Gaussian 09 GINC-KIMIK2107 CBGUSER 000031034 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 305.6730999999998 0 1 AuxInfo=1/0/N:8,21,17,18,19,23,16,12,13,11,20,14,22,10,7,6,15,9,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:41ClON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s3s5;s6;s6;s7;s7;s9;s1s10;s11;s12;s13;s14;s15s16;s17s18;s3;s19s22;s5;s8;s8;s8;s2;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32701.inp" -scrdir="/scratch/" chk=000031034.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031034 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 15 4 28 9 22 5 6 8 7 9 24 10 11 12 13 25 26 27 14 15 29 16 30 17 31 18 32 19 33 20 20 34 21 35 21 36 23 37 38 39 23 40 41 1.7209 1.4322 0.9715 1.3286 1.3519 1.6003 1.5382 1.5454 1.4915 1.5463 1.1025 1.3722 1.3722 1.395 1.3948 1.0945 1.0959 1.097 1.3599 1.395 1.0854 1.3947 1.0841 1.3949 1.0868 1.3949 1.0854 1.3905 1.083 1.395 1.3949 1.0861 1.3948 1.0861 1.3949 1.0862 1.3905 1.0858 1.0869 1.086 1.3856 1.085 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 9 2 2 2 5 5 6 4 4 4 7 7 9 4 4 10 5 5 12 4 4 4 25 25 26 3 3 5 6 6 15 6 6 16 7 7 17 7 7 18 9 9 19 1 1 10 11 11 20 12 12 21 13 13 21 14 14 23 15 15 16 17 17 18 3 3 23 19 19 22 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 28 22 5 6 8 6 8 8 7 9 24 9 24 24 10 11 11 12 13 13 25 26 27 26 27 27 5 14 14 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 10 20 20 20 34 34 21 35 35 21 36 36 23 37 37 16 38 38 18 39 39 23 40 40 22 41 41 108.7127 114.2834 109.6707 109.5755 106.062 110.6553 112.5883 108.1556 117.6893 112.6974 103.5811 112.8572 104.8983 103.1635 118.3389 118.2852 123.3759 119.9966 120.0093 119.9941 112.8164 110.6634 110.8868 108.1115 108.2069 105.8653 114.5196 128.1146 117.3658 118.3099 122.0617 119.6281 118.3177 123.9759 117.7064 120.0031 120.9709 119.026 120.0033 122.0266 117.9617 115.9177 123.5394 120.5427 120.0234 119.9841 119.9925 119.9975 120.0276 119.9749 119.9994 120.006 119.9945 119.9979 120.032 119.9697 119.741 120.1349 120.1241 120.0065 120.8069 119.1866 120.0023 119.9996 119.9981 124.0427 115.153 120.8043 117.9007 121.0131 121.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 28 28 28 22 22 9 9 2 2 2 6 6 6 8 8 8 2 2 5 5 8 8 2 2 2 5 5 5 6 6 6 4 4 9 9 24 24 4 4 7 7 24 24 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 3 3 5 5 6 6 29 29 6 6 30 30 7 7 31 31 7 7 32 32 9 9 33 33 1 1 10 10 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 3 3 40 40 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 4 4 4 9 9 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 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 23 23 23 23 23 23 23 23 5 6 8 5 14 23 40 7 9 24 7 9 24 7 9 24 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 3 14 3 14 3 14 15 29 15 29 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 1 20 1 20 20 34 20 34 21 35 21 35 21 36 21 36 23 37 23 37 16 38 16 38 15 38 15 38 18 39 18 39 17 39 17 39 22 41 22 41 19 41 19 41 -35.4545 86.194 -157.2847 -179.9957 -0.0056 -0.0063 -179.9468 -59.0033 75.0228 -174.1843 179.9982 -45.9757 64.8171 58.8333 -167.1406 -56.3477 175.2289 -4.8122 -63.7161 116.2428 60.0374 -120.0037 173.6993 52.427 -64.7433 53.7542 -67.5181 175.3116 -68.827 169.9008 52.7305 -89.9705 90.0003 136.0729 -43.9563 24.4878 -155.5413 -40.2989 139.7099 95.9969 -83.9944 -151.3514 28.6574 179.9587 0.1406 0.0021 -179.816 -179.9581 0.0323 -0.0014 179.989 179.9907 0.0177 0.0198 -179.9532 -179.9773 -1.0545 -0.0065 178.9163 0.006 -179.8428 179.9958 0.1471 179.955 -0.0005 -0.2224 179.8221 -0.0008 179.9694 -179.9918 -0.0216 -0.0202 -179.9754 179.9533 -0.0018 -0.0065 179.7593 -178.9725 0.7933 0.0052 -179.9788 179.8589 -0.1252 -179.9572 0.0558 -0.0017 -179.9887 0.0023 179.9895 -179.9679 0.0193 0.0073 -179.9235 179.9624 0.0316 0.006 179.9368 -179.7599 0.1709 -0.0155 179.9849 179.9686 -0.031 0.0166 -179.9838 179.9539 -0.0465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 14221 LenP2D= 45429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.86D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00237 0.00382 0.00493 0.00857 0.01594 0.01631 0.01713 0.02086 0.02130 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02165 0.02169 0.02213 0.02215 0.02238 0.02243 0.02256 0.02296 0.02350 0.02353 0.02381 0.02419 0.02570 0.03535 0.05241 0.05419 0.05717 0.05845 0.05984 0.06642 0.07689 0.08496 0.15010 0.15503 0.15902 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16018 0.16027 0.16052 0.16073 0.16329 0.17513 0.18237 0.19509 0.20196 0.21368 0.21974 0.22004 0.22017 0.22148 0.22201 0.23231 0.23420 0.23662 0.24431 0.24570 0.25029 0.26896 0.27582 0.28422 0.28837 0.30102 0.30775 0.33106 0.33774 0.34076 0.34294 0.34435 0.35176 0.35198 0.35261 0.35267 0.35271 0.35286 0.35336 0.35396 0.35438 0.35531 0.35575 0.35600 0.35643 0.39536 0.42181 0.42527 0.42558 0.43361 0.44074 0.44932 0.46131 0.46411 0.46467 0.46490 0.46580 0.47166 0.47546 0.49368 0.50050 0.50491 0.51054 0.53911 0.56455 0.58902 RFO step: Lambda=-1.58158215D-07. 