Gaussian 09 GINC-KIMIK2031 CBGUSER 000285763 EM64L-G09RevD.01 28-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 285.64039999999983 0 1 AuxInfo=1/0/N:15,14,20,12,21,18,11,9,10,17,6,19,16,5,7,8,13,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s6;s7s9;s5;s6;s3s4s7;s11;s12s14;s4;s16;s16;s1s17;s18;s19s20;s9;s10;s11;s12;s14;s15;s4;s17;s18;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28103.inp" -scrdir="/scratch/" chk=000285763.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 000285763 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 20 20 21 19 8 31 13 13 16 28 6 8 11 9 12 8 10 13 10 22 23 14 24 15 25 15 26 27 17 18 19 29 20 30 21 21 32 33 1.7324 1.3726 0.998 1.2192 1.4113 1.4266 1.0295 1.4181 1.4385 1.4284 1.431 1.432 1.3847 1.4336 1.4918 1.3691 1.0893 1.0976 1.3716 1.0921 1.3723 1.09 1.4266 1.0891 1.0909 1.4136 1.4081 1.3918 1.0873 1.3943 1.0967 1.3945 1.4001 1.0913 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 13 16 6 6 8 5 5 9 8 8 10 2 2 5 6 6 10 7 7 9 5 5 14 6 6 15 3 3 4 11 11 15 12 12 14 4 4 17 16 16 19 16 16 20 1 1 17 18 18 21 19 19 20 2 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 19 19 19 20 20 20 21 21 21 31 16 28 28 8 11 11 9 12 12 10 13 13 5 7 7 10 22 22 9 23 23 14 24 24 15 25 25 4 7 7 15 26 26 14 27 27 17 18 18 19 29 29 20 30 30 17 21 21 21 32 32 20 33 33 112.5403 125.8759 118.5954 115.4586 118.0549 119.527 122.4181 119.3639 118.8026 121.8333 117.7241 127.0386 115.1996 120.0441 117.4225 122.5331 120.6885 118.6816 120.6288 121.6315 117.1802 121.1866 120.5419 118.5562 120.9019 120.4744 118.545 120.9805 121.8111 121.6357 116.5195 120.0501 121.1 118.8499 120.6038 120.8031 118.5931 116.8321 123.0437 120.1233 118.0908 121.4598 120.4494 119.7442 120.1594 120.0964 118.3556 118.7223 122.9221 121.1068 119.4151 119.4781 118.0128 121.0137 120.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 31 31 16 16 28 28 13 13 28 28 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 10 10 13 13 8 8 13 13 8 8 10 10 6 6 22 22 5 5 24 24 6 6 25 25 11 11 26 26 4 4 18 18 4 4 17 17 16 16 29 29 16 16 30 30 1 1 17 17 18 18 32 32 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 13 13 13 13 16 16 16 16 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 7 3 7 3 7 17 18 17 18 9 12 9 12 2 7 2 7 14 24 14 24 10 22 10 22 15 25 15 25 2 5 2 5 9 23 9 23 3 4 3 4 7 23 7 23 15 26 15 26 14 27 14 27 12 27 12 27 19 29 19 29 20 30 20 30 1 21 1 21 21 32 21 32 20 33 20 33 19 33 19 33 2.8257 -177.3663 -2.0684 -179.9889 -178.8748 3.2047 -178.5329 1.8172 -1.6385 178.7116 0.3362 -179.8027 -179.6951 0.166 179.5539 -0.2439 -0.4139 179.7883 -0.1278 179.8431 179.8395 -0.1895 0.0857 179.7198 -179.7711 -0.1369 -0.1014 179.9564 179.7562 -0.186 179.9367 -0.2605 2.2879 -177.9093 0.7014 -178.8262 178.6273 -0.9002 157.3208 -24.7548 -20.3791 157.5453 -0.6203 178.8884 179.7527 -0.7386 0.0206 179.9974 -179.9496 0.0271 -0.0051 -179.9737 179.9357 -0.0329 0.0465 -179.9842 -179.9307 0.0386 -179.5876 0.4121 0.0731 -179.9272 179.586 -0.4768 -0.0528 179.8844 179.9831 -0.0419 -0.0166 179.9584 -0.0011 179.994 -179.9383 0.0568 179.9645 -0.0201 -0.0104 -179.995 0.0325 -179.983 -179.9627 0.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9878 LenP2D= 31736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00568 0.01344 0.01472 0.01540 0.01625 0.01705 0.01720 0.01805 0.01851 0.01891 0.01930 0.01957 0.01982 0.02015 0.02052 0.02060 0.02083 0.02094 0.02102 0.02119 0.02131 0.02140 0.02148 0.02176 0.02187 0.02271 0.02325 0.03547 0.04787 0.14765 0.15874 0.15979 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16027 0.16095 0.16171 0.20264 0.21932 0.22007 0.22421 0.22752 0.23110 0.23713 0.24340 0.24404 0.24652 0.24920 0.25000 0.25079 0.25437 0.28210 0.32758 0.33755 0.33965 0.34584 0.34660 0.34728 0.34818 0.34901 0.34936 0.35107 0.35121 0.36487 0.36883 0.38552 0.38931 0.39535 0.40569 0.40806 0.41095 0.41606 0.42077 0.42660 0.42977 0.44385 0.45214 0.45950 0.46159 0.47401 0.48219 0.48589 0.49856 0.49996 0.51441 0.54617 0.84326 0.90463 RFO step: Lambda=-2.87425618D-08. 1 2 0.00058803 0.00000016 0.00000012 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.45645 2.67124 1.86424 2.40581 2.63080 2.67720 1.94778 2.73628 2.72571 2.71201 2.70927 2.70756 2.66100 2.71409 2.86066 2.62383 2.06955 2.06790 2.64007 2.07774 2.63833 2.07127 2.70131 2.06900 2.06923 2.69234 2.68918 2.64977 2.06928 2.66595 2.06084 2.66048 2.67287 2.06990 2.06567 1.96204 2.23406 2.00725 2.04188 2.06467 2.07094 2.14757 2.08056 2.07634 2.12629 2.05623 2.21666 2.01030 2.08883 2.06299 2.13137 2.10296 2.07818 2.10204 2.13058 2.02378 2.12882 2.11279 2.12169 2.04870 2.11420 2.06791 2.10108 2.15421 2.09719 2.03179 2.09817 2.09446 2.09056 2.09393 2.10095 2.08831 2.03241 2.16413 2.08665 2.07987 2.10496 2.09836 2.08235 2.08032 2.12051 2.06516 2.07855 2.13948 2.12772 2.07850 2.07697 2.05030 2.11116 2.12172 -0.01661 3.12610 0.00061 -3.14114 -3.14084 0.00059 3.14023 -0.00108 -0.00151 3.14037 0.00208 -3.14019 -3.13892 0.00200 3.13933 -0.00342 -0.00289 3.13755 -0.00186 3.13821 3.14036 -0.00276 0.00048 3.14117 -3.14042 0.00027 -0.00086 3.14124 3.14004 -0.00104 -3.14064 0.00209 0.00093 -3.13953 0.00061 3.14144 -3.14096 -0.00013 3.14014 -0.00130 -0.00148 3.14026 -0.00188 3.14052 3.14062 -0.00017 0.00054 3.14120 -3.13960 0.00107 -0.00048 -3.14116 3.14059 -0.00009 0.00066 3.14135 -3.14001 0.00068 -3.14086 0.00062 0.00045 -3.14125 3.14084 -0.00109 -0.00046 3.14079 3.14108 -0.00014 -0.00040 3.14157 0.00014 -3.14131 -3.14110 0.00064 -3.14139 0.00017 -0.00018 3.14139 0.00017 -3.14139 -3.14157 0.00006 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00004 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00002 -0.00011 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 -0.00004 -0.00006 -0.00005 0.00001 -0.00008 0.00004 -0.00001 -0.00004 -0.00003 0.00001 0.00004 -0.00005 -0.00006 0.00001 0.00005 -0.00002 -0.00002 0.00003 -0.00005 -0.00002 0.00007 -0.00008 -0.00001 0.00009 0.00006 -0.00001 -0.00005 -0.00002 0.00005 -0.00002 0.00000 -0.00009 0.00009 -0.00001 0.00002 -0.00002 -0.00005 -0.00003 0.00009 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00014 0.00006 0.00007 0.00004 -0.00004 0.00000 -0.00008 -0.00009 0.00018 -0.00002 -0.00001 0.00004 -0.00008 0.00005 0.00004 0.00047 0.00032 0.00016 0.00011 0.00005 0.00000 -0.00013 -0.00015 -0.00002 -0.00004 0.00015 0.00015 0.00017 0.00017 -0.00047 -0.00032 -0.00049 -0.00034 -0.00016 -0.00038 -0.00015 -0.00036 0.00007 0.00009 0.00007 0.00009 -0.00005 -0.00002 -0.00005 -0.00002 0.00041 0.00026 0.00044 0.00030 -0.00003 0.00002 -0.00006 -0.00001 -0.00057 -0.00052 -0.00054 -0.00049 -0.00014 -0.00018 -0.00016 -0.00021 0.00003 -0.00004 0.00023 0.00016 -0.00009 -0.00006 -0.00012 -0.00009 0.00010 0.00007 0.00017 0.00014 -0.00007 -0.00011 -0.00005 -0.00009 0.00007 0.00014 0.00005 0.00013 0.00005 0.00001 0.00009 0.00005 0.00000 0.00001 -0.00008 -0.00007 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0.00000 -0.00012 0.00012 -0.00002 0.00003 -0.00002 -0.00007 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00016 0.00009 0.00007 0.00005 -0.00006 0.00001 -0.00009 -0.00010 0.00018 -0.00004 0.00000 0.00004 -0.00008 0.00004 0.00003 0.00021 0.00013 0.00014 0.00010 0.00004 0.00000 -0.00015 -0.00035 -0.00005 -0.00024 0.00022 0.00021 0.00024 0.00023 -0.00050 -0.00042 -0.00052 -0.00044 -0.00023 -0.00051 -0.00021 -0.00050 0.00008 0.00004 0.00009 0.00005 -0.00005 0.00000 -0.00006 -0.00001 0.00039 0.00031 0.00045 0.00037 0.00000 0.00003 -0.00005 -0.00002 -0.00054 -0.00050 -0.00048 -0.00045 -0.00020 -0.00023 -0.00016 -0.00019 0.00006 -0.00004 0.00033 0.00023 -0.00012 -0.00008 -0.00017 -0.00013 0.00012 0.00008 0.00022 0.00018 -0.00013 -0.00021 0.00005 -0.00002 0.00012 0.00017 -0.00008 -0.00002 -0.00005 -0.00002 0.00002 0.00006 0.00006 0.00000 0.00001 -0.00005 0.00004 0.00006 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00002 3.45659 2.67130 1.86427 2.40579 2.63078 2.67725 1.94777 2.73628 2.72573 2.71201 2.70926 2.70755 2.66096 2.71413 2.86049 2.62378 2.06955 2.06790 2.64003 2.07772 2.63830 2.07126 2.70129 2.06899 2.06923 2.69238 2.68915 2.64975 2.06922 2.66592 2.06085 2.66041 2.67293 2.06989 2.06563 1.96200 2.23402 2.00734 2.04182 2.06461 2.07095 2.14763 2.08055 2.07633 2.12631 2.05617 2.21669 2.01033 2.08875 2.06297 2.13146 2.10301 2.07817 2.10200 2.13057 2.02381 2.12881 2.11279 2.12158 2.04881 2.11418 2.06794 2.10107 2.15414 2.09720 2.03185 2.09815 2.09446 2.09057 2.09396 2.10091 2.08831 2.03240 2.16410 2.08669 2.07971 2.10506 2.09842 2.08240 2.08026 2.12052 2.06508 2.07845 2.13966 2.12768 2.07850 2.07701 2.05023 2.11120 2.12175 -0.01640 3.12623 0.00075 -3.14104 -3.14080 0.00060 3.14008 -0.00142 -0.00156 3.14013 0.00230 -3.13998 -3.13869 0.00222 3.13883 -0.00384 -0.00340 3.13712 -0.00209 3.13770 3.14014 -0.00326 0.00056 3.14122 -3.14033 0.00033 -0.00091 3.14124 3.13998 -0.00105 -3.14025 0.00240 0.00137 -3.13916 0.00061 3.14148 -3.14101 -0.00014 3.13960 -0.00180 -0.00196 3.13982 -0.00208 3.14029 3.14046 -0.00036 0.00059 3.14116 -3.13927 0.00130 -0.00061 -3.14124 3.14042 -0.00022 0.00078 3.14142 -3.13979 0.00086 -3.14099 0.00041 0.00051 -3.14127 3.14096 -0.00092 -0.00053 3.14077 3.14103 -0.00015 -0.00037 -3.14156 0.00020 -3.14130 -3.14110 0.00058 -3.14136 0.00023 -0.00018 3.14140 0.00015 -3.14143 -3.14153 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.002770 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.049662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 20 20 21 19 8 31 13 13 16 28 6 8 11 9 12 8 10 13 10 22 23 14 24 15 25 15 26 27 17 18 19 29 20 30 21 21 32 33 1.8291 1.4136 0.9865 1.2731 1.3922 1.4167 1.0307 1.448 1.4424 1.4351 1.4337 1.4328 1.4081 1.4362 1.5138 1.3885 1.0952 1.0943 1.3971 1.0995 1.3961 1.0961 1.4295 1.0949 1.095 1.4247 1.4231 1.4022 1.095 1.4108 1.0905 1.4079 1.4144 1.0953 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 13 13 16 6 6 8 5 5 9 8 8 10 2 2 5 6 6 10 7 7 9 5 5 14 6 6 15 3 3 4 11 11 15 12 12 14 4 4 17 16 16 19 16 16 20 1 1 17 18 18 21 19 19 20 2 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 19 19 19 20 20 20 21 21 21 31 16 28 28 8 11 11 9 12 12 10 13 13 5 7 7 10 22 22 9 23 23 14 24 24 15 25 25 4 7 7 15 26 26 14 27 27 17 18 18 19 29 29 20 30 30 17 21 21 21 32 32 20 33 33 112.4168 128.0023 115.0069 116.9908 118.297 118.6563 123.0466 119.207 118.9653 121.8277 117.813 127.0051 115.1819 119.681 118.2006 122.1184 120.4908 119.0711 120.4381 122.0733 115.9541 121.9725 121.0542 121.564 117.3818 121.1345 118.4823 120.3832 123.4272 120.16 116.4128 120.2161 120.0037 119.7801 119.9735 120.3754 119.6511 116.4482 123.9955 119.5562 119.1675 120.6055 120.2269 119.3101 119.1938 121.4961 118.325 119.092 122.583 121.9093 119.0893 119.0015 117.4738 120.9605 121.5657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 31 31 16 16 28 28 13 13 28 28 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 10 10 13 13 8 8 13 13 8 8 10 10 6 6 22 22 5 5 24 24 6 6 25 25 11 11 26 26 4 4 18 18 4 4 17 17 16 16 29 29 16 16 30 30 1 1 17 17 18 18 32 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 13 13 13 13 16 16 16 16 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 7 3 7 3 7 17 18 17 18 9 12 9 12 2 7 2 7 14 24 14 24 10 22 10 22 15 25 15 25 2 5 2 5 9 23 9 23 3 4 3 4 7 23 7 23 15 26 15 26 14 27 14 27 12 27 12 27 19 29 19 29 20 30 20 30 1 21 1 21 21 32 21 32 20 33 20 33 19 33 19 -0.9514 179.1121 0.0349 -179.9741 -179.957 0.0341 179.9218 -0.0616 -0.0865 179.9301 0.1191 -179.9195 -179.8469 0.1145 179.8703 -0.1958 -0.1653 179.7686 -0.1066 179.8063 179.9292 -0.158 0.0274 179.9759 -179.9329 0.0157 -0.0492 179.98 179.9111 -0.0596 -179.9453 0.1199 0.0531 -179.8817 0.0349 179.9913 -179.9637 -0.0073 179.9168 -0.0746 -0.0848 179.9238 -0.1078 179.9383 179.9443 -0.0095 0.0307 179.9775 -179.8857 0.0611 -0.0277 -179.9753 179.9425 -0.0052 0.0379 179.9859 -179.9091 0.039 -179.9582 0.0353 0.026 -179.9805 179.9569 -0.0627 -0.0261 179.9543 179.9708 -0.0078 -0.0227 -180.0014 0.0081 -179.9836 -179.9719 0.0365 -179.9885 0.0097 -0.01 179.9882 0.0099 -179.9883 -179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.64039999999983 AuxInfo=1/0/N:15,14,20,12,21,18,11,9,10,17,6,19,16,5,7,8,13,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s6;s7s9;s5;s6;s3s4s7;s11;s12s14;s4;s16;s16;s1s17;s18;s19s20;s9;s10;s11;s12;s14;s15;s4;s17;s18;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.682279 0.000000 6.878816 4.090848 0.000000 5.104376 2.693540 2.300453 0.000000 8.999554 2.435220 4.824945 4.429305 0.000000 10.052240 3.708197 5.017285 5.200500 1.418121 0.000000 7.535069 2.356234 2.370598 2.469239 2.475678 2.851371 0.000000 7.672164 1.372566 3.634478 3.003180 1.438501 2.449331 1.384670 0.000000 9.935917 4.168698 4.143013 4.884805 2.459472 1.430997 2.447125 2.796469 0.000000 8.798951 3.659116 2.784280 3.710821 2.825758 2.433556 1.433565 2.412330 1.369146 0.000000 9.451805 2.891522 6.109043 5.370698 1.428401 2.459270 3.785246 2.512508 3.764831 4.253994 0.000000 11.367941 4.887737 6.417374 6.607009 2.453266 1.432003 4.283245 3.758480 2.502014 3.748994 2.812044 0.000000 6.445843 2.915903 1.219190 1.411280 3.888375 4.337023 1.491771 2.575102 3.754087 2.470134 5.087082 5.768758 0.000000 10.793738 4.262432 7.249764 6.691120 2.431650 2.824806 4.907300 3.758900 4.255578 5.078221 1.371625 2.431364 6.300577 0.000000 11.690963 5.100347 7.380006 7.227288 2.811852 2.434561 5.106865 4.249789 3.750054 4.868101 2.424060 1.372298 6.588099 1.426553 0.000000 3.997148 3.941869 2.892748 1.426631 5.847037 6.615359 3.833015 4.415507 6.215353 4.963799 6.734164 8.027843 2.527210 8.073630 8.649536 0.000000 2.688604 4.349452 4.287417 2.419501 6.536671 7.486203 4.869987 5.147225 7.280510 6.119324 7.196924 8.848914 3.760962 8.556050 9.305714 1.413569 0.000000 4.507992 5.110106 2.782117 2.491726 6.777949 7.352873 4.502196 5.364623 6.715771 5.370946 7.805051 8.784744 3.021930 9.111371 9.549750 1.408083 2.445140 0.000000 1.732378 5.719200 5.224590 3.689731 7.918293 8.841331 6.158753 6.517805 8.561271 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97426 1.01008 1.08531 0.92712 1.79972 1.80230 1.78704 0.22724 0.22769 0.22807 0.88867 0.91422 0.72937 0.88084 0.96861 0.61520 1.13222 0.85953 0.93954 0.89635 1.17944 1.25704 1.04599 0.42745 0.47031 0.25950 1.13241 0.85927 0.96728 0.84548 1.28184 1.03532 1.10516 0.39305 0.37698 0.23973 1.15916 0.83107 0.82161 0.77649 0.96817 1.14770 0.99709 0.14796 0.47208 0.17665 1.17424 0.81381 0.74702 0.43698 0.90162 0.83345 0.91300 -0.07941 0.15394 -0.10563 1.17434 0.81379 0.75842 0.43406 0.92458 0.79203 0.90086 -0.11995 0.10122 -0.21745 1.17423 0.81384 0.74553 0.48047 0.90155 0.84252 0.90625 -0.03082 0.18683 -0.10164 1.17437 0.81369 0.76942 0.33452 0.92103 0.81079 0.82613 0.04539 0.16733 0.04492 1.17431 0.81398 0.74788 0.55071 0.93191 0.80948 0.90279 0.17436 0.23764 0.13541 1.17437 0.81395 0.75263 0.56607 0.93987 0.76927 0.90887 0.06456 0.19861 0.16648 1.17432 0.81402 0.74875 0.51819 0.93224 0.80927 0.89738 0.07653 0.24207 0.11469 1.17436 0.81397 0.75467 0.54020 0.91475 0.78963 0.92256 0.08843 0.23280 0.19172 1.17444 0.81390 0.78709 0.23793 0.91159 0.76355 0.85038 0.07833 0.16408 0.08083 1.17437 0.81410 0.75375 0.53457 0.92535 0.78762 0.91047 0.04865 0.19748 0.13483 1.17438 0.81412 0.75524 0.52605 0.94387 0.78310 0.89452 0.15287 0.19299 -0.00328 1.17440 0.81407 0.76859 0.29209 0.81937 0.79969 0.95581 -0.11757 0.19289 -0.22463 1.17427 0.81405 0.74342 0.54180 0.91102 0.81894 0.92621 0.10997 0.24680 0.17518 1.17431 0.81408 0.75085 0.54427 0.92007 0.77414 0.94942 0.01646 0.23070 0.17805 1.17439 0.81395 0.75645 0.58916 0.93280 0.83891 0.82357 -0.02870 0.24522 -0.06193 1.17439 0.81408 0.75651 0.52305 0.93139 0.75199 0.93428 0.01141 0.23884 0.06296 1.17433 0.81410 0.75078 0.50927 0.94121 0.79447 0.90355 0.16620 0.23378 -0.02903 0.51768 0.23683 0.50843 0.21454 0.52408 0.30464 0.51764 0.23123 0.51790 0.24322 0.51740 0.24563 0.48240 0.15911 0.51536 0.23104 0.50176 0.18497 0.47296 0.15849 0.51723 0.24968 0.51492 0.22919 -5.3529 0.3630 2.2568 5.8205 -113.3178 -131.9549 -123.5448 -1.4715 -10.4162 -5.1376 9.6213 -9.0157 -0.6056 -1.4715 -10.4162 -5.1376 -231.2738 17.4692 -51.5108 -43.9372 19.7835 -68.5932 -87.4025 9.6070 -25.4968 28.0201 -10272.0105 -412.9295 -1854.9668 438.5223 -1013.5274 671.7714 211.5145 -675.1053 166.2074 -2044.5750 -2166.9142 -374.3209 32.2275 -190.4940 216.1150 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 0 285.64039999999983 AuxInfo=1/0/N:15,14,20,12,21,18,11,9,10,17,6,19,16,5,7,8,13,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s6;s7s9;s5;s6;s3s4s7;s11;s12s14;s4;s16;s16;s1s17;s18;s19s20;s9;s10;s11;s12;s14;s15;s4;s17;s18;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.495402 0.000000 7.076401 4.255470 0.000000 5.191073 2.655083 2.347681 0.000000 8.932422 2.469375 4.910885 4.424553 0.000000 10.087762 3.777165 5.072742 5.235269 1.447979 0.000000 7.592808 2.421210 2.418447 2.470753 2.494603 2.878632 0.000000 7.613357 1.413560 3.735985 2.983125 1.442381 2.481374 1.408139 0.000000 10.056967 4.244795 4.159070 4.935320 2.485572 1.433683 2.471531 2.831381 0.000000 8.929725 3.724598 2.771682 3.743742 2.845559 2.450183 1.436237 