Gaussian 09 GINC-KIMIK2031 CBGUSER 000009340 EM64L-G09RevD.01 16-Apr-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 267.64829999999984 0 1 AuxInfo=1/0/N:20,17,18,13,14,11,12,15,16,7,8,5,6,10,9,19,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s9;s10;s10;s11;s12;s13;s14;s1s15s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32164.inp" -scrdir="/scratch/" chk=000009340.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009340 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 35 14 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 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 2 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 19 4 5 6 7 8 30 9 10 21 7 22 23 8 24 25 26 27 28 29 11 12 13 14 15 31 16 32 17 33 18 34 19 35 19 36 20 37 20 38 39 1.7209 1.4615 1.4684 1.4686 1.4647 1.4646 1.0205 1.5215 1.5215 1.1024 1.5307 1.0931 1.0994 1.5307 1.0981 1.0943 1.0958 1.0973 1.0974 1.0958 1.3799 1.3802 1.3801 1.3802 1.3948 1.0857 1.3951 1.0833 1.3949 1.0858 1.3949 1.0858 1.395 1.0869 1.3949 1.087 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 22 2 2 2 8 8 24 3 3 3 5 5 26 3 3 3 6 6 28 4 4 11 4 4 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 1 1 15 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 5 6 6 8 30 30 9 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 11 12 12 13 14 14 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 19 36 36 20 37 37 20 38 38 15 16 16 18 39 39 110.8283 110.8232 110.5938 110.0551 108.6759 108.6757 112.3863 112.4086 107.4976 111.8581 106.5915 105.584 110.7421 113.6975 110.4313 106.399 108.9154 106.4252 110.7332 111.4817 111.8783 109.195 104.4646 108.8252 111.709 108.6954 109.7472 109.498 110.4251 106.6187 111.7034 109.6016 108.7966 110.4744 109.5378 106.5797 118.9298 118.9127 122.1575 118.9144 118.9271 122.1585 118.9297 121.9365 119.1274 118.9204 123.6078 117.4546 118.9249 121.6094 119.4656 118.9129 123.0792 117.9829 119.9978 119.2006 120.8014 119.992 119.2252 120.7819 119.9964 120.0031 120.0005 120.0033 120.0184 119.977 120.0019 119.9955 120.0026 120.004 119.9994 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 30 30 30 7 7 7 30 30 30 2 2 10 10 21 21 2 2 9 9 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 12 12 4 4 11 11 4 4 14 14 4 4 13 13 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 19 19 19 19 20 20 20 20 20 20 20 20 9 10 21 9 10 21 7 22 23 7 22 23 8 24 25 8 24 25 5 26 27 5 26 27 6 28 29 6 28 29 11 12 11 12 11 12 13 14 13 14 13 14 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 20 37 20 37 20 38 20 38 1 16 1 16 1 15 1 15 18 39 18 39 17 39 17 39 172.7436 -59.9999 55.7655 49.5602 176.8167 -67.4179 -179.5649 60.7051 -58.8353 -56.2492 -175.9793 64.4803 179.579 57.7919 -64.3294 56.2603 -65.5267 172.352 -55.9152 -176.8451 66.9057 62.9809 -57.9491 -174.1982 55.9284 -66.849 176.9721 -62.9678 174.2548 58.0759 -90.0459 89.9973 142.4048 -37.5521 27.4717 -152.4851 150.018 -30.0003 -82.4446 97.5371 33.1047 -146.9136 56.587 177.0489 -65.8467 -179.3958 -58.934 58.1704 -65.0383 55.4236 172.528 -56.6114 65.6668 -177.2234 66.5087 -171.2131 -54.1034 -177.2171 -54.9389 62.1709 -179.9475 -0.8755 0.0079 179.0799 179.9481 -1.6029 -0.0073 178.4417 179.9852 0.0941 0.0041 -179.887 -179.9871 -1.8409 -0.006 178.1402 -0.0088 179.8028 -179.1073 0.7044 0.0075 179.6825 -178.5368 1.1382 -0.0033 -179.9435 179.8902 -0.05 0.0071 179.5826 -178.234 1.3415 179.9837 0.0092 0.1751 -179.7993 -179.983 -0.0086 0.3471 -179.6785 0.0046 -179.8944 179.9447 0.0458 -0.0065 179.8924 -179.5821 0.3168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11820 LenP2D= 38177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00614 0.00669 0.00786 0.00981 0.01430 0.01704 0.01862 0.02033 0.02132 0.02153 0.02156 0.02158 0.02158 0.02159 0.02164 0.02180 0.02199 0.02203 0.02257 0.02278 0.02290 0.02356 0.02528 0.02714 0.02796 0.04083 0.04424 0.04588 0.05131 0.05496 0.05601 0.05938 0.06096 0.06296 0.06663 0.07230 0.07561 0.08917 