630 5.423644 7.690624 6.082945 6.354442 7.354105 3.829932 8.729777 7.707443 8.546924 2.516510 1.510241 4.333898 10.175695 2.566270 3.855146 0.000000 6.113985 3.703663 6.580653 6.644523 7.007215 6.994794 5.114954 6.390537 6.009273 4.028850 4.828183 3.691822 1.720651 1.043318 3.943174 2.440641 2.015677 3.353234 2.533253 2.135988 4.755706 4.509434 3.935615 2.894619 4.201868 3.179819 6.231490 4.804823 4.405463 5.286743 0.000000 4.963697 5.734734 10.425682 2.317288 3.765522 3.705865 9.226236 10.283486 10.432818 5.974065 6.159207 2.318680 3.898233 4.600813 5.372080 2.591349 3.463768 3.889943 2.148705 5.916618 2.168464 3.426002 1.092894 6.992388 8.306427 6.446348 2.715056 8.663059 7.840200 9.474820 4.603597 0.000000 6.693303 4.966907 4.990807 8.649818 8.639371 8.296428 2.311267 3.725778 3.732340 3.132634 4.645290 6.407153 4.418504 2.652523 3.830431 5.153128 3.730011 4.285339 4.854572 2.160726 6.430465 5.634315 6.074198 1.092771 2.169268 3.418387 7.901485 3.425921 3.909593 2.708478 2.895156 6.938637 0.000000 7.090447 2.890888 2.863265 9.651998 8.711969 9.568751 5.863453 5.139102 5.133526 5.266220 4.200792 8.262625 6.757312 4.666104 4.757984 7.145222 5.368982 5.401279 6.559647 3.449967 7.472140 6.494370 7.483921 3.909406 3.447276 2.173288 8.753408 2.173179 1.092367 4.737092 5.286697 8.403580 5.001953 0.000000 C14H4Cl3F6N3O4 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 0 494.5169191999998 AuxInfo=1/0/N:24,23,29,25,21,28,26,20,19,22,17,18,30,27,3,2,1,7,8,9,4,5,6,14,16,15,12,13,10,11/E:(18,19,20)(21,22,23)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,27.1,28.1,29.1,30.1/rA:34ClClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHH/rB:;;;;;;;;;;;;;s10s11;s12s13;s14;s15s17;s16s17;s14;;s1s18s21;s19s21;s20;s24;s2s20;s4s5s6s21;s3s25;s26s28;s7s8s9s25;s14;s23;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2374847 0.0668628 0.0620967 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= 20100 NPrTT= 103924 LenC2= 15127 LenP2D= 45969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.08D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 299 300 300 300 300 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2977.38314874795 -2977.61107391817 -0.227925170226 -2977.72549440689 -0.114420488715 -2972.22675550374 5.498738903151 -2977.28053592067 -5.053780416928 -2978.00906004189 -0.728524121220 -2978.07135078004 -0.062290738151 -2978.07615883521 -0.004808055175 -2978.11418476183 -0.038025926614 -2978.11714452015 -0.002959758326 -2978.11733275860 -0.000188238453 -2978.11736180542 -0.000029046812 -2978.11764882033 -0.000287014916 -2978.11765197899 -0.000003158654 -2978.11763443881 0.000017540177 -2978.11765388271 -0.000019443900 -2978.11765554479 -0.000001662082 -2978.11765563115 -0.000000086363 -2978.11765564045 -0.000000009300 -2978.11765564119 -0.000000000740 -2978.11765564129 -0.000000000100 -2978.11765564145 -0.000000000159 -2978.11765564 22 2.967593949905e+03 -1.429589577050e+04 4.720864544345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353806 IEndB= 353806 NGot= 939524096 MDV= 939297487 LenX= 939297487 LenY= 939186822 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= 939523420 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= 650000000 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. 102 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 9.95D+02 1.38D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.01D+03 7.47D+00. 102 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 2.08D+00 1.64D-01. 102 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 6.20D-03 8.27D-03. 102 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 3.71D-06 1.55D-04. 53 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 5.28D-10 1.45D-06. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 1.26D-13 4.71D-08. 3 vectors produced by pass 7 Test12= 2.57D-14 1.00D-09 XBig12= 5.46D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 569 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.581 26.416 234.102 4.550 -8.604 157.968 687.909 65.218 541.821 48.399 -54.419 359.