2.435755 1.388473 0.000000 9.316460 2.925053 6.226296 5.373657 1.435132 2.479782 3.818568 2.529369 3.787558 4.280160 0.000000 11.387768 4.950640 6.470681 6.643658 2.481714 1.432779 4.311273 3.788459 2.504971 3.768354 2.830076 0.000000 6.536171 2.987489 1.273101 1.392162 3.928316 4.385994 1.513794 2.615421 3.797838 2.490890 5.144037 5.818504 0.000000 10.690226 4.321790 7.375286 6.725583 2.465749 2.851147 4.960272 3.800760 4.284702 5.119806 1.397064 2.446784 6.378341 0.000000 11.660418 5.171970 7.482220 7.277479 2.856782 2.463866 5.161756 4.298513 3.780954 4.914047 2.450567 1.396142 6.666117 1.429473 0.000000 4.115080 3.876013 2.966231 1.416712 5.829706 6.646057 3.839546 4.387357 6.273106 5.008909 6.714868 8.058374 2.524646 8.086521 8.685562 0.000000 2.783069 4.171173 4.367738 2.415551 6.458846 7.482067 4.854130 5.058812 7.325614 6.159209 7.095621 8.841530 3.753420 8.492618 9.284415 1.424726 0.000000 4.639123 5.144875 2.891482 2.507314 6.837958 7.447491 4.568871 5.417031 6.827023 5.465812 7.868276 8.880050 3.070642 9.203182 9.658292 1.423053 2.460716 0.000000 1.829077 5.564593 5.341436 3.703629 7.859607 8.861285 6.172937 6.454290 8.638861 7.418888 8.486309 10.231567 4.951480 9.883278 10.686603 2.437883 1.402199 2.810101 0.000000 4.103874 6.321301 4.254598 3.771787 8.176590 8.841547 5.964695 6.741928 8.237677 6.874663 9.138008 10.273031 4.475689 10.496712 11.015287 2.445590 2.816473 1.410762 2.412479 0.000000 2.798519 6.528548 5.337288 4.269854 8.654353 9.501188 6.678747 7.215569 9.077374 7.765029 9.441052 10.913285 5.282595 10.831642 11.510312 2.855312 2.464641 2.469879 1.407868 1.414424 0.000000 11.050045 5.339908 4.780846 5.883197 3.474877 2.186465 3.463098 3.926531 1.095157 2.160535 4.662957 2.733819 4.651102 4.920022 4.124631 7.168845 8.293967 7.585408 9.572873 8.987119 9.918480 0.000000 9.114446 4.571507 2.328588 3.972930 3.938874 3.456384 2.153116 3.403854 2.175864 1.094285 5.373801 4.676078 2.588207 6.195965 5.904779 5.043500 6.334709 5.208625 7.480459 6.582527 7.626402 2.522775 0.000000 8.672965 2.637641 6.522234 5.275358 2.218201 3.491433 4.212560 2.810440 4.697058 4.963031 1.099494 3.928629 5.334732 2.138597 3.430252 6.510571 6.672948 7.776645 8.027303 8.956132 9.096349 5.644888 6.034546 0.000000 12.267656 5.912233 6.876656 7.367439 3.468740 2.179920 4.938535 4.658436 2.723492 4.105674 3.926128 1.096069 6.399204 3.445229 2.167612 8.765738 9.652237 9.466435 11.024425 10.874189 11.614133 2.493131 4.836103 5.024675 0.000000 11.116401 4.975280 8.353464 7.515351 3.456943 3.945992 5.935638 4.689334 5.379567 6.189770 2.163399 3.434723 7.300698 1.094868 2.190160 8.829739 9.097543 10.017546 10.464157 11.265919 11.496946 5.997594 7.272247 2.450398 4.345929 0.000000 12.717876 6.241902 8.520125 8.372081 3.951717 3.457340 6.231404 5.393504 4.668885 5.889932 3.436917 2.166632 7.740728 2.188863 1.094991 9.780513 10.370475 10.745918 11.772460 12.106679 12.604768 4.829216 6.833684 4.319726 2.504210 2.514976 0.000000 5.146209 1.780835 3.222310 1.030719 3.918546 4.958641 2.536559 2.515324 4.948966 3.956519 4.657929 6.301471 2.052720 6.044847 6.756891 2.096402 2.544253 3.403834 3.942511 4.541986 4.788521 5.983507 4.436033 4.414184 7.136340 6.747683 7.847328 0.000000 2.898376 3.608181 4.886044 2.633464 6.034411 7.202043 4.830411 4.722775 7.257278 6.228684 6.474810 8.490398 4.022887 7.863249 8.779842 2.194873 1.095015 3.458143 2.170523 3.911398 3.449656 8.287859 6.585891 5.923465 9.380826 8.372275 9.846234 2.308322 0.000000 5.729570 5.371699 2.177415 2.756108 6.709796 7.113569 4.282352 5.356256 6.312441 4.924808 7.877210 8.537244 2.785617 9.148378 9.444063 2.174467 3.444669 1.090547 3.900599 2.187943 3.461511 6.957990 4.484239 7.937552 9.015189 10.040530 10.512174 3.771376 4.355721 0.000000 6.879742 0.986514 5.233470 3.592130 2.527181 3.963412 3.265411 2.008712 4.719717 4.442536 2.454344 4.923439 3.969178 3.811731 4.872580 4.724949 4.816233 6.047772 6.170989 7.162890 7.246292 5.799939 5.377355 1.857475 5.964496 4.296097 5.888122 2.645250 4.081308 6.332526 0.000000 4.966670 7.281010 4.690591 4.665992 8.995053 9.543528 6.672987 7.580025 8.812206 7.427266 10.033695 10.975003 5.159765 11.369143 11.801507 3.435208 3.911815 2.166230 3.406641 1.095342 2.168559 9.471046 6.989358 9.918110 11.501103 12.180707 12.884949 5.515152 5.006735 2.513180 8.155981 0.000000 2.934928 7.580923 6.354364 5.362554 9.739480 10.594292 7.769390 8.302357 10.159671 8.838443 10.500884 12.006138 6.362485 11.894359 12.594310 3.948391 3.452104 3.463821 2.181831 2.194124 1.093105 10.987203 8.663269 10.121814 12.705867 12.537424 13.688309 5.858584 4.346126 4.371862 8.266278 2.517836 0.000000 0.6961840 0.1140204 0.0979744 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9860 LenP2D= 31551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.23D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1318.72091841679 -1318.65013109891 0.070787317881 -1318.91057355324 -0.260442454328 -1319.00629641023 -0.095722856992 -1319.08502014575 -0.078723735523 -1319.08898194344 -0.003961797689 -1319.08985013785 -0.000868194409 -1319.09002807334 -0.000177935496 -1319.09003761717 -0.000009543822 -1319.08995117780 0.000086439365 -1319.08995052844 0.000000649364 -1319.08995156453 -0.000001036096 -1319.08995169187 -0.000000127337 -1319.08995170879 -0.000000016918 -1319.08995171001 -0.000000001218 -1319.08995171008 -0.000000000078 -1319.08995171013 -0.000000000048 -1319.08995171014 -0.000000000005 -1319.08995171 18 1.314528153906e+03 -6.263290823622e+03 2.045384952933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10600592e+00 1.42819431e-01 8.87884167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 7 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 