0.09031 0.09149 0.09273 0.09460 0.09604 0.12012 0.12579 0.14673 0.15436 0.15588 0.15965 0.15992 0.15996 0.16001 0.16003 0.16008 0.16030 0.16697 0.18017 0.21084 0.21761 0.21936 0.21978 0.22010 0.22704 0.23250 0.23621 0.24418 0.24968 0.25458 0.26108 0.28104 0.28635 0.29104 0.32086 0.32492 0.32910 0.33501 0.33759 0.33922 0.33981 0.34110 0.34168 0.34223 0.34326 0.34608 0.35162 0.35189 0.35257 0.35269 0.35271 0.35299 0.35321 0.35329 0.35457 0.35745 0.36767 0.39533 0.41562 0.42459 0.42880 0.43341 0.43433 0.45958 0.46239 0.46449 0.46596 0.48077 0.48478 0.48752 0.50690 0.57030 RFO step: Lambda=-1.83902550D-07. 1 2 0.00073347 0.00000027 0.00000018 0.00000001 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 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 A72 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 D108 3.45300 2.82565 2.81705 2.81873 2.80233 2.80206 1.94836 2.90632 2.90728 2.12069 2.92570 2.08442 2.12160 2.92620 2.12158 2.08574 2.08861 2.09171 2.09189 2.08859 2.67428 2.67929 2.67421 2.68015 2.67126 2.07263 2.66684 2.06983 2.67301 2.07383 2.66595 2.06979 2.65906 2.06704 2.66183 2.06730 2.66994 2.07093 2.67554 2.07111 2.07070 1.97080 1.95497 1.91354 1.93281 1.94070 1.94088 1.94095 1.95049 1.92345 1.90684 1.87313 1.86589 1.92218 1.90560 1.93374 1.91641 1.90738 1.87802 1.92503 1.93101 1.90673 1.90733 1.91764 1.87547 1.98197 1.90321 1.88423 1.91692 1.89304 1.88166 1.97943 1.88433 1.90419 1.89385 1.91786 1.88147 2.09257 2.11783 2.07147 2.09698 2.11151 2.07422 2.11600 2.08999 2.07717 2.11191 2.07538 2.09571 2.10781 2.08599 2.08937 2.10419 2.07989 2.09902 2.06866 2.11107 2.10345 2.07293 2.10940 2.10086 2.09506 2.09244 2.09567 2.09920 2.09099 2.09299 2.07909 2.07873 2.12535 2.08587 2.09860 2.09871 -3.04767 -0.91157 1.16048 1.06491 -3.08217 -1.01012 3.06731 0.96182 -1.10350 -1.02277 -3.12826 1.08960 -3.05755 1.11323 -0.94805 1.02350 -1.08891 3.13300 -0.88925 -3.03294 1.21036 1.27794 -0.86575 -2.90563 0.88690 -1.21220 3.03076 -1.28019 2.90389 0.86367 -2.54211 0.65532 1.57994 -1.50582 -0.43716 2.76027 2.27035 -0.90500 -1.85733 1.25050 0.16440 -3.01096 0.97186 3.10799 -1.12277 3.07083 -1.07622 0.97621 -1.15622 0.97991 3.03234 -0.96986 1.12383 -3.10616 1.15662 -3.03288 -0.97968 -3.07283 -0.97914 1.07406 -3.07892 0.05532 0.00831 -3.14063 3.08281 -0.07944 -0.00360 3.11733 3.10389 -0.04220 -0.00466 3.13244 -3.10937 0.04657 -0.00110 -3.12836 -0.00454 3.13952 -3.13884 0.00522 -0.00469 3.13804 -3.12539 0.01735 0.00497 -3.14105 -3.13211 0.00505 0.00657 -3.13869 3.13366 -0.01160 -3.13999 -0.00412 -0.00085 3.13502 -3.13865 0.00867 0.00181 -3.13406 0.00052 3.14076 -3.13664 0.00360 -0.00624 3.13670 3.13902 -0.00122 0.00002 0.00000 0.00008 0.00007 0.00009 0.00008 0.00006 0.00003 -0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00005 0.00001 0.00005 0.00002 0.00000 0.00001 0.00001 0.00004 0.00005 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 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0.00011 0.00006 0.00012 0.00007 0.00013 0.00019 0.00014 0.00027 0.00026 0.00002 0.00001 -0.00032 -0.00047 -0.00007 -0.00023 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00007 0.00001 0.00008 0.00002 0.00004 0.00009 0.00019 0.00024 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00005 -0.00003 0.00001 -0.00011 -0.00011 -0.00005 -0.00005 0.00006 0.00006 0.00000 0.00001 -0.00007 -0.00008 -0.00002 -0.00002 0.00006 0.00007 0.00001 0.00002 0.00014 0.00010 0.00000 0.00000 -0.00008 -0.00008 -0.00003 -0.00002 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00008 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00005 -0.00018 -0.00011 0.00022 0.00019 0.00024 -0.00015 0.00005 -0.00002 0.00005 0.00013 -0.00005 -0.00008 0.00004 -0.00001 0.00001 -0.00005 0.00010 -0.00005 -0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00003 -0.00001 0.00011 -0.00004 -0.00001 -0.00002 0.00000 0.00010 0.00000 -0.00008 -0.00001 0.00000 0.00005 -0.00009 0.00003 