1 2 0.00056284 0.00000016 0.00000012 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.46376 2.76264 1.93714 2.59602 2.57407 3.01127 2.93453 2.91382 2.90098 2.89271 2.08862 2.68369 2.67551 2.68060 2.68273 2.08794 2.08218 2.08451 2.67653 2.65529 2.06944 2.67015 2.06657 2.67031 2.07443 2.66877 2.06637 2.66590 2.06843 2.65977 2.67181 2.07052 2.67067 2.07097 2.67303 2.07117 2.67250 2.06926 2.06682 2.07076 2.66528 2.06957 2.06718 1.83964 2.08507 1.91775 1.93041 1.85090 1.90916 1.94537 1.90983 1.98432 1.95033 1.86145 1.93814 1.86002 1.86118 2.10919 2.10004 2.07304 2.08147 2.13210 2.06962 1.95169 1.91962 1.89839 1.90544 1.89298 1.89468 2.05293 2.10870 2.12132 2.08409 2.11730 2.08169 2.10684 2.06208 2.11412 2.11259 2.08495 2.08563 2.10224 2.08890 2.09198 2.08724 2.08762 2.10833 2.06880 2.07468 2.13970 2.10927 2.09401 2.07990 2.09366 2.09269 2.09684 2.10368 2.08733 2.09217 2.08015 2.10027 2.10276 2.05333 2.10927 2.12056 2.08458 2.09891 2.09969 2.14139 2.02695 2.11484 2.06376 2.12026 2.09915 -0.71337 1.39615 -2.81802 -3.11443 0.00408 0.00523 -3.13430 -1.19960 1.01130 3.03888 2.96131 -1.11098 0.91661 0.84697 3.05787 -1.19773 -3.08187 0.10613 -0.96725 2.22075 1.16850 -1.92669 3.13778 1.01767 -1.05524 1.05113 -1.06899 3.14130 -1.06283 3.10024 1.02734 -1.93171 1.21102 2.13420 -1.00626 0.11382 -3.02664 -0.73452 2.43033 1.50125 -1.61708 -2.76227 0.40258 -3.11033 0.01540 -0.01444 3.11129 3.10882 -0.01513 0.01269 -3.11127 3.13944 0.00389 -0.00324 -3.13879 -3.13896 -0.01018 0.00376 3.13254 -0.00852 3.13507 3.10908 -0.03052 -3.13766 0.00614 0.01948 -3.11991 -0.00235 -3.13953 3.12108 -0.01611 0.00156 -3.13982 3.13711 -0.00427 -0.00263 3.13589 -3.13139 0.00713 0.00374 3.14147 -3.13987 -0.00215 -3.13518 0.00056 0.00420 3.13995 -0.00610 3.14139 3.13113 -0.00458 -0.00034 3.14074 3.14104 -0.00107 0.00088 -3.14020 -3.13763 0.00447 0.00501 -3.14150 -3.13271 0.00397 -0.00978 3.13667 3.12965 -0.00709 0.00004 -0.00002 -0.00012 0.00002 0.00003 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00017 -0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00005 0.00000 -0.00001 -0.00006 0.00001 0.00004 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 0.00016 0.00017 -0.00002 -0.00001 0.00013 0.00012 -0.00009 -0.00011 -0.00009 -0.00016 0.00014 0.00007 0.00011 0.00016 -0.00014 -0.00008 -0.00004 -0.00005 0.00009 0.00008 -0.00001 0.00003 -0.00002 0.00002 0.00004 0.00001 0.00005 0.00002 -0.00013 -0.00007 -0.00006 0.00000 -0.00008 -0.00001 -0.00013 -0.00006 0.00001 0.00009 0.00002 0.00010 0.00001 -0.00007 -0.00002 -0.00010 -0.00002 0.00005 0.00001 0.00008 0.00007 -0.00001 0.00001 -0.00006 0.00003 0.00005 -0.00005 -0.00003 0.00000 -0.00002 0.00010 0.00008 0.00016 0.00007 -0.00023 0.00004 0.00004 0.00007 -0.00021 -0.00004 0.00007 -0.00007 0.00003 0.00010 -0.00002 0.00006 -0.00002 0.00001 -0.00002 0.00002 0.00012 -0.00005 0.00001 0.00003 0.00004 0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00004 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00056 0.00002 -0.00016 -0.00001 -0.00002 -0.00017 0.00021 0.00015 -0.00020 -0.00016 0.00002 0.00014 0.00009 0.00014 -0.00008 0.00011 -0.00003 -0.00007 0.00008 -0.00002 -0.00006 0.00006 -0.00006 0.00002 0.00000 0.00003 0.00015 -0.00012 -0.00003 -0.00002 -0.00007 0.00009 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00010 -0.00015 0.00005 -0.00003 -0.00003 0.00005 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00039 0.00007 0.00023 0.00009 -0.00007 0.00002 -0.00005 0.00003 -0.00008 0.00002 0.00025 0.00014 0.00023 0.00004 -0.00007 0.00003 0.00094 0.00083 0.00063 0.00051 0.00088 0.00076 0.00047 0.00043 0.00039 0.00055 0.00052 0.00048 0.00053 0.00049 0.00045 0.00008 0.00013 0.00035 0.00040 0.00006 0.00010 0.00015 0.00031 -0.00013 0.00003 0.00013 0.00029 -0.00010 -0.00019 0.00002 -0.00007 0.00009 0.00017 -0.00002 0.00006 -0.00001 -0.00005 -0.00006 -0.00009 0.00004 0.00013 0.00008 0.00017 0.00009 0.00011 -0.00007 -0.00005 -0.00001 -0.00001 0.00007 0.00008 0.00002 0.00005 -0.00007 -0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00006 -0.00003 -0.00015 -0.00012 -0.00006 -0.00002 -0.00009 -0.00004 0.00001 0.00006 0.00001 0.00006 -0.00001 -0.00006 -0.00005 -0.00010 0.00001 0.00005 0.00004 0.00008 0.00002 -0.00002 -0.00002 -0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00008 0.00007 3.46392 2.76272 1.93691 2.59605 2.57411 3.01134 2.93432 2.91378 2.90105 2.89264 2.08865 2.68379 2.67550 2.68066 2.68271 2.08795 2.08216 2.08453 2.67665 2.65524 2.06946 2.67018 2.06661 2.67032 2.07444 2.66882 2.06636 2.66587 2.06844 2.65981 2.67181 2.07054 2.67071 2.07099 2.67304 2.07118 2.67251 2.06928 2.06683 2.07078 2.66528 2.06959 2.06720 1.83908 2.08509 1.91759 1.93041 1.85088 1.90899 1.94558 1.90997 