0.018971139 -0.003227196 0.039979152 0.007019358 -0.012549379 0.031035844 0.021898753 -0.001160321 -0.068366120 0.003907884 0.000079232 0.000569113 0.007805455 -0.004331372 0.005590560 -0.008043287 0.006672604 -0.012163233 -0.002020349 0.006379844 -0.013818399 -0.011339337 0.004163017 -0.001532708 -0.015511521 0.002957172 -0.001191158 0.015531193 -0.000642289 -0.005748569 0.019340234 -0.002295976 -0.002834742 0.010327138 0.003683814 -0.013077546 -0.011299678 -0.000037231 0.070248673 -0.017062255 0.001246733 0.004075946 -0.012913729 -0.003122811 0.012937061 -0.018847967 0.003271786 0.001857762 -0.003227821 0.000584914 -0.005164854 -0.004992277 0.000912996 -0.018740902 -0.009474851 0.001537173 -0.016887680 0.006943289 -0.001099839 -0.004131864 0.007983614 -0.001088537 -0.004999764 -0.001805758 0.001882134 -0.003103131 -0.000391594 -0.001309049 0.002290515 -0.003601103 -0.002246419 0.007095184 -0.001905171 0.001632576 -0.003044016 -0.001210377 -0.001301181 0.003632649 -0.002953841 0.000772179 -0.000519487 -0.003388083 -0.002480594 -0.006543607 -0.003067214 0.000427406 0.004032120 0.001151982 -0.000124380 0.005993355 0.006669363 0.001556472 -0.006866974 0.001380758 -0.000173854 -0.002101032 0.004126055 -0.000569624 0.001497852 0.070248673 0.013361887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1319.10662400926 -1319.10665203376 -0.000028024495 -1319.10663431751 0.000017716243 -1319.10662986245 0.000004455063 -1319.10663498074 -0.000005118290 -1319.10663497909 0.000000001649 -1319.10663508858 -0.000000109490 -1319.10663509218 -0.000000003605 -1319.10663509236 -0.000000000181 -1319.10663509245 -0.000000000086 -1319.10663509245 0.000000000000 -1319.10663509 11 1.313568702812e+03 -6.230172007037e+03 2.029331929985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699163 -18.833587 -18.738326 -14.037567 -10.012306 -10.000734 -9.966302 -9.962398 -9.946533 -9.940351 -9.939394 -9.936821 -9.932043 -9.929116 -9.927635 -9.919265 -9.918426 -9.917559 -9.914121 -9.913530 -9.902455 -9.178210 -7.003920 -6.990241 -6.989969 -1.009408 -0.952037 -0.863870 -0.817143 -0.803053 -0.771653 -0.753124 -0.722512 -0.707162 -0.687488 -0.675769 -0.665224 -0.611507 -0.595660 -0.575270 -0.565715 -0.562976 -0.529280 -0.514149 -0.498629 -0.480364 -0.472630 -0.453952 -0.447961 -0.422847 -0.419642 -0.410696 -0.407778 -0.404380 -0.395074 -0.383245 -0.378812 -0.377883 -0.369693 -0.352330 -0.349831 -0.347896 -0.343685 -0.333847 -0.320697 -0.316787 -0.314752 -0.306716 -0.291812 -0.266782 -0.266137 -0.262485 -0.241170 -0.221616 -0.210571 -0.209235 -0.198326 -0.098106 -0.075557 -0.044782 -0.041332 -0.025712 -0.013848 -0.005295 -0.001622 0.053216 0.077747 0.092400 0.098827 0.102992 0.104180 0.113263 0.117846 0.122357 0.131340 0.137972 0.151059 0.151944 0.156831 0.169103 0.180772 0.184530 0.186494 0.200390 0.208508 0.211103 0.220870 0.228347 0.238076 0.242910 0.249344 0.257672 0.259900 0.270339 0.278179 0.278423 0.285626 0.293105 0.294296 0.305550 0.314440 0.327256 0.328114 0.334782 0.337630 0.338685 0.345366 0.346736 0.348245 0.357991 0.362603 0.364631 0.365343 0.369668 0.374524 0.384046 0.386718 0.389986 0.394675 0.403381 0.405101 0.408124 0.412081 0.415172 0.421317 0.424313 0.436608 0.457453 0.458076 0.468011 0.468213 0.480798 0.497445 0.506579 0.509667 0.518693 0.537787 0.539800 0.551154 0.568867 0.588265 0.602936 0.603951 0.611827 0.619730 0.621529 0.630147 0.646367 0.652023 0.684908 0.691164 0.696655 0.707809 0.714413 0.720778 0.740715 0.774892 0.784926 0.793847 0.806287 0.828943 0.842383 0.881646 0.890530 0.901291 0.917835 0.927845 0.939251 0.939667 0.965390 0.973130 0.981049 0.984093 1.013876 1.027440 1.042225 1.053311 1.089263 1.103736 1.123207 1.152125 1.164969 1.173297 1.189074 1.206488 1.210069 1.234676 1.295252 1.296582 1.327797 1.349432 1.422871 1.437970 1.466248 1.482069 1.692832 1.741418 5.878474 5.911081 5.913772 8.814718 22.230117 22.301206 22.450974 22.524763 22.527610 22.547843 22.562079 22.566834 22.610992 22.637326 22.661798 22.675372 22.679382 22.729281 22.749780 22.767430 22.776902 31.527332 41.482742 41.567902 217.716857 137.016892 29.116873 29.117328 22.043518 15.956856 15.955259 15.956485 15.957068 15.953059 15.953624 15.954715 15.953094 15.955641 15.955536 15.954351 15.953632 15.953683 15.953863 15.955603 15.955176 15.954423 21.398051 20.479101 20.497496 20.497439 2.570465 2.439325 2.102811 1.533728 2.005935 1.589292 2.204703 1.681418 1.660263 1.670257 1.722036 1.993614 1.688273 1.600105 1.639765 1.535821 1.518445 1.424493 1.742559 1.471359 1.420245 1.475752 1.387466 1.364155 1.554059 1.429270 1.323464 1.452455 1.217575 1.419518 1.615944 1.262527 1.486845 2.140372 1.509756 1.837246 1.175944 1.456502 1.490002 1.539954 1.599831 1.793905 1.322109 1.553442 1.482215 2.390402 1.466471 1.345229 1.610837 2.409294 1.493041 1.565089 1.613697 1.491686 1.479106 1.601816 1.593849 2.633683 1.656726 1.780817 1.883656 1.619358 1.414314 1.792036 1.448892 1.477444 1.211263 1.374602 1.925693 1.471070 1.249410 1.366191 1.574784 1.475873 1.847389 2.133184 1.698247 1.547263 1.054111 1.136503 1.174559 1.502693 1.199207 1.254730 1.323491 1.971688 1.504606 1.270012 1.516151 1.467575 1.300502 1.397730 1.595394 1.589008 1.324151 1.679805 1.392527 1.811916 2.039193 1.453421 1.990997 1.602168 1.399204 1.847883 1.470400 1.713579 2.134005 1.454276 2.321854 1.864625 1.896067 1.562178 2.196491 1.506650 1.857493 2.168010 2.067647 1.510887 1.510553 2.507467 2.096506 2.137647 2.473591 1.933113 1.922216 1.660490 1.514038 2.362111 2.506765 1.555237 2.481072 2.602097 1.730075 2.484788 2.349845 2.027293 2.651960 2.110641 2.505516 2.806254 2.821805 2.692073 2.514127 2.954985 2.646252 3.085541 2.696045 2.709682 2.620354 