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00007 0.00002 0.00000 -0.00001 -0.00001 0.00009 -0.00008 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00044 0.00043 0.00038 0.00069 0.00068 0.00063 -0.00008 -0.00007 -0.00021 -0.00036 -0.00035 -0.00049 0.00015 0.00021 0.00015 0.00030 0.00036 0.00030 0.00029 0.00037 0.00034 0.00090 0.00097 0.00094 -0.00035 -0.00032 -0.00037 -0.00093 -0.00089 -0.00094 0.00051 0.00075 0.00052 0.00075 0.00048 0.00072 -0.00033 -0.00028 -0.00045 -0.00039 -0.00030 -0.00024 0.00002 -0.00005 -0.00010 0.00002 -0.00004 -0.00009 0.00011 0.00005 0.00000 0.00011 0.00018 0.00012 0.00005 0.00012 0.00006 0.00013 0.00020 0.00014 0.00028 0.00022 0.00004 -0.00001 -0.00033 -0.00051 -0.00010 -0.00027 0.00012 0.00009 0.00006 0.00003 -0.00014 -0.00015 -0.00008 -0.00010 0.00007 -0.00001 0.00012 0.00005 0.00005 0.00009 0.00023 0.00027 0.00003 -0.00004 0.00006 0.00000 0.00001 0.00005 0.00003 0.00006 -0.00011 -0.00012 -0.00004 -0.00005 0.00006 0.00007 0.00001 0.00002 -0.00010 -0.00009 -0.00004 -0.00003 0.00008 0.00007 0.00005 0.00003 3.45314 2.82575 2.81705 2.81873 2.80225 2.80197 1.94833 2.90630 2.90728 2.12069 2.92575 2.08441 2.12160 2.92628 2.12156 2.08577 2.08862 2.09170 2.09189 2.08859 2.67424 2.67933 2.67421 2.68016 2.67128 2.07263 2.66686 2.06983 2.67304 2.07384 2.66596 2.06981 2.65904 2.06702 2.66186 2.06730 2.66995 2.07093 2.67556 2.07111 2.07071 1.97084 1.95479 1.91343 1.93303 1.94089 1.94112 1.94080 1.95053 1.92343 1.90689 1.87326 1.86583 1.92211 1.90563 1.93373 1.91642 1.90732 1.87811 1.92498 1.93099 1.90672 1.90732 1.91767 1.87553 1.98195 1.90320 1.88434 1.91688 1.89302 1.88165 1.97943 1.88442 1.90419 1.89377 1.91784 1.88146 2.09262 2.11773 2.07150 2.09692 2.11157 2.07421 2.11601 2.08998 2.07718 2.11189 2.07532 2.09578 2.10783 2.08599 2.08936 2.10417 2.07999 2.09893 2.06863 2.11106 2.10349 2.07290 2.10943 2.10085 2.09504 2.09245 2.09568 2.09922 2.09098 2.09298 2.07909 2.07869 2.12540 2.08587 2.09860 2.09872 -3.04724 -0.91114 1.16086 1.06559 -3.08149 -1.00949 3.06723 0.96175 -1.10371 -1.02314 -3.12861 1.08911 -3.05740 1.11344 -0.94789 1.02380 -1.08855 3.13331 -0.88895 -3.03257 1.21070 1.27884 -0.86478 -2.90469 0.88655 -1.21252 3.03039 -1.28112 2.90300 0.86273 -2.54160 0.65607 1.58045 -1.50507 -0.43668 2.76099 2.27002 -0.90528 -1.85778 1.25011 0.16410 -3.01120 0.97187 3.10794 -1.12287 3.07085 -1.07627 0.97611 -1.15611 0.97996 3.03234 -0.96975 1.12401 -3.10604 1.15667 -3.03276 -0.97962 -3.07269 -0.97894 1.07420 -3.07865 0.05554 0.00835 -3.14064 3.08248 -0.07994 -0.00370 3.11706 3.10401 -0.04212 -0.00459 3.13247 -3.10950 0.04641 -0.00119 -3.12846 -0.00448 3.13951 -3.13872 0.00527 -0.00465 3.13813 -3.12516 0.01762 0.00500 -3.14108 -3.13205 0.00505 0.00658 -3.13865 3.13369 -0.01153 -3.14010 -0.00424 -0.00088 3.13497 -3.13859 0.00874 0.00182 -3.13403 0.00041 3.14067 -3.13668 0.00357 -0.00616 3.13677 3.13907 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000021 0.003354 0.000733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.626540e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 19 4 5 6 7 8 30 9 10 21 7 22 23 8 24 25 26 27 28 29 11 12 13 14 15 31 16 32 17 33 18 34 19 35 19 36 20 37 20 38 39 1.8273 1.4953 1.4907 1.4916 1.4829 1.4828 1.031 1.538 1.5385 1.1222 1.5482 1.103 1.1227 1.5485 1.1227 1.1037 1.1052 1.1069 1.107 1.1052 1.4152 1.4178 1.4151 1.4183 1.4136 1.0968 1.4112 1.0953 1.4145 1.0974 1.4108 1.0953 1.4071 1.0938 1.4086 1.094 1.4129 1.0959 1.4158 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 A72 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 22 2 2 2 8 8 24 3 3 3 5 5 26 3 3 3 6 6 28 4 4 11 4 4 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 1 1 15 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 5 6 6 8 30 30 9 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 11 12 12 13 14 14 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 19 36 36 20 37 37 20 38 38 15 16 16 18 39 39 112.9184 112.0116 109.6378 110.742 111.1941 111.204 