1.98412 1.95017 1.86147 1.93828 1.86011 1.86132 2.10911 2.10015 2.07302 2.08140 2.13218 2.06960 1.95163 1.91968 1.89834 1.90547 1.89298 1.89472 2.05307 2.10858 2.12129 2.08407 2.11723 2.08178 2.10686 2.06204 2.11414 2.11260 2.08492 2.08565 2.10225 2.08885 2.09201 2.08734 2.08746 2.10838 2.06878 2.07465 2.13975 2.10929 2.09399 2.07991 2.09365 2.09270 2.09683 2.10368 2.08732 2.09218 2.08012 2.10031 2.10275 2.05329 2.10928 2.12060 2.08457 2.09892 2.09970 2.14143 2.02694 2.11481 2.06375 2.12027 2.09915 -0.71298 1.39622 -2.81779 -3.11434 0.00401 0.00525 -3.13435 -1.19957 1.01122 3.03890 2.96156 -1.11084 0.91684 0.84701 3.05780 -1.19771 -3.08093 0.10695 -0.96662 2.22126 1.16938 -1.92593 3.13825 1.01810 -1.05484 1.05168 -1.06847 -3.14141 -1.06230 3.10074 1.02780 -1.93162 1.21115 2.13455 -1.00586 0.11388 -3.02653 -0.73437 2.43064 1.50112 -1.61705 -2.76214 0.40287 -3.11043 0.01521 -0.01442 3.11122 3.10891 -0.01496 0.01266 -3.11121 3.13943 0.00385 -0.00330 -3.13888 -3.13892 -0.01005 0.00384 3.13271 -0.00843 3.13518 3.10901 -0.03057 -3.13767 0.00613 0.01955 -3.11984 -0.00233 -3.13948 3.12101 -0.01614 0.00158 -3.13984 3.13715 -0.00426 -0.00269 3.13586 -3.13154 0.00702 0.00368 3.14145 -3.13996 -0.00219 -3.13517 0.00062 0.00421 3.14001 -0.00610 3.14132 3.13108 -0.00468 -0.00033 3.14078 3.14108 -0.00099 0.00090 -3.14022 -3.13765 0.00442 0.00503 -3.14147 -3.13274 0.00395 -0.00978 3.13666 3.12972 -0.00703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000020 0.003732 0.000563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773661e-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 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 15 4 28 9 22 5 6 8 7 9 24 10 11 12 13 25 26 27 14 15 29 16 30 17 31 18 32 19 33 20 20 34 21 35 21 36 23 37 38 39 23 40 41 1.8329 1.4619 1.0251 1.3738 1.3621 1.5935 1.5529 1.5419 1.5351 1.5308 1.1052 1.4201 1.4158 1.4185 1.4196 1.1049 1.1018 1.1031 1.4164 1.4051 1.0951 1.413 1.0936 1.4131 1.0977 1.4123 1.0935 1.4107 1.0946 1.4075 1.4139 1.0957 1.4133 1.0959 1.4145 1.096 1.4142 1.095 1.0937 1.0958 1.4104 1.0952 1.0939 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 9 2 2 2 5 5 6 4 4 4 7 7 9 4 4 10 5 5 12 4 4 4 25 25 26 3 3 5 6 6 15 6 6 16 7 7 17 7 7 18 9 9 19 1 1 10 11 11 20 12 12 21 13 13 21 14 14 23 15 15 16 17 17 18 3 3 23 19 19 22 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 28 22 5 6 8 6 8 8 7 9 24 9 24 24 10 11 11 12 13 13 25 26 27 26 27 27 5 14 14 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 10 20 20 20 34 34 21 35 35 21 36 36 23 37 37 16 38 38 18 39 39 23 40 40 22 41 41 105.4038 119.4656 109.8791 110.6044 106.0488 109.3869 111.4615 109.425 113.6932 111.7458 106.6533 111.047 106.5715 106.6378 120.8478 120.3234 118.7766 119.2593 122.1601 118.5805 111.8237 109.9862 108.77 109.1738 108.46 108.5574 117.624 120.8195 121.5428 119.4095 121.3124 119.272 120.7132 118.1485 121.1304 121.0426 119.4586 119.4979 120.4495 119.6849 119.8615 119.5901 119.6116 120.7982 118.5337 118.8705 122.5957 120.8524 119.9779 119.1693 119.9577 119.9023 120.14 120.5319 119.5952 119.8727 119.1839 120.3368 120.479 117.6472 120.8525 121.4994 119.4374 120.259 120.3036 122.6928 116.1355 121.1716 118.245 121.4818 120.2727 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 28 28 28 22 22 9 9 2 2 2 6 6 6 8 8 8 2 2 5 5 8 8 2 2 2 5 5 5 6 6 6 4 4 9 9 24 24 4 4 7 7 24 24 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 3 3 5 5 6 6 29 29 6 6 30 30 7 7 31 31 7 7 32 32 9 9 33 33 1 1 10 10 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 3 3 40 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 4 4 4 9 9 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 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 23 23 23 23 23 23 23 5 6 8 5 14 23 40 7 9 24 7 9 24 7 9 24 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 3 14 3 14 3 14 15 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-179.9202 -179.7729 0.2563 0.2869 -179.9947 -179.4912 0.2272 -0.5603 179.7177 179.3155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 305.6730999999998 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0.000000 7.472365 3.862193 1.362137 4.247683 3.747491 4.488799 4.466326 5.733185 2.362952 5.339260 4.521598 5.720949 4.380532 2.769611 6.058276 5.373824 6.682446 5.573661 2.424289 6.102640 6.623585 0.000000 7.492912 5.044805 2.433115 5.130170 4.329519 5.203750 5.064273 6.615980 2.799719 5.746729 5.354074 6.116738 5.176634 2.436364 6.335609 5.998107 7.086092 6.288866 1.414225 6.473923 7.164954 1.410408 0.000000 4.874671 3.420950 3.341954 2.184092 1.105248 2.695057 2.132146 2.862777 2.129229 2.665174 4.017742 2.553236 3.447806 2.631519 3.961184 4.976738 3.964590 4.588025 4.027558 4.975352 4.800783 4.472702 4.791448 0.000000 5.132664 3.385663 5.011937 2.205673 2.858384 2.798584 3.306723 1.104888 4.299195 2.905778 4.009402 3.480957 4.304518 