2.482211 2.382701 2.666249 2.522244 2.644569 2.369759 2.393551 2.914784 2.887582 2.694453 2.677879 2.850111 2.893866 2.907070 2.868756 2.967610 2.878990 2.912601 2.924560 2.984200 2.956732 2.951237 2.914849 2.943589 3.227229 2.762107 2.837194 2.889992 3.034819 2.761376 3.141369 2.841972 2.839935 2.754599 2.793046 2.982681 2.964382 2.943259 2.965210 3.949381 2.985223 5.049255 5.096276 16.519554 16.524190 16.572517 34.861504 57.411779 57.409090 57.407593 57.406068 57.405849 57.399146 57.408750 57.407842 57.405124 57.393520 57.402026 57.397940 57.398050 57.398770 57.389922 57.382227 57.379732 80.071358 105.845111 105.843885 561.924379 1.313568702812D+03 PT3879.700S 2018-03-28T16:05:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O N 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 -0.033589 -0.467378 -0.236524 -0.497975 0.210981 0.438103 0.081249 0.092419 -0.478463 -0.354688 -0.327463 -0.423063 0.137879 -0.281192 -0.233850 0.525283 -0.461664 -0.352359 -0.083826 -0.198910 -0.258660 0.245491 0.277035 0.171281 0.251138 0.238877 0.236970 0.358494 0.253605 0.313271 0.368545 0.233090 0.255893 0.00000 -10.00073 -9.96630 -9.96240 -9.94653 -9.94035 -9.93939 -9.93682 -9.93204 -9.92912 -9.92764 -9.91927 -9.91843 -9.91756 -9.91412 -9.91353 -9.90246 -9.17821 -7.00392 -6.99024 -6.98997 -1.00941 -0.95204 -0.86387 -0.81714 -0.80305 -0.77165 -0.75312 -0.72251 -0.70716 -0.68749 -0.67577 -0.66522 -0.61151 -0.59566 -0.57527 -0.56571 -0.56298 -0.52928 -0.51415 -0.49863 -0.48036 -0.47263 -0.45395 -0.44796 -0.42285 -0.41964 -0.41070 -0.40778 -0.40438 -0.39507 -0.38325 -0.37881 -0.37788 -0.36969 -0.35233 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0.88165 0.89053 0.90129 0.91783 0.92784 0.93925 0.93967 0.96539 0.97313 0.98105 0.98409 1.01388 1.02744 1.04223 1.05331 1.08926 1.10374 1.12321 1.15212 1.16497 1.17330 1.18907 1.20649 1.21007 1.23468 1.29525 1.29658 1.32780 1.34943 1.42287 1.43797 1.46625 1.48207 1.69283 1.74142 5.87847 5.91108 5.91377 8.81472 22.23012 22.30121 22.45097 22.52476 22.52761 22.54784 22.56208 22.56683 22.61099 22.63733 22.66180 22.67537 22.67938 22.72928 22.74978 22.76743 22.77690 31.52733 41.48274 41.56790 217.71686 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69916 -18.83359 -18.73833 -14.03757 -10.01231 -10.00073 -9.96630 -9.96240 -9.94653 -9.94035 -9.93939 -9.93682 -9.93204 -9.92912 -9.92764 -9.91927 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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 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 32 H 1S 2S 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|32 H 1S|2S|33 H 1S|2S 0.74383 1.22403 0.97456 1.01041 1.08661 0.93048 1.80053 1.80107 1.78600 0.22752 0.22802 0.22868 0.89451 0.89565 0.70928 0.92414 0.95754 0.65373 1.13223 0.85957 0.93600 0.90468 1.16904 1.29771 1.00876 0.44558 0.51840 0.24240 1.13250 0.85920 0.97051 0.86511 1.27535 1.04327 1.06195 0.41746 0.39070 0.26252 1.15913 0.83106 0.82218 0.77082 0.97736 1.12871 1.02015 0.14600 0.44705 0.19055 1.17428 0.81384 0.74639 0.45517 0.89628 0.81701 0.91486 -0.11669 0.19809 -0.15045 1.17437 0.81382 0.75784 0.44784 0.92218 0.77411 0.90579 -0.14186 0.16211 -0.25120 1.17429 0.81386 0.74520 0.50814 0.89513 0.82294 0.90508 -0.03593 0.22689 -0.13979 1.17443 0.81372 0.76500 0.38716 0.90134 0.81536 0.80852 0.01569 0.19060 0.02769 1.17434 0.81400 0.74745 0.57003 0.93015 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-77.4509 -101.3518 14.8221 -25.1572 24.1753 -10045.9966 -494.4152 -1962.5473 684.1410 -998.9998 829.9721 317.2107 -676.4977 283.0531 -2110.4090 -2174.6253 -429.9207 93.5010 -196.1839 272.6856 0 -1319.1066351 4.121E-9 1.927E-5 9.0229278,-8.6954488,-0.327479,-0.0050645,-7.922926,-1.3086939 C01[X(C17H12Cl1N1O2)] -2.2069057 0.0367309 0.8686271 @ 0.000008008 -0.000003115 0.000020488 0.000011491 0.000010163 0.000012645 -0.000002035 -0.000015220 0.000035307 -0.000025665 -0.000007816 -0.000011989 -0.000005998 -0.000005198 0.000020990 0.000000402 -0.000001337 -0.000001949 0.000059296 -0.000013484 0.000020381 -0.000005339 0.000012353 -0.000053280 0.000029550 -0.000006432 0.000005580 -0.000034011 0.000010460 -0.000010627 -0.000034196 0.000007619 0.000014554 -0.000007403 0.000002757 0.000001986 -0.000032402 0.000012008 -0.000025104 0.000009855 0.000004090 -0.000003236 0.000012499 -0.000001360 -0.000005934 0.000034433 0.000018608 -0.000020991 -0.000019714 -0.000017281 0.000058750 0.000006565 -0.000015551 0.000016629 -0.000014733 0.000021161 -0.000083574 -0.000017831 0.000009431 -0.000023448 0.000020261 -0.000016326 0.000054025 0.000001629 -0.000000291 -0.000000972 -0.000000672 -0.000004291 -0.000003433 0.000009151 -0.000004707 -0.000012704 -0.000000777 -0.000003553 0.000001934 0.000001151 0.000003238 -0.000002664 0.000001836 0.000005149 -0.000001107 0.000011150 0.000000224 0.000002160 0.000010486 0.000004932 -0.000009371 -0.000005198 0.000000733 -0.000001974 -0.000008454 -0.000002931 0.000008102 -0.000003611 -0.000003625 0.000000005 -0.000009725 -0.000000409 -0.000001182 285.64039999999983 AuxInfo=1/0/N:15,14,20,12,21,18,11,9,10,17,6,19,16,5,7,8,13,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s6;s7s9;s5;s6;s3s4s7;s11;s12s14;s4;s16;s16;s1s17;s18;s19s20;s9;s10;s11;s12;s14;s15;s4;s17;s18;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000285763 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:15,14,20,12,21,18,11,9,10,17,6,19,16,5,7,8,13,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s6;s7s9;s5;s6;s3s4s7;s11;s12s14;s4;s16;s16;s1s17;s18;s19s20;s9;s10;s11;s12;s14;s15;s4;s17;s18;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28856.inp" -scrdir="/scratch/" chk=000285763-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 