111.208 111.7547 110.2058 109.2537 107.3223 106.9074 110.133 109.1826 110.7951 109.8022 109.2846 107.6023 110.2963 110.6386 109.2476 109.2817 109.8726 107.4567 113.5587 109.0462 107.9585 109.8316 108.463 107.8115 113.4129 107.964 109.1021 108.5097 109.885 107.8001 119.8956 121.3425 118.6866 120.1481 120.9804 118.8439 121.2379 119.7477 119.013 121.0036 118.9104 120.0754 120.7686 119.5186 119.7123 120.561 119.1692 120.2647 118.5254 120.9557 120.5187 118.7701 120.8596 120.3702 120.0381 119.8882 120.0732 120.2752 119.8047 119.9198 119.1231 119.1025 121.7736 119.5117 120.2408 120.2475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 30 30 30 7 7 7 30 30 30 2 2 10 10 21 21 2 2 9 9 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 12 12 4 4 11 11 4 4 14 14 4 4 13 13 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 19 19 19 19 20 20 20 20 20 20 20 9 10 21 9 10 21 7 22 23 7 22 23 8 24 25 8 24 25 5 26 27 5 26 27 6 28 29 6 28 29 11 12 11 12 11 12 13 14 13 14 13 14 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 20 37 20 37 20 38 20 38 1 16 1 16 1 15 1 15 18 39 18 39 17 39 17 -174.6189 -52.2291 66.4909 61.0147 -176.5955 -57.8755 175.7439 55.1085 -63.226 -58.6006 -179.2361 62.4295 -175.1847 63.7834 -54.319 58.6421 -62.3898 179.5078 -50.95 -173.7747 69.3487 73.2208 -49.6039 -166.4805 50.8156 -69.454 173.6498 -73.3495 166.3809 49.4847 -145.6521 37.547 90.5236 -86.2774 -25.0475 158.1515 130.0817 -51.8528 -106.417 71.6484 9.4195 -172.5151 55.6833 178.0747 -64.3298 175.9456 -61.663 55.9325 -66.2466 56.1448 173.7403 -55.5687 64.3909 -177.9698 66.2695 -173.771 -56.1317 -176.06 -56.1004 61.5389 -176.4093 3.1695 0.4763 -179.9449 176.6322 -4.5514 -0.2065 178.61 177.8398 -2.4181 -0.2668 179.4754 -178.1535 2.668 -0.0633 -179.2418 -0.2603 179.881 -179.8421 0.2991 -0.2688 179.7967 -179.0715 0.9939 0.2848 -179.9688 -179.4569 0.2895 0.3763 -179.8339 179.5457 -0.6644 -179.908 -0.2361 -0.0486 179.6233 -179.8312 0.4969 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.64829999999984 AuxInfo=1/0/N:20,17,18,13,14,11,12,15,16,7,8,5,6,10,9,19,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s9;s10;s10;s11;s12;s13;s14;s1s15s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 0.74381 1.22405 0.97428 1.00996 1.08685 0.92218 1.78388 1.80274 1.80249 0.22821 0.22738 0.22715 0.69043 0.92279 0.92235 0.53721 0.96083 0.94004 1.15936 0.83081 0.82834 0.78350 0.90855 0.91413 1.20617 0.02388 0.06634 0.35486 1.15938 0.83093 0.84562 0.71569 0.96432 1.07905 1.00383 0.12955 0.31697 0.15977 1.17426 0.81382 0.72435 0.69183 0.87969 0.85063 0.91042 0.02815 0.03582 0.22540 1.17425 0.81413 0.73166 0.61421 0.81842 0.94105 0.90866 0.06502 0.13503 0.16629 1.17425 0.81411 0.73207 0.60414 0.91951 0.82714 0.91970 0.15712 0.03297 0.17537 1.17427 0.81419 0.72979 0.63184 0.90355 0.81391 0.93981 0.16271 0.09065 0.24263 1.17426 0.81417 0.72850 0.64113 0.81217 0.91396 0.93119 0.09198 0.17566 0.22186 1.17431 0.81378 0.75459 0.37018 0.90864 0.83299 0.88497 -0.15772 0.08815 -0.19025 1.17432 0.81379 0.75483 0.38878 0.81422 0.89907 0.91151 0.11178 -0.12187 -0.19464 1.17432 0.81394 0.75239 0.52570 0.92885 0.82529 0.89369 0.06747 0.22194 0.23331 1.17432 0.81392 0.75438 0.53741 0.93457 0.82217 0.88878 0.06165 0.20158 0.18651 1.17431 0.81399 0.75029 0.53853 0.81810 0.91493 0.91762 0.21386 0.08652 0.22831 1.17430 0.81395 0.74936 0.53529 0.81082 0.92789 0.91489 0.18363 0.11698 0.20216 1.17434 0.81403 0.75038 0.51556 0.93825 0.82468 0.87420 0.07467 0.17990 0.07337 1.17434 0.81401 0.75123 0.51892 0.92537 0.82286 0.88678 -0.01353 0.18596 0.15691 1.17438 0.81409 0.75521 0.51613 0.80169 0.91761 0.90612 0.16376 0.11350 0.07670 1.17437 0.81407 0.75369 0.52363 0.80588 0.90844 0.91235 0.21794 -0.00874 0.15308 1.17436 0.81397 0.75167 0.62465 0.80140 0.88075 0.92244 -0.06294 0.19154 0.09273 1.17438 0.81412 0.75479 0.52355 0.81047 0.92173 0.89507 0.20361 0.13761 0.01637 0.52123 0.27870 0.51923 0.23214 0.51958 0.29697 0.52120 0.30824 