5.214688 4.152009 4.991286 4.557123 5.209646 6.548134 5.072939 5.323837 6.334415 7.040752 2.692837 0.000000 6.738794 2.629149 4.605274 2.180133 2.837602 3.489469 2.663187 1.101840 4.222927 4.183559 4.456219 3.142698 3.109038 5.406248 5.501102 5.722047 3.900953 3.868482 6.648477 6.185928 4.219177 5.962276 6.893243 3.271929 1.798473 0.000000 5.900465 2.629168 4.976861 2.165385 3.540860 2.734554 4.042397 1.103076 4.743175 3.472692 3.391828 4.654580 4.569834 5.936648 4.530668 4.483266 5.603313 5.528965 7.104200 4.987425 5.992372 6.271903 7.256781 3.841333 1.791476 1.790098 0.000000 6.785175 1.025089 1.708288 1.996037 2.482553 2.791389 3.180918 3.258390 2.404557 4.084328 2.969667 4.561266 3.096147 3.778687 5.119369 4.309921 5.556993 4.428446 4.455890 5.248667 5.507069 2.860443 4.099295 3.486113 4.138017 3.456404 3.609635 0.000000 2.891409 4.224888 4.713366 2.813819 2.925900 2.198307 4.124802 3.107698 3.738144 1.095102 3.445257 4.376015 5.382781 4.095076 2.162954 3.915832 5.743244 6.540072 5.309184 3.444874 6.699875 5.751337 6.049069 2.171282 2.532249 4.010508 3.650434 4.534442 0.000000 5.717885 2.352148 3.527250 2.741734 3.966690 2.159012 5.134498 3.722464 4.004466 3.423275 1.093583 6.314171 5.413742 5.099606 3.885113 2.188645 7.488000 6.742059 5.688585 3.453987 7.677070 4.293388 5.345644 4.525745 4.434800 4.450956 3.467860 2.494698 4.341885 0.000000 6.437437 4.844638 5.023150 3.791990 2.735700 4.718459 2.179174 3.662562 3.870369 4.600516 6.087223 1.097739 3.436183 4.176518 5.890577 7.111748 2.174712 3.911813 5.526198 7.048238 3.438576 6.144102 6.400313 2.274284 3.248278 3.490215 4.742388 5.060525 3.775959 6.483653 0.000000 8.309080 2.648381 2.706158 3.225173 2.800229 4.593904 2.179128 3.906200 2.974604 5.614545 5.202456 3.433520 1.093474 4.139130 6.882547 6.568337 3.919998 2.174383 4.882428 7.325787 3.442613 3.701346 4.704785 3.839623 4.684563 3.431484 4.590583 2.377123 5.636074 4.823015 4.343130 0.000000 5.557004 4.985051 3.409358 4.138953 2.780698 4.279006 3.518828 5.195589 2.176280 4.107998 5.245000 3.889083 4.494790 1.094564 4.947178 5.927440 5.055867 5.532249 2.183914 5.812855 5.776718 3.863766 3.436549 2.411139 5.094303 5.530091 6.118965 4.551192 3.785401 5.742119 3.665196 4.745557 0.000000 4.968410 4.810310 5.375051 4.753173 5.802677 3.448841 7.206424 5.603639 5.659931 3.916994 2.178108 8.233293 7.726724 6.321034 3.408884 1.095672 9.537921 9.101111 6.690389 2.170153 9.929890 5.775785 6.440760 5.994083 5.963680 6.550574 5.240701 4.858104 5.011408 2.525903 8.141798 7.207269 6.823996 0.000000 8.897144 6.365538 6.624955 5.701384 4.726230 6.926746 3.453949 5.312597 5.717708 7.012024 8.217497 2.177568 3.922464 6.054067 8.342384 9.378409 1.095910 3.437964 7.224292 9.453960 2.180292 7.667604 7.971570 4.631281 5.087361 4.652143 6.302827 6.588191 6.225393 8.407326 2.499931 5.015892 5.646241 10.358330 0.000000 10.329990 4.899472 5.090445 5.336259 4.758440 6.838349 3.447251 5.479481 5.147748 7.711958 7.581135 3.910092 2.173609 6.023125 9.066948 8.969504 3.436058 1.096014 6.739281 9.659319 2.178631 5.887683 6.681149 5.565188 6.102226 4.603892 6.185856 4.835489 7.497785 7.199914 5.007813 2.498001 6.396075 9.637219 4.345680 0.000000 7.031489 6.311860 3.912195 5.905717 4.748455 5.850400 5.456152 7.243585 3.439565 5.883676 6.336256 6.081252 5.969842 2.179372 6.376009 6.802031 7.064878 6.966501 1.095007 6.831154 7.467085 3.425426 2.184040 4.737070 7.349780 7.575975 8.043786 5.542118 5.894127 6.660281 6.071039 5.877830 2.524239 7.427608 7.725668 7.569967 0.000000 2.930118 6.173631 6.479680 5.507232 6.245127 3.954823 7.742267 6.169437 6.241879 3.454481 3.456482 8.440821 8.638523 6.500100 2.180854 2.193426 9.833365 10.001126 6.987297 1.093712 10.546010 6.937985 7.205374 5.975902 6.071612 7.249410 5.988175 6.282243 4.338380 4.369495 8.024387 8.394062 6.630418 2.519455 10.460509 10.743580 7.463085 0.000000 10.587225 6.395974 6.659963 6.300402 5.480815 7.773078 3.946097 6.054568 6.211542 8.278938 8.828869 3.441932 3.447468 6.798064 9.675420 10.156274 2.181472 2.183078 7.731804 10.558120 1.095797 7.574997 8.094856 5.872776 6.274276 5.122774 6.910514 6.512385 7.741965 8.704895 4.344854 4.347020 6.765196 10.993724 2.515713 2.513332 8.370814 11.630080 0.000000 8.244350 4.129680 2.090229 4.823097 4.576155 5.065648 5.212418 6.270918 3.331820 6.067581 4.840631 6.539588 4.896693 3.863883 6.723162 5.667056 7.421854 6.020117 3.430602 6.576787 7.201711 1.095171 2.188074 5.398563 6.994606 6.459263 6.675765 3.115378 6.587917 4.391135 7.049063 4.036998 4.957551 5.884396 8.450703 6.159514 4.352665 7.373497 8.103400 0.000000 8.285386 5.996531 3.413154 6.175884 5.422211 6.176104 6.115874 7.676507 3.893022 6.707929 6.182658 7.155196 6.132760 3.439797 7.173665 6.701789 8.066412 7.171700 2.193730 7.191563 8.077234 2.177480 1.093902 5.872598 8.120299 7.951449 8.277694 5.016818 7.055997 6.124005 