000285763 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000041 0.027800 0.005103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.140806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.1647199065 242 564 242 77 77 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 33 33 33 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 0 285.64039999999983 AuxInfo=1/0/N:15,14,20,12,21,18,11,9,10,17,6,19,16,5,7,8,13,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s6;s7s9;s5;s6;s3s4s7;s11;s12s14;s4;s16;s16;s1s17;s18;s19s20;s9;s10;s11;s12;s14;s15;s4;s17;s18;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.495402 0.000000 7.076401 4.255470 0.000000 5.191073 2.655083 2.347681 0.000000 8.932422 2.469376 4.910884 4.424553 0.000000 10.087762 3.777165 5.072741 5.235269 1.447978 0.000000 7.592808 2.421210 2.418447 2.470753 2.494603 2.878632 0.000000 7.613357 1.413561 3.735985 2.983125 1.442381 2.481374 1.408138 0.000000 10.056967 4.244795 4.159070 4.935320 2.485572 1.433682 2.471531 2.831381 0.000000 8.929725 3.724598 2.771682 3.743742 2.845560 2.450183 1.436237 2.435756 1.388473 0.000000 9.316460 2.925053 6.226296 5.373657 1.435133 2.479782 3.818569 2.529370 3.787557 4.280160 0.000000 11.387768 4.950640 6.470681 6.643659 2.481714 1.432779 4.311274 3.788459 2.504971 3.768355 2.830076 0.000000 6.536171 2.987490 1.273101 1.392162 3.928317 4.385994 1.513794 2.615421 3.797838 2.490890 5.144038 5.818505 0.000000 10.690226 4.321790 7.375286 6.725583 2.465749 2.851147 4.960272 3.800761 4.284702 5.119807 1.397064 2.446785 6.378342 0.000000 11.660417 5.171970 7.482220 7.277480 2.856781 2.463866 5.161756 4.298513 3.780953 4.914047 2.450566 1.396142 6.666118 1.429473 0.000000 4.115079 3.876013 2.966231 1.416712 5.829707 6.646057 3.839546 4.387357 6.273106 5.008909 6.714868 8.058375 2.524646 8.086522 8.685562 0.000000 2.783068 4.171173 4.367738 2.415550 6.458846 7.482067 4.854129 5.058812 7.325614 6.159210 7.095622 8.841530 3.753420 8.492619 9.284415 1.424726 0.000000 4.639124 5.144875 2.891482 2.507313 6.837958 7.447490 4.568870 5.417031 6.827023 5.465812 7.868276 8.880050 3.070642 9.203182 9.658291 1.423053 2.460717 0.000000 1.829076 5.564594 5.341437 3.703629 7.859607 8.861285 6.172937 6.454291 8.638861 7.418889 8.486309 10.231568 4.951480 9.883279 10.686603 2.437883 1.402200 2.810102 0.000000 4.103874 6.321301 4.254598 3.771786 8.176590 8.841546 5.964694 6.741927 8.237677 6.874663 9.138009 10.273032 4.475689 10.496712 11.015287 2.445589 2.816473 1.410762 2.412479 0.000000 2.798519 6.528548 5.337287 4.269854 8.654353 9.501187 6.678746 7.215569 9.077374 7.765029 9.441053 10.913285 5.282594 10.831642 11.510312 2.855312 2.464642 2.469879 1.407868 1.414424 0.000000 11.050045 5.339908 4.780845 5.883197 3.474877 2.186464 3.463098 3.926531 1.095157 2.160535 4.662957 2.733819 4.651102 4.920022 4.124631 7.168846 8.293967 7.585408 9.572874 8.987119 9.918479 0.000000 9.114445 4.571507 2.328587 3.972930 3.938874 3.456383 2.153116 3.403854 2.175865 1.094285 5.373802 4.676078 2.588207 6.195965 5.904779 5.043499 6.334708 5.208625 7.480459 6.582527 7.626402 2.522775 0.000000 8.672964 2.637640 6.522234 5.275359 2.218201 3.491433 4.212560 2.810440 4.697058 4.963032 1.099494 3.928629 5.334733 2.138597 3.430252 6.510572 6.672948 7.776645 8.027303 8.956132 9.096349 5.644888 6.034546 0.000000 12.267656 5.912234 6.876655 7.367439 3.468740 2.179921 4.938536 4.658436 2.723492 4.105674 3.926129 1.096069 6.399204 3.445229 2.167612 8.765739 9.652237 9.466435 11.024426 10.874188 11.614133 2.493131 4.836103 5.024675 0.000000 11.116400 4.975280 8.353463 7.515351 3.456944 3.945992 5.935638 4.689334 5.379567 6.189771 2.163399 3.434723 7.300699 1.094868 2.190160 8.829739 9.097542 10.017546 10.464157 11.265919 11.496946 5.997595 7.272247 2.450397 4.345930 0.000000 12.717876 6.241902 8.520125 8.372082 3.951717 3.457341 6.231405 5.393505 4.668884 5.889933 3.436917 2.166632 7.740729 2.188863 1.094992 9.780514 10.370476 10.745918 11.772461 12.106679 12.604769 4.829217 6.833685 4.319727 2.504210 2.514976 0.000000 5.146209 1.780836 3.222310 1.030719 3.918547 4.958641 2.536559 2.515324 4.948966 3.956519 4.657929 6.301471 2.052720 6.044848 6.756891 2.096401 2.544252 3.403834 3.942512 4.541985 4.788521 5.983507 4.436032 4.414184 7.136340 6.747683 7.847328 0.000000 2.898375 3.608181 4.886044 2.633464 6.034411 7.202043 4.830411 4.722776 7.257278 6.228684 6.474810 8.490399 4.022887 7.863249 8.779842 2.194873 1.095014 3.458144 2.170523 3.911398 3.449656 8.287860 6.585891 5.923465 9.380826 8.372275 9.846235 2.308322 0.000000 5.729571 5.371700 2.177415 2.756108 6.709797 7.113569 4.282353 5.356256 6.312441 4.924808 7.877211 8.537245 2.785617 9.148379 9.444063 2.174467 3.444670 1.090547 3.900600 2.187943 3.461511 6.957990 4.484239 7.937553 9.015189 10.040530 10.512175 3.771377 4.355722 0.000000 6.879741 0.986513 5.233469 3.592130 2.527181 3.963411 3.265410 2.008712 4.719717 4.442536 2.454344 4.923440 3.969178 3.811732 4.872580 4.724948 4.816232 6.047771 6.170989 7.162889 7.246292 5.799939 5.377355 1.857476 5.964496 4.296097 5.888123 2.645249 4.081308 6.332526 0.000000 4.966670 7.281010 4.690591 4.665991 8.995053 9.543527 6.672986 7.580024 8.812206 7.427266 10.033695 10.975003 5.159765 11.369143 11.801506 3.435207 3.911815 2.166230 3.406641 1.095342 2.168558 9.471045 6.989358 9.918109 11.501103 12.180707 12.884949 5.515152 5.006735 2.513180 8.155980 0.000000 2.934928 7.580923 6.354363 5.362553 9.739480 10.594291 7.769390 8.302357 10.159671 8.838443 10.500884 12.006138 6.362484 11.894360 12.594310 3.948391 3.452104 3.463821 2.181831 2.194124 1.093105 10.987202 8.663269 10.121813 12.705867 12.537424 13.688309 5.858583 4.346126 4.371862 