0.51880 0.23661 0.52000 0.25737 0.51713 0.25586 0.51698 0.25650 0.52012 0.25719 0.51480 0.24567 0.52055 0.22220 0.51937 0.20988 0.52075 0.23079 0.51746 0.18229 0.51698 0.23051 0.51678 0.23115 0.52101 0.24842 0.52159 0.24560 0.52058 0.24666 -1.2322 -0.7405 -1.6512 2.1893 -136.2253 -127.7177 -117.5155 8.9763 -0.8916 -7.4611 -9.0725 -0.5649 9.6373 8.9763 -0.8916 -7.4611 -146.6679 -85.1453 -7.4992 -9.3109 -21.4353 -9.0248 -31.0291 -9.8010 -27.1540 7.7519 -5811.4564 -3468.4774 -583.3508 90.1480 -100.7283 328.5270 -45.8969 -66.9310 0.8251 -1558.6195 -980.2941 -613.1990 -90.3625 27.7294 14.8075 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 0 267.64829999999984 AuxInfo=1/0/N:20,17,18,13,14,11,12,15,16,7,8,5,6,10,9,19,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s9;s10;s10;s11;s12;s13;s14;s1s15s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905453 0.000000 9.196977 2.950494 0.000000 6.183081 1.495268 4.378710 0.000000 8.364275 1.490717 2.536006 2.488796 0.000000 6.859055 1.491605 2.533996 2.476399 2.437556 0.000000 9.220948 2.491585 1.482929 3.846211 1.548213 2.886839 0.000000 7.881022 2.495003 1.482785 3.840209 2.890988 1.548479 2.440333 0.000000 4.646811 2.502992 5.279478 1.537960 3.845671 2.976931 4.986549 4.353122 0.000000 6.794440 2.511559 5.263403 1.538466 2.919734 3.845413 4.332280 5.005546 2.508515 0.000000 4.109140 3.744915 6.427531 2.556877 4.991542 3.987200 6.227631 5.456469 1.415169 3.348609 0.000000 4.109616 2.943595 5.413489 2.577592 4.370210 3.310261 5.188033 4.334255 1.417822 3.330344 2.437046 0.000000 7.540039 3.670648 6.236692 2.560538 3.767566 4.891639 5.264241 6.121541 3.493898 1.415132 3.879622 4.536780 0.000000 6.978356 3.047751 5.571913 2.573848 3.387768 4.481995 4.482050 5.360041 3.190491 1.418275 4.216579 3.447080 2.439386 0.000000 2.796695 4.915540 7.493353 3.866670 6.264067 5.005632 7.393360 6.362652 2.464896 4.565030 1.413570 2.829054 5.108289 5.198371 0.000000 2.797613 4.326018 6.630341 3.877126 5.772691 4.474044 6.529039 5.415608 2.462330 4.550247 2.824227 1.411233 5.627667 4.590011 2.459961 0.000000 8.360344 4.854345 7.302938 3.867160 4.774959 6.183324 6.160811 7.309212 4.682422 2.459964 5.033449 5.548748 1.414495 2.823094 6.114247 6.549450 0.000000 7.858701 4.395277 6.735719 3.871520 4.473119 5.858466 5.498272 6.676979 4.458116 2.456916 5.297394 4.696603 2.818388 1.410762 6.190619 5.681071 2.443686 0.000000 1.827251 5.123231 7.558741 4.356071 6.566295 5.184524 7.498106 6.323642 2.819561 5.033456 2.424436 2.426760 5.843327 5.329613 1.407113 1.408582 6.773602 6.335973 0.000000 8.509014 5.151422 7.525634 4.383673 5.074807 6.595139 6.266204 7.553054 5.080073 2.845702 5.647417 5.618971 2.449043 2.451295 6.599449 6.576133 1.412873 1.415836 6.995270 0.000000 6.611172 2.157397 4.635844 1.122222 2.812301 2.726823 4.239629 4.184929 2.156961 2.151855 2.629569 3.439797 2.586790 3.457419 4.034012 4.604827 3.999443 4.607370 4.816138 4.828598 0.000000 8.618427 2.125904 3.473094 2.696658 1.103026 3.395454 2.184192 3.887002 4.098673 2.493362 5.242129 4.613815 3.234967 2.723349 6.519307 6.018172 3.994603 3.583635 6.821072 4.144921 3.137805 0.000000 8.817581 2.161262 2.849380 2.793707 1.122700 2.724926 2.192151 3.314702 4.232468 3.311765 5.149613 5.019347 3.806003 4.106248 6.498987 6.391378 4.884084 5.114548 7.004864 5.453688 2.651308 1.796137 0.000000 7.347410 2.160053 2.847099 2.780321 2.722468 1.122691 3.309807 2.192340 3.429106 4.176856 4.142236 4.092091 4.955799 5.076865 5.246197 5.200547 6.311464 6.401549 5.676723 6.936604 2.554890 3.729142 2.526334 0.000000 5.873314 2.128032 3.472974 2.675608 3.396442 1.103726 3.885024 2.185852 2.550436 4.133064 3.436365 2.676222 5.229210 4.729856 4.226742 3.623003 6.536897 6.139639 4.282116 6.926370 3.001280 4.231710 3.731370 1.795020 0.000000 10.276336 3.447338 2.119046 4.663442 2.186225 3.878395 1.105246 3.392001 5.934079 4.950455 7.129692 6.224379 5.684566 5.089518 8.356041 7.586959 6.443990 5.916372 