7.449953 5.603750 4.360484 7.018311 8.942419 7.468657 2.540928 7.826511 8.958502 2.528745 0.000000 0.3384141 0.1624134 0.1421309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 260 260 261 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 14110 LenP2D= 44798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.76D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1361.23100313410 -1361.33773010354 -0.106726969440 -1361.59159973164 -0.253869628099 -1361.61134995189 -0.019750220247 -1361.63081390906 -0.019463957176 -1361.63242842171 -0.001614512646 -1361.63252893793 -0.000100516219 -1361.63255543934 -0.000026501409 -1361.63255896339 -0.000003524056 -1361.63239613377 0.000162829622 -1361.63239688549 -0.000000751724 -1361.63239659297 0.000000292525 -1361.63239719979 -0.000000606818 -1361.63239721147 -0.000000011686 -1361.63239721256 -0.000000001086 -1361.63239721275 -0.000000000194 -1361.63239721272 0.000000000029 -1361.63239721 17 1.357353206522e+03 -7.207424571147e+03 2.480269146552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 2818572288 MDV= 2108602943 LenX= 2108602943 LenY= 2108527426 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.61689748e-01 -1.40854027e+00 5.42701798e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021711471 0.007740554 0.042449105 -0.009742597 0.021510339 -0.016997436 0.003108424 -0.019416477 -0.019284733 -0.005544912 0.001954221 0.007862469 0.030927370 0.002511923 0.019941398 -0.051289130 0.004338245 -0.005487543 0.011887469 -0.000928504 -0.009259751 -0.007935892 -0.000569057 -0.003380190 -0.024394649 0.084560966 -0.008742542 0.015791777 0.002592895 0.023035594 0.022610660 -0.011206843 -0.022309163 -0.003080066 0.006591910 0.007201292 -0.007527692 -0.005477804 -0.010592181 0.004365482 -0.028058903 0.025298738 -0.013678115 -0.004957610 -0.027853991 0.004821382 -0.001954092 -0.005231128 -0.004437235 0.007458913 0.006988033 -0.005348376 -0.005239916 -0.006279567 -0.000010533 -0.013251447 0.021949291 0.017425136 -0.003950917 -0.000048668 -0.013910376 0.001086681 -0.000587389 0.005767886 -0.005282342 -0.028402878 0.004058804 -0.012313583 0.000524659 0.002684398 0.003944996 0.003469277 0.002362309 0.000322351 0.006111028 -0.006402943 -0.001803518 -0.000117451 0.005410852 -0.000868459 -0.002699069 0.001252411 -0.022693017 -0.002260489 -0.003470359 0.002392987 0.004269251 -0.008699730 0.002609769 -0.000894227 0.005571428 0.002418101 0.003734261 0.006266539 -0.004019729 -0.001629188 -0.002273991 0.005798863 0.003503427 0.004625504 -0.002210404 -0.004072855 -0.003122261 0.004221516 0.004155161 -0.003722774 -0.003515511 -0.004315626 0.000624923 -0.004439984 0.005377989 0.005624380 -0.000326780 0.003074695 -0.006870543 0.000657484 0.000002705 0.002314840 -0.004266393 -0.006599711 0.002248728 -0.005961421 -0.001902597 0.084560966 0.014165781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1361.67031100336 -1361.67035365454 -0.000042651176 -1361.67035285028 0.000000804255 -1361.67035400687 -0.000001156585 -1361.67035402567 -0.000000018803 -1361.67035404134 -0.000000015668 -1361.67035404175 -0.000000000413 -1361.67035404174 0.000000000007 -1361.67035404181 -0.000000000065 -1361.67035404 9 1.355723932027e+03 -7.117665196052e+03 2.436327080326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 2818572288 MDV= 2108602943 LenX= 2108602943 LenY= 2108527426 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697633 -18.724571 -14.026162 -9.967995 -9.964068 -9.963868 -9.959454 -9.943417 -9.935284 -9.933079 -9.925473 -9.917975 -9.917762 -9.915396 -9.915118 -9.913262 -9.906526 -9.906121 -9.905423 -9.904343 -9.901842 -9.899971 -9.874909 -9.176670 -7.002294 -6.988756 -6.988480 -0.910695 -0.885020 -0.804316 -0.780508 -0.756947 -0.750318 -0.741101 -0.706393 -0.688976 -0.672837 -0.665060 -0.654412 -0.631162 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-0.27690 0.19907 -1.06546 -2.38090 -0.91267 -0.01375 -0.58148 -0.00274 0.00011 -0.00305 -0.00404 -0.00363 -0.01389 0.03726 -0.06313 -0.09657 -0.02285 -0.01495 0.03551 0.00398 0.03021 0.01386 -0.02738 0.02603 -0.01345 -0.01746 -0.00397 -0.01460 0.04052 -0.04475 -0.01184 0.00718 0.02417 0.00651 -0.00084 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22403 0.97457 1.01037 1.08587 0.93129 1.80046 1.80115 1.78601 0.22757 0.22803 0.22874 0.89319 0.89644 0.70860 0.92378 0.96073 0.65913 1.13232 0.85944 0.93879 0.93101 1.30985 1.09256 1.04423 0.51926 0.27700 0.35039 1.15963 0.83041 0.86561 0.79691 0.87190 1.00762 1.07884 0.31105 0.09309 0.17765 1.17451 0.81379 0.73313 0.58794 0.86366 0.88071 0.74492 0.01504 0.05118 0.01743 1.17427 0.81382 0.71330 0.74660 0.87333 0.85506 0.91462 0.06241 0.08928 0.22237 1.17444 0.81381 0.75622 0.43096 0.90516 0.76821 0.89653 -0.16002 0.16019 -0.22718 1.17441 0.81387 0.75227 0.41422 0.88101 0.80631 0.88868 -0.16839 0.10421 -0.19567 1.17423 0.81419 