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6133.400S Sat Oct 7 02:46:23 2017 -100.76685 -100.75735 -100.74799 -24.33545 -24.32886 -24.32832 -24.32829 -24.32190 -24.32168 -18.85242 -18.85139 -18.84385 -18.84269 -14.26117 -14.25577 -14.09784 -10.18825 -10.18040 -10.05889 -10.05444 -10.03484 -10.03088 -10.02987 -10.02984 -10.02161 -10.00495 -9.99538 -9.99514 -9.98082 -9.97893 -9.24564 -9.23620 -9.22688 -7.07223 -7.06228 -7.05764 -7.05637 -7.05320 -7.04816 -7.04757 -7.03880 -7.03799 -1.21821 -1.21102 -1.16170 -1.15165 -1.14279 -1.13710 -1.13537 -1.13038 -1.00645 -0.99695 -0.95336 -0.89616 -0.87689 -0.84745 -0.84016 -0.81378 -0.80395 -0.79206 -0.75809 -0.74130 -0.71003 -0.68970 -0.68200 -0.66642 -0.62845 -0.62060 -0.60961 -0.59094 -0.57192 -0.56018 -0.55546 -0.54404 -0.54290 -0.53684 -0.53485 -0.53005 -0.52137 -0.51351 -0.50832 -0.49869 -0.49739 -0.49463 -0.48750 -0.48281 -0.46581 -0.45597 -0.45093 -0.43607 -0.42192 -0.41907 -0.41716 -0.41485 -0.41343 -0.40895 -0.40676 -0.39827 -0.39103 -0.38798 -0.38150 -0.38032 -0.37920 -0.37497 -0.36991 -0.36613 -0.36328 -0.35728 -0.34580 -0.33448 -0.32724 -0.32024 -0.31018 -0.30995 -0.30722 -0.30582 -0.30376 -0.29847 -0.28679 -0.28340 -0.28252 -0.27576 -0.25741 -0.18351 -0.17736 -0.12515 -0.11699 -0.10580 -0.10115 -0.08056 -0.07768 -0.04199 -0.00942 -0.00567 0.00266 0.00505 0.00813 0.02114 0.02657 0.03601 0.05179 0.07143 0.08102 0.08458 0.10171 0.10646 0.11202 0.11792 0.12173 0.12724 0.13381 0.15373 0.16764 0.17171 0.18293 0.18894 0.19230 0.20015 0.20593 0.21305 0.21766 0.22105 0.23066 0.23622 0.24324 0.25264 0.25516 0.26267 0.26708 0.27623 0.27803 0.28617 0.29019 0.30058 0.30562 0.31444 0.31678 0.32068 0.32263 0.32645 0.33694 0.33897 0.34110 0.34349 0.34611 0.35406 0.36641 0.37142 0.37460 0.38554 0.39301 0.40307 0.40676 0.41523 0.43097 0.45095 0.46984 0.47231 0.47695 0.48662 0.48966 0.49262 0.49814 0.50784 0.50831 0.52279 0.53632 0.54512 0.55330 0.57050 0.57692 0.58473 0.59272 0.60450 0.62153 0.62554 0.63845 0.64426 0.64623 0.66330 0.66476 0.68307 0.68741 0.69828 0.70048 0.70953 0.72083 0.72936 0.73655 0.73866 0.74405 0.74856 0.75430 0.76140 0.77378 0.78499 0.79745 0.81216 0.81626 0.82969 0.84646 0.85156 0.86230 0.86722 0.88708 0.89854 0.90369 0.90959 0.91845 0.93200 0.93600 0.94008 0.94879 0.95294 0.96377 0.97817 0.99410 1.01601 1.02252 1.03868 1.04778 1.05886 1.06985 1.07591 1.08381 1.09870 1.11453 1.12826 1.14740 1.15928 1.18017 1.18563 1.19484 1.22968 1.29419 1.32058 1.36187 1.37107 1.39704 1.51962 1.54671 1.61250 1.67964 1.72692 1.76137 1.77212 1.84270 1.84433 2.16900 2.17677 5.83615 5.84217 5.84951 5.85647 5.86243 5.87068 5.88111 5.89045 5.89765 8.78511 8.82301 8.86015 22.13930 22.20808 22.36388 22.36693 22.47463 22.50715 22.53020 22.53696 22.60164 22.61483 22.61882 22.64930 22.72036 22.72574 31.28473 31.31278 31.49855 41.41296 41.43703 41.48700 41.51921 52.87804 52.88562 52.90996 52.91474 53.03844 53.04448 217.68676 217.73477 217.77953 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 Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H H 0.113455 0.020978 0.045772 -0.153757 -0.145521 -0.146772 -0.159172 -0.143513 -0.149348 -0.151349 -0.134122 -0.167917 -0.239384 -0.464360 -0.024067 0.023456 0.244586 0.542628 0.281606 0.519329 0.461059 -0.552449 -0.603673 -0.491594 0.433115 -0.316899 0.269243 -0.298202 -0.173694 0.271354 0.365480 0.329556 0.301036 0.293142 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 24 25 26 27 28 29 30 Cl Cl Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C 0.113455 0.020978 0.045772 -0.153757 -0.145521 -0.146772 -0.159172 -0.143513 -0.149348 -0.151349 -0.134122 -0.167917 -0.239384 -0.098879 -0.024067 0.023456 0.244586 0.542628 0.281606 0.519329 0.461059 -0.552449 -0.274117 -0.190558 0.433115 -0.316899 0.269243 -0.298202 0.119447 0.271354 0.00000 1.61467478e-02 1.95111713e-01 7.42978937e-01 3.49580758e+02 2.64163775e+01 2.34102152e+02 4.55018205e+00 -8.60361544e+00 1.57968444e+02 -4.8284 0.0000 0.0010 0.0020 1.2030 4.5708 15.6408 19.8822 30.6119 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 15.4713 19.8754 30.5891 44.6630 47.5901 51.9421 59.0955 70.8542 80.0263 84.6282 109.9460 123.7497 129.6408 140.1608 165.4185 167.1275 182.5189 191.2590 195.5749 203.9691 246.2138 256.7862 260.7540 280.2913 286.7034 292.8049 314.1860 319.5960 351.6396 377.9607 384.7192 395.4688 417.8871 425.9736 445.0300 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