8.530913 6.551141 4.933172 2.531645 2.497721 4.107540 4.923487 0.000000 9.060915 2.757754 2.106293 4.120000 2.169696 3.313966 1.106884 2.742474 5.080247 4.451027 6.429437 5.004743 5.539572 4.257704 7.487446 6.290604 6.315866 5.218031 7.404057 6.180975 4.756427 2.474382 3.096452 4.010950 4.128090 1.787509 0.000000 7.608371 2.762782 2.106309 4.115814 3.319590 2.170610 2.743482 1.106979 4.423610 5.145633 5.641602 4.057605 6.405457 5.223381 6.409994 5.052019 7.501495 6.513423 6.137740 7.552090 4.706483 4.131095 4.016694 3.097151 2.477899 3.751472 2.581055 0.000000 8.124422 3.450514 2.119625 4.653338 3.881825 2.187135 3.392379 1.105233 4.998016 5.945513 5.937066 4.969026 7.010762 6.388742 6.731458 5.880529 8.259430 7.731508 6.687459 8.579751 4.849955 4.925166 4.111657 2.498653 2.533288 4.214752 3.751481 1.787447 0.000000 9.711395 3.442826 1.031026 4.718459 2.876369 2.875102 2.089881 2.089871 5.706795 5.655351 6.715651 6.038889 6.456782 6.160331 7.839095 7.256797 7.565448 7.306219 8.054827 7.946909 4.733110 3.859781 2.776908 2.775156 3.859395 2.371931 2.971147 2.971116 2.372159 0.000000 4.965767 4.069673 6.684339 2.753137 5.101981 4.319018 6.456675 5.858305 2.178516 3.445612 1.096786 3.433945 3.597156 4.566585 2.169106 3.920992 4.781367 5.548066 3.416316 5.642343 2.388245 5.335628 5.033228 4.203988 3.954412 7.254859 6.813415 6.216883 6.315071 6.823642 0.000000 4.974796 2.624735 4.800601 2.771550 3.938195 3.110110 4.511744 3.812210 2.170583 3.409018 3.426334 1.095305 4.770482 3.219973 3.924207 2.177274 5.708917 4.489493 3.423836 5.597707 3.786251 4.161761 4.771910 4.088083 2.684095 5.556839 4.154049 3.333202 4.562481 5.558106 4.335064 0.000000 7.705670 3.936922 6.375239 2.754627 4.025285 4.918405 5.566980 6.245185 3.683312 2.176531 3.787738 4.936027 1.097426 3.434804 5.071702 5.984952 2.178055 3.915782 6.017333 3.441196 2.311267 3.715616 3.768975 4.740226 5.257906 5.958631 6.024899 6.692673 7.022536 6.434062 3.216442 5.302305 0.000000 6.697704 2.828173 5.156535 2.768372 3.362487 4.157587 4.166307 4.833741 3.149765 2.173797 4.377460 2.976203 3.429895 1.095285 5.229151 4.115437 3.918338 2.178861 5.096659 3.444917 3.827100 2.886911 4.284582 4.954221 4.327706 4.901422 3.728070 4.501766 5.864436 5.885710 4.937631 2.458572 4.336767 0.000000 2.925897 5.872309 8.418003 4.743036 7.167680 5.901420 8.350696 7.292884 3.458135 5.380859 2.187533 3.922859 5.708791 6.100278 1.093829 3.448448 6.656498 6.997108 2.177072 7.249188 4.725998 7.420312 7.293125 6.001739 5.129082 9.284427 8.508020 7.410062 7.588962 8.686508 2.508253 5.018005 5.533405 6.230008 0.000000 2.924182 4.987962 7.025357 4.760079 6.399734 5.093135 6.964664 5.787683 3.456258 5.360949 3.918158 2.184523 6.516917 5.168884 3.447323 1.093970 7.353851 6.188821 2.176932 7.213984 5.573820 6.632842 7.125436 5.932669 4.236039 8.035982 6.579001 5.236912 6.216653 7.743069 5.014904 2.521339 6.963222 4.521902 4.346125 0.000000 9.077363 5.776125 8.137628 4.738205 5.608225 7.036867 7.010287 8.200449 5.545186 3.449431 5.703353 6.511542 2.178683 3.918968 6.757845 7.459474 1.095889 3.439095 7.545626 2.179212 4.670720 4.851920 5.551084 7.037147 7.407789 7.200069 7.252739 8.471873 9.114780 8.303500 5.281487 6.744969 2.504528 5.014198 7.163937 8.305553 0.000000 8.242340 5.083594 7.218850 4.746915 5.149876 6.527077 5.953798 7.181337 5.207890 3.447198 6.115146 5.185661 3.914361 2.174503 6.881384 6.063781 3.437678 1.095982 6.837059 2.180306 5.581025 4.245866 5.911908 7.183686 6.779358 6.347144 5.488111 6.869564 8.253745 7.883547 6.480528 4.837036 5.011751 2.507564 7.720421 6.398076 4.346479 0.000000 9.316889 6.216652 8.491260 5.479377 6.059107 7.672727 7.175211 8.584239 6.134734 3.941470 6.645982 6.615815 3.443524 3.444457 7.523728 7.498647 2.180907 2.183649 7.894577 1.095769 5.901848 5.072157 6.426542 8.015600 8.011664 7.371304 7.043412 8.550914 9.626382 8.915432 6.621106 6.575349 4.347562 4.351061 8.120600 8.081811 2.513901 2.514478 0.000000 0.3593364 0.2062428 