0.72567 0.71400 0.93749 0.85442 0.92562 0.23601 0.14597 0.21657 1.17446 0.81384 0.76727 0.38944 0.75029 0.91474 0.87127 0.19369 -0.09142 -0.11280 1.17433 0.81397 0.74740 0.53241 0.90713 0.80498 0.92146 0.02732 0.23777 0.18315 1.17438 0.81403 0.75049 0.57012 0.91195 0.76932 0.93517 0.05363 0.23400 0.22014 1.17439 0.81402 0.75144 0.55731 0.92176 0.80299 0.88747 0.11831 0.22278 0.20931 1.17438 0.81398 0.75393 0.55269 0.91723 0.80127 0.89447 0.02757 0.23182 0.18046 1.17437 0.81402 0.75460 0.54150 0.76611 0.91613 0.93850 0.22087 0.02882 0.17920 1.17452 0.81389 0.74802 0.67760 0.93091 0.82655 0.76957 -0.01940 0.22413 -0.02478 1.17442 0.81412 0.75581 0.52394 0.92782 0.76866 0.90583 0.03174 0.23653 0.06496 1.17441 0.81414 0.75458 0.52528 0.91341 0.80055 0.89129 0.01006 0.22187 0.12241 1.17441 0.81410 0.75462 0.53269 0.92000 0.79406 0.89004 0.04269 0.19252 0.12715 1.17445 0.81412 0.76157 0.51567 0.73112 0.92268 0.93928 0.22250 0.03426 0.06125 1.17438 0.81409 0.75233 0.53938 0.93978 0.78812 0.88966 0.14579 0.20959 0.00690 1.17442 0.81416 0.75499 0.53826 0.93399 0.79366 0.87431 0.14125 0.18546 0.03636 1.17442 0.81413 0.76984 0.49044 0.75180 0.86320 0.96727 0.20764 0.15154 0.16139 1.17439 0.81417 0.75623 0.52126 0.76506 0.93956 0.90990 0.23785 0.14127 -0.08267 0.51727 0.26685 0.51224 0.28585 0.50846 0.23860 0.50874 0.24863 0.45210 0.17658 0.51384 0.24019 0.50985 0.21085 0.51739 0.25811 0.51368 0.23621 0.51360 0.24589 0.51531 0.25538 0.51629 0.25898 0.51610 0.25976 0.51418 0.24267 0.51176 0.23332 0.51591 0.25638 0.51620 0.23419 0.51275 0.25054 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 35 36 37 38 39 40 41 Cl O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.083775 -0.454832 -0.192724 0.117676 -0.465058 0.481687 0.529073 -0.744155 0.329226 -0.349924 -0.433200 -0.459781 -0.347796 -0.334131 -0.121018 -0.203828 -0.227991 -0.242291 -0.176914 -0.260020 -0.246865 -0.351674 -0.177029 0.215886 0.201910 0.252936 0.242626 0.371325 0.245967 0.279302 0.224504 0.250113 0.240509 0.229312 0.224726 0.224137 0.243152 0.254918 0.227708 0.249608 0.236709 0.00000 -3.93413070e-01 -1.58466349e+00 4.85683946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0000 -4.0278 1.2345 4.3298 -139.7845 -130.4308 -140.3757 -7.3394 -9.1301 3.6868 -2.9208 6.4328 -3.5121 -7.3394 -9.1301 3.6868 -116.0252 -133.0175 -50.5749 -29.8525 -15.4549 -66.2846 -41.6287 -42.5122 -15.4145 -21.5662 -6178.5189 -2474.0937 -1576.8741 -397.4061 -381.0207 -317.5017 -157.4686 -300.5825 -118.6597 -1707.0954 -1398.1984 -671.9863 -24.2924 -105.0729 -126.1912 0 -1361.670354 5.088E-9 2.859E-5 -2.1715409,4.782666,-2.6111251,-5.4566421,-6.7880147,2.7410197 C01 [X(C20H18Cl1N1O1)] -0.3934131 -1.5846635 0.4856839 @ 0.000014880 0.000009603 0.000040695 -0.000018526 -0.000103429 -0.000066535 0.000005022 0.000008002 -0.000018057 0.000061273 0.000016856 0.000040068 -0.000012508 -0.000060948 0.000060938 -0.000055053 -0.000024875 -0.000061329 0.000009209 -0.000002588 -0.000059102 -0.000032927 -0.000021586 -0.000017459 0.000009037 0.000081002 -0.000071126 0.000036974 0.000007527 0.000063547 -0.000011964 0.000003771 0.000026040 -0.000009196 0.000008478 0.000015220 0.000024097 0.000003792 -0.000000701 0.000009160 -0.000059273 0.000012888 -0.000056864 -0.000011360 -0.000050273 0.000012165 -0.000003586 0.000016122 0.000007542 0.000008456 0.000004653 -0.000019354 0.000009157 0.000002625 -0.000003183 0.000014699 0.000007000 0.000021034 -0.000000578 -0.000008866 -0.000002642 -0.000013719 -0.000011300 0.000005279 -0.000016693 0.000011648 -0.000002096 0.000000485 -0.000003162 0.000018357 0.000019251 0.000005875 0.000005648 -0.000006749 0.000003768 0.000007054 0.000008309 0.000000911 0.000007514 0.000004186 -0.000012708 -0.000011302 0.000126985 0.000083505 -0.000012389 0.000000184 -0.000004270 -0.000000849 0.000001145 -0.000006258 0.000002801 0.000000761 0.000000559 0.000006067 -0.000002062 0.000006113 -0.000006513 0.000011423 -0.000002108 0.000003352 0.000002892 -0.000003931 -0.000006387 -0.000000348 0.000002442 -0.000001996 -0.000001261 -0.000007389 0.000000455 -0.000007476 0.000002560 0.000002484 -0.000002819 0.000005770 -0.000006212 0.000004593 -0.000004637 -0.000000427 -0.000003820 -0.000003985 0.000000980 -0.000008389 0.000000248 305.6730999999998 AuxInfo=1/0/N:8,21,17,18,19,23,16,12,13,11,20,14,22,10,7,6,15,9,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:41ClON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s3s5;s6;s6;s7;s7;s9;s1s10;s11;s12;s13;s14;s15s16;s17s18;s3;s19s22;s5;s8;s8;s8;s2;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000031034 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6730999999998 0 1 AuxInfo=1/0/N:8,21,17,18,19,23,16,12,13,11,20,14,22,10,7,6,15,9,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:41ClON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s3s5;s6;s6;s7;s7;s9;s1s10;s11;s12;s13;s14;s15s16;s17s18;s3;s19s22;s5;s8;s8;s8;s2;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2503.inp" -scrdir="/scratch/" chk=000031034-Freq.chk