8.266278 2.517835 0.000000 C17H12ClNO2 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 0 285.64039999999983 AuxInfo=1/0/N:15,14,20,12,21,18,11,9,10,17,6,19,16,5,7,8,13,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s6;s7s9;s5;s6;s3s4s7;s11;s12s14;s4;s16;s16;s1s17;s18;s19s20;s9;s10;s11;s12;s14;s15;s4;s17;s18;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6961839 0.1140204 0.0979744 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= 11935 NPrTT= 61202 LenC2= 9860 LenP2D= 31551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.23D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1318.75280190214 -1318.57157138105 0.181230521089 -1318.90856739734 -0.336996016285 -1318.96874111662 -0.060173719282 -1319.09429480818 -0.125553691556 -1319.10451156408 -0.010216755903 -1319.10613285632 -0.001621292236 -1319.10648371379 -0.000350857471 -1319.10651624483 -0.000032531043 -1319.10651937379 -0.000003128959 -1319.10656597385 -0.000046600057 -1319.10656605983 -0.000000085980 -1319.10656607735 -0.000000017522 -1319.10656630956 -0.000000232209 -1319.10656634370 -0.000000034147 -1319.10656634620 -0.000000002492 -1319.10656634636 -0.000000000167 -1319.10656634641 -0.000000000045 -1319.10656634637 0.000000000040 -1319.10656635 19 1.313568938477e+03 -6.230172299516e+03 2.029332074786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467278. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 9.28D+02 1.48D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.08D+02 2.90D+00. 99 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.18D+00 1.51D-01. 99 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 9.29D-04 2.64D-03. 90 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.60D-07 4.25D-05. 19 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.90D-11 4.66D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.47D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 507 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.869 -14.566 237.479 -0.034 -0.041 76.952 648.880 -26.433 567.358 -0.128 -0.161 113.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.100S 2018-03-28T16:16:00.000+02:00 -100.69917 -18.83358 -18.73831 -14.03756 -10.01230 -10.00073 -9.96630 -9.96239 -9.94654 -9.94036 -9.93940 -9.93682 -9.93204 -9.92911 -9.92764 -9.91927 -9.91842 -9.91756 -9.91412 -9.91353 -9.90245 -9.17821 -7.00393 -6.99024 -6.98997 -1.00941 -0.95203 -0.86387 -0.81714 -0.80305 -0.77165 -0.75312 -0.72251 -0.70716 -0.68749 -0.67577 -0.66522 -0.61151 -0.59566 -0.57527 -0.56571 -0.56297 -0.52928 -0.51415 -0.49863 -0.48036 -0.47263 -0.45395 -0.44796 -0.42285 -0.41964 -0.41070 -0.40778 -0.40438 -0.39507 -0.38325 -0.37881 -0.37788 -0.36969 -0.35233 -0.34983 -0.34790 -0.34368 -0.33385 -0.32070 -0.31679 -0.31475 -0.30672 -0.29181 -0.26678 -0.26613 -0.26249 -0.24117 -0.22161 -0.21056 -0.20923 -0.19833 -0.09811 -0.07556 -0.04478 -0.04134 -0.02571 -0.01384 -0.00529 -0.00162 0.05321 0.07774 0.09239 0.09882 0.10299 0.10418 0.11326 0.11786 0.12236 0.13134 0.13798 0.15106 0.15195 0.15685 0.16910 0.18078 0.18454 0.18650 0.20038 0.20853 0.21109 0.22084 0.22834 0.23801 0.24290 0.24934 0.25764 0.25991 0.27034 0.27818 0.27844 0.28560 0.29314 0.29432 0.30555 0.31442 0.32725 0.32812 0.33480 0.33766 0.33869 0.34534 0.34671 0.34824 0.35800 0.36263 0.36462 0.36530 0.36968 0.37456 0.38404 0.38670 0.39000 0.39467 0.40340 0.40512 0.40814 0.41205 0.41521 0.42130 0.42434 0.43662 0.45745 0.45810 0.46802 0.46821 0.48085 0.49745 0.50659 0.50969 0.51868 0.53780 0.53981 0.55117 0.56891 0.58826 0.60293 0.60393 0.61183 0.61972 0.62152 0.63014 0.64639 0.65206 0.68489 0.69116 0.69667 0.70783 0.71441 0.72080 0.74074 0.77488 0.78493 0.79382 0.80629 0.82895 0.84238 0.88164 0.89053 0.90128 0.91782 0.92781 0.93923 0.93965 0.96535 0.97312 0.98101 0.98405 1.01386 1.02747 1.04223 1.05324 1.08916 1.10377 1.12317 1.15205 1.16495 1.17328 1.18906 1.20639 1.21005 1.23467 1.29524 1.29659 1.32778 1.34943 1.42289 1.43797 1.46627 1.48207 1.69286 1.74145 5.87844 5.91107 5.91377 8.81470 22.23012 22.30121 22.45097 22.52476 22.52761 22.54784 22.56208 22.56683 22.61099 22.63733 22.66179 22.67537 22.67938 22.72928 22.74978 22.76743 22.77690 31.52734 41.48275 41.56792 217.71685 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 Cl O O N 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 -0.076585 -0.514308 -0.278622 -0.493020 0.251129 0.434998 0.084317 0.100414 -0.477185 -0.341308 -0.346593 -0.421122 0.118622 -0.272143 -0.236974 0.512565 -0.445344 -0.361199 -0.039737 -0.190332 -0.263710 0.244325 0.285925 0.178366 0.248610 0.235274 0.236125 0.395124 0.251257 0.314770 0.379508 0.230942 0.255910 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 Cl O O N C C C C C C C C C C C C C C C C C -0.076585 -0.134799 -0.278622 -0.097897 0.251129 0.434998 0.084317 0.100414 -0.232860 -0.055383 -0.168227 -0.172512 0.118622 -0.036870 -0.000849 0.512565 -0.194087 -0.046429 -0.039737 0.040610 -0.007800 0.00000 2.04980097e+00 -1.19303946e+00 -8.20105227e-03 3.81869447e+02 -1.45658462e+01 2.37479134e+02 -3.44149256e-02 -4.08471718e-02 7.69517340e+01 -8.3773 -3.4096 -0.0007 0.0005 0.0012 2.9701 26.4278 31.7949 55.3873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3994 31.7711 55.3733 73.4561 84.9118 96.2438 167.9651 185.4063 197.0450 212.5199 236.8136 252.5277 264.7144 304.6549 345.7983 352.3203 395.5326 412.3370 421.2141 437.8533 464.5844 489.2176 494.1178 554.1070 563.1717 567.5141 602.4147 617.4686 635.4673 670.4848 685.8134 710.2167 722.6996 751.0845 786.5235 789.5699 809.0899 812.2469 834.6672 855.5042 862.5828 872.9846 876.1728 906.3643 912.8752 949.6561 977.5473 990.1302 992.5360 1005.9039 1031.4401 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