nprocshared=8 mem=21GB #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 000031034 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000057 0.103856 0.026971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.473128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1963.9438822117 274 636 274 85 85 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 41 41 41 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 0 0 0 0 0 0 0 305.6730999999998 AuxInfo=1/0/N:8,21,17,18,19,23,16,12,13,11,20,14,22,10,7,6,15,9,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:41ClON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s3s5;s6;s6;s7;s7;s9;s1s10;s11;s12;s13;s14;s15s16;s17s18;s3;s19s22;s5;s8;s8;s8;s2;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.580627 0.000000 6.781965 2.638781 0.000000 5.371700 1.461928 2.933472 0.000000 5.622197 2.502149 2.486058 1.593496 0.000000 4.120263 2.479219 3.422178 1.552887 2.567781 0.000000 6.948462 3.129637 3.268787 2.619512 1.535133 3.950150 0.000000 5.719446 2.400238 4.388625 1.541928 2.591279 2.526193 3.010230 0.000000 5.964166 2.983329 1.373752 2.586480 1.530755 3.079000 2.527392 3.946093 0.000000 2.791872 3.808558 4.369272 2.586480 3.092238 1.420146 4.482656 3.165209 3.658384 0.000000 4.624695 2.789397 3.712481 2.576057 3.714522 1.415821 5.063377 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6.071612 7.249410 5.988176 6.282243 4.338380 4.369495 8.024388 8.394061 6.630417 2.519455 10.460509 10.743580 7.463085 0.000000 10.587225 6.395974 6.659963 6.300402 5.480815 7.773078 3.946097 6.054568 6.211542 8.278938 8.828869 3.441933 3.447468 6.798064 9.675420 10.156273 2.181473 2.183077 7.731803 10.558120 1.095797 7.574997 8.094855 5.872776 6.274276 5.122774 6.910513 6.512385 7.741965 8.704895 4.344853 4.347020 6.765195 10.993724 2.515713 2.513332 8.370813 11.630079 0.000000 8.244350 4.129680 2.090228 4.823096 4.576155 5.065648 5.212418 6.270918 3.331819 6.067580 4.840632 6.539588 4.896692 3.863883 6.723162 5.667055 7.421853 6.020117 3.430601 6.576787 7.201711 1.095171 2.188074 5.398563 6.994606 6.459263 6.675765 3.115378 6.587917 4.391135 7.049062 4.036998 4.957551 5.884396 8.450702 6.159515 4.352664 7.373497 8.103400 0.000000 8.285386 5.996531 3.413154 6.175884 5.422210 6.176104 6.115874 7.676507 3.893021 6.707929 6.182658 7.155196 6.132759 3.439797 7.173665 6.701789 8.066411 7.171700 2.193730 7.191564 8.077233 2.177480 1.093902 5.872598 8.120299 7.951449 8.277694 5.016818 7.055997 6.124006 7.449953 5.603750 4.360484 7.018311 8.942418 7.468657 2.540928 7.826511 8.958502 2.528745 0.000000 C20H18ClNO 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 0 0 0 0 0 0 0 305.6730999999998 AuxInfo=1/0/N:8,21,17,18,19,23,16,12,13,11,20,14,22,10,7,6,15,9,5,4,1,3,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:41ClON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s3s5;s6;s6;s7;s7;s9;s1s10;s11;s12;s13;s14;s15s16;s17s18;s3;s19s22;s5;s8;s8;s8;s2;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3384141 0.1624134 0.1421309 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= 15931 NPrTT= 80736 LenC2= 14110 LenP2D= 44798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.76D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 260 262 262 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1361.31476954305 -1361.23142679055 0.083342752501 -1361.51238581427 -0.280959023719 -1361.63089527940 -0.118509465132 -1361.65964397961 -0.028748700209 -1361.66927319677 -0.009629217159 -1361.67021753497 -0.000944338199 -1361.67028993636 -0.000072401388 -1361.67031492631 -0.000024989951 -1361.67032677436 -0.000011848055 -1361.67032652313 0.000000251238 -1361.67032750425 -0.000000981128 -1361.67032768155 -0.000000177299 -1361.67032776013 -0.000000078574 -1361.67032776184 -0.000000001719 -1361.67032776202 -0.000000000180 -1361.67032776205 -0.000000000020 -1361.67032776204 0.000000000006 -1361.67032776 18 1.355724010661e+03 -7.117665429871e+03 2.436327209236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368098. IVT= 248148 IEndB= 248148 NGot= 2818572288 MDV= 2108602491 LenX= 2108602491 LenY= 2108526974 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132123. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.19D+02 7.64D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 9.05D+01 1.45D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.91D-01 9.07D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.81D-04 1.08D-03. 90 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.94D-08 1.92D-05. 14 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 5.41D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.57D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.802 22.360 213.533 -12.967 29.181 201.970 429.730 39.220 386.936 -50.135 107.468 441.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3921.500S Mon May 1 12:44:18 2017 -100.69764 -18.72460 -14.02614 -9.96798 -9.96407 -9.96386 -9.95943 -9.94340 -9.93527 -9.93306 -9.92547 -9.91799 -9.91777 -9.91539 -9.91512 -9.91327 -9.90652 -9.90612 -9.90543 -9.90435 -9.90185 -9.89999 -9.87490 -9.17667 -7.00230 -6.98876 -6.98849 -0.91070 -0.88501 -0.80432 -0.78051 -0.75695 -0.75031 -0.74110 -0.70639 -0.68898 -0.67284 -0.66506 -0.65441 -0.63116 -0.59405 -0.57245 -0.56661 -0.54550 -0.54485 -0.52499 -0.50559 -0.48184 -0.46800 -0.46090 -0.45785 -0.44122 -0.42659 -0.41600 -0.41197 -0.40801 -0.40532 -0.39310 -0.38860 -0.37879 -0.37688 -0.37324 -0.36673 -0.35869 -0.35179 -0.34506 -0.33921 -0.32999 -0.32420 -0.31790 -0.31153 -0.30776 -0.29938 -0.29517 -0.28208 -0.28163 -0.27648 -0.26489 -0.25356 -0.23058 -0.22839 -0.22473 -0.21730 -0.20990 -0.20062 -0.08415 -0.06876 -0.04662 -0.03993 -0.03661 -0.03215 -0.01273 0.05619 0.06551 0.08386 0.08667 0.09471 0.09725 0.10439 0.10838 0.11181 0.11651 0.12207 0.13130 0.13473 0.13931 0.14097 0.14668 0.14983 0.15449 0.16331 0.17013 0.17076 0.18362 0.18748 0.19469 0.19715 0.20223 0.20812 0.21215 0.21747 0.22007 0.22615 0.23568 0.23910 0.24241 0.24783 0.25278 0.26085 0.27261 0.27608 0.27859 0.28490 0.29030 0.29655 0.30195 0.30612 0.31214 0.31562 0.31842 0.33009 0.34022 0.34434 0.34836 0.35101 0.35577 0.35886 0.36056 0.36575 0.36984 0.37398 0.37941 0.38075 0.39017 0.39401 0.39743 0.40053 0.40696 0.40948 0.41203 0.41410 0.42418 0.42710 0.43121 0.44223 0.45077 0.45879 0.46287 0.46791 0.47964 0.49643 0.50288 0.51470 0.51993 0.52491 0.54147 0.54652 0.55824 0.56237 0.57369 0.57672 0.58626 0.59591 0.61045 0.61374 0.61646 0.62705 0.63179 0.63560 0.64238 0.65454 0.67063 0.67243 0.68916 0.69909 0.71125 0.71601 0.72718 0.75937 0.77568 0.78697 0.82130 0.82854 0.84581 0.85621 0.87729 0.88595 0.89124 0.90186 0.90332 0.92095 0.92620 0.93780 0.94443 0.96652 0.98182 0.99504 1.01038 1.02733 1.03352 1.04942 1.05315 1.08099 1.10206 1.11561 1.12041 1.14510 1.15491 1.15936 1.16879 1.17949 1.20111 1.20781 1.23318 1.25362 1.28487 1.29749 1.30285 1.32984 1.37650 1.40200 1.45091 1.45381 1.48487 1.52280 1.53335 1.82708 5.88121 5.91259 5.91695 8.82408 22.27563 22.34878 22.38700 22.48562 22.52964 22.53688 22.55548 22.56193 22.58457 22.61642 22.63815 22.65707 22.66713 22.68766 22.69473 22.69893 22.72820 22.73699 22.78490 22.78813 31.54643 41.60629 217.72679 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 35 36 37 38 39 40 41 Cl O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.083844 -0.454847 -0.192909 0.117919 -0.465180 0.481614 0.528943 -0.744274 0.329523 -0.349963 -0.433369 -0.459486 -0.348493 -0.334152 -0.120839 -0.203813 -0.228026 -0.242207 -0.176937 -0.260050 -0.246867 -0.351504 -0.177087 0.215849 0.201932 0.252991 0.242630 0.371329 0.246039 0.279307 0.224427 0.250600 0.240430 0.229314 0.224728 0.224127 0.243172 0.254936 0.227716 0.249607 0.236713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N C C C C C C C C C C C C C C C C C C C C -0.083844 -0.083517 -0.192909 0.117919 -0.249330 0.481614 0.528943 -0.046722 0.329523 -0.103924 -0.154062 -0.235059 -0.097892 -0.093722 -0.120839 0.025501 -0.003298 -0.018080 0.066235 -0.005114 -0.019151 -0.101896 0.059626 0.00000 -5.43567933e-01 1.37731392e+00 -8.42074040e-01 2.62801970e+02 2.23597204e+01 2.13533455e+02 -1.29670259e+01 2.91805284e+01 2.01970165e+02 -8.1781 -4.7493 -0.0003 0.0013 0.0013 6.2716 19.9929 31.6868 38.8611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9861 31.6078 38.6698 46.8629 54.6614 61.3369 111.5287 144.2043 166.7443 188.4406 208.1993 220.6526 234.7215 244.1745 274.6853 286.4903 297.9353 318.0989 334.1424 380.7632 402.1548 404.9074 428.7383 450.1565 474.1348 480.1246 507.5575 569.6679 609.8185 615.3531 624.4346 638.4397 655.8119 695.2133 700.5548 708.0069 747.8945 755.9187 766.5546 793.6076 806.9381 815.2200 844.4644 853.7385 871.0166 878.7060 885.8871 903.2305 909.8876 925.7325 939.1397 964.1818 971.1022 982.9993 985.0406 990.5721 993.1416 995.9593 1003.3720 1027.9346 1042.5659 1062.0802 1077.0409 1081.5456 1084.7932 1092.5659 1097.8584 1131.2929 1168.6042 1170.8029 1171.2682 1192.0565 1193.6647 1196.6934 1207.2133 1257.7908 1274.0264 1284.7760 1302.7816 1331.7668 1343.4650 1370.5142 1383.5544 1385.7213 1406.7664 1417.0932 1440.7021 1450.9481 1456.4379 1458.4678 1472.1209 1478.6888 1484.0085 1566.0390 1569.5762 1590.6033 1590.9743 1603.3851 1609.3471 2930.0638 2994.3731 3021.5862 3092.7321 3109.9284 3111.5412 3126.4321 3137.2384 3138.1661 3139.4272 3141.0357 3144.4389 3157.2843 3159.5278 3167.2566 3171.6438 3175.6461 3177.4422 7.3005 4.8068 4.0843 5.5324 5.1522 4.6970 5.1389 5.8690 4.0402 5.1043 2.2570 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