0.1470375 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= 236 236 237 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11774 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.10D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 237 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1227.25018306021 -1227.34757839025 -0.097395330042 -1227.55052949526 -0.202951105010 -1227.55501217612 -0.004482680858 -1227.58342859025 -0.028416414132 -1227.58438560228 -0.000957012031 -1227.58444352142 -0.000057919140 -1227.58446000151 -0.000016480084 -1227.58434932555 0.000110675956 -1227.58434944125 -0.000000115697 -1227.58434969388 -0.000000252628 -1227.58434992250 -0.000000228628 -1227.58434994173 -0.000000019229 -1227.58434994248 -0.000000000747 -1227.58434994267 -0.000000000189 -1227.58434994270 -0.000000000029 -1227.58434994 16 1.223794144515e+03 -6.137763542581e+03 2.055963181625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.84768951e-01 -2.91321504e-01 -6.49649757e-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 17 7 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 1 1 1 1 1 1 1 0.046143334 -0.001340766 0.008545401 0.000691065 0.000449776 0.012509803 -0.006918163 0.010988761 0.009273513 0.002103588 -0.011257952 -0.007478422 -0.011710098 0.004136473 0.008992160 0.001313841 0.011109102 0.021925562 -0.005307345 0.000433024 -0.003430718 0.000489168 0.004828685 -0.003623522 -0.043332419 -0.002777962 -0.004991585 0.015390606 0.038634546 -0.004382507 0.017350517 0.002330348 -0.008697225 0.015420690 -0.005396099 0.016096642 -0.000646639 -0.014418848 -0.011551436 -0.010035946 -0.010764331 0.023172840 0.008940106 0.008436930 -0.011402995 0.004304319 -0.006830039 0.012137697 0.001353099 -0.010115487 -0.009317821 -0.005158458 -0.003115735 0.010016361 -0.029733298 0.000775811 -0.005637665 -0.006802456 -0.012457986 0.003129072 0.000928586 0.001683330 -0.015022208 0.004292555 -0.010299081 0.001813779 -0.000882462 0.002379549 -0.015207697 0.001521123 0.002808380 -0.014613363 0.006568966 -0.008089459 -0.001891509 -0.006554423 -0.000123258 -0.002579951 0.002465382 -0.000515868 0.005507905 -0.001245056 -0.003069868 0.004981422 0.004042777 0.005578247 -0.001917019 -0.002910061 0.006561212 -0.009797221 -0.003613676 0.002287562 -0.004182755 -0.007901886 -0.002682510 -0.000163858 0.003664641 0.003405255 -0.005482928 0.002232132 0.009341554 -0.001270126 0.005738666 0.001920699 -0.001937390 0.004389252 -0.002336932 0.003779827 -0.000014044 -0.005268794 -0.004378657 -0.003411184 -0.001196570 0.005958066 -0.003166799 -0.006031700 0.001118527 0.046143334 0.010565477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1227.61092506048 -1227.61132347591 -0.000398415430 -1227.61132122087 0.000002255037 -1227.61132579503 -0.000004574159 -1227.61125880364 0.000066991391 -1227.61125858452 0.000000219118 -1227.61125910655 -0.000000522026 -1227.61125941122 -0.000000304672 -1227.61125943104 -0.000000019817 -1227.61125943147 -0.000000000428 -1227.61125943157 -0.000000000101 -1227.61125943158 -0.000000000012 -1227.61125943 12 1.222296885116e+03 -6.073162244995e+03 2.024624274847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700006 -13.998491 -13.978099 -9.966610 -9.945341 -9.923444 -9.921374 -9.920319 -9.919152 -9.917785 -9.917149 -9.916743 -9.916257 -9.915283 -9.913863 -9.910531 -9.909578 -9.909362 -9.909270 -9.905621 -9.179032 -7.004724 -6.991101 -6.990774 -0.858814 -0.815519 -0.805812 -0.778562 -0.761130 -0.708165 -0.690004 -0.687945 -0.677452 -0.669419 -0.628845 -0.582475 -0.575855 -0.564898 -0.548129 -0.539207 -0.523739 -0.508897 -0.468286 -0.463665 -0.451551 -0.425957 -0.416798 -0.416063 -0.408356 -0.404963 -0.400904 -0.396882 -0.391955 -0.387401 -0.375886 -0.364130 -0.361523 -0.352830 -0.344709 -0.342812 -0.329830 -0.317774 -0.315727 -0.308580 -0.307806 -0.304166 -0.299539 -0.291939 -0.280375 -0.266263 -0.239145 -0.229532 -0.229172 -0.211853 -0.181787 -0.162772 -0.056163 -0.052563 -0.039022 -0.031907 -0.012639 0.068103 0.076695 0.082451 0.087935 0.093535 0.095748 0.098636 0.106711 0.115501 0.118817 0.125114 0.127775 0.135041 0.138643 0.144782 0.149080 0.152419 0.156601 0.162512 0.164131 0.171973 0.177031 0.182232 0.187803 0.191513 0.195530 0.201226 0.204250 0.206390 0.215101 0.224458 0.234563 0.237617 0.243607 0.263393 0.270390 0.272313 0.279713 0.284911 0.292483 0.297908 0.301113 0.305785 0.313963 0.319268 0.324475 0.334743 0.337633 0.343279 0.345856 0.347855 0.358983 0.362188 0.365169 0.367176 0.376843 0.382121 0.388610 0.391059 0.397177 0.403314 0.409549 0.413637 0.415115 0.419796 0.429105 0.440000 0.444212 0.453298 0.467308 0.476964 0.480260 0.493830 0.496835 0.519716 0.521896 0.530773 0.546065 0.562467 0.570870 0.594560 0.607422 0.609723 0.616378 0.620341 0.627950 0.632320 0.635901 0.641562 0.670008 0.682395 0.695401 0.705337 0.711151 0.739423 0.751195 0.778479 0.784723 0.810245 0.833625 0.847996 0.852542 0.877675 0.889734 0.903164 0.911312 0.917436 0.923141 0.940965 0.959377 0.971577 0.976004 0.981466 1.024313 1.029795 1.035386 1.040498 1.065593 1.075669 1.080914 1.106796 1.108672 1.115568 1.135083 1.153444 1.160371 1.184340 1.194036 1.200485 1.219282 1.236892 1.281054 1.303427 1.331960 1.369654 1.387720 1.470951 1.500929 1.511358 1.515183 1.640157 5.877983 5.908891 5.913801 8.808367 22.289437 22.374275 22.504777 22.525636 22.555720 22.559157 22.569683 22.587872 22.617214 22.630351 22.656166 22.675111 22.688167 22.689686 22.704599 22.765149 22.795400 31.499372 31.565013 217.709761 137.016900 22.048915 22.049329 15.956612 15.957300 15.954459 15.954722 15.954563 15.954488 15.954575 15.958323 15.957020 15.958213 15.957118 15.954123 15.955734 15.955527 15.955079 15.955999 15.954168 21.398074 20.479144 20.497473 20.497495 1.639613 1.727501 1.926582 1.546129 2.214802 1.733413 1.588727 1.502344 1.610651 1.829098 1.732023 1.606510 1.487857 1.442331 1.468642 1.580262 1.409194 1.276764 1.086883 1.189030 1.227590 1.386150 1.340642 1.431933 1.274336 1.197662 1.259822 1.267956 1.332862 1.191012 1.203428 1.571431 1.294515 1.282427 1.234812 1.320016 1.314560 1.359246 1.294504 1.310091 1.260103 1.343645 1.348597 1.557794 1.746172 2.374296 1.134520 1.252580 1.261064 1.528751 1.667506 1.744706 1.466862 1.372390 1.409213 1.532369 2.645106 1.338387 1.535589 1.341255 1.194127 1.306217 1.450805 1.421374 1.370333 1.266554 1.183347 1.185040 1.163229 1.251269 1.324712 1.098845 1.431255 1.192072 1.477705 1.346523 1.462345 1.356084 1.346506 1.590314 1.260184 1.271369 1.337148 1.307158 1.217440 1.360625 1.208078 1.194134 1.441531 1.433451 1.559645 1.294325 1.319484 1.431257 1.420970 1.438714 1.463606 1.369239 1.528246 1.530586 1.804396 1.638419 1.515557 1.558423 1.901175 1.540448 1.898390 1.560326 1.500685 1.667901 2.301748 1.775648 2.094893 1.764526 1.904339 1.922530 1.936797 1.979790 1.758964 2.120673 1.998157 2.205274 1.658282 2.219330 2.243274 2.018490 1.873256 2.241478 2.019541 2.122139 1.926774 1.965560 2.437797 2.366429 2.008109 1.742636 1.881434 2.257188 2.464762 2.568800 2.643896 2.169963 2.624252 2.730917 2.456604 2.310762 2.151946 2.197020 3.008563 2.414339 2.664287 2.503233 2.438585 2.599513 2.601564 2.672136 2.735488 2.474140 2.164260 2.788938 2.570107 2.804207 2.839091 2.949446 3.030265 2.954430 2.932036 2.983430 2.943417 2.928283 2.929551 2.892922 2.888306 3.063729 3.108962 3.013631 2.981583 2.673156 2.851051 2.756643 2.704243 2.861389 2.663266 2.754162 2.686543 2.661925 2.879804 2.935926 2.924847 2.779673 2.908558 2.787658 2.863804 3.058210 3.448200 2.959149 3.029167 4.050546 16.519495 16.515712 16.580515 34.859131 57.407963 57.404799 57.408360 57.408554 57.406439 57.406646 57.407700 57.413383 57.377511 57.396071 57.394580 57.392112 57.391257 57.398163 57.398485 57.383442 57.387136 80.073359 80.071404 561.917557 1.222296885116D+03 PT8256.900S 2017-04-16T18:50:59.000+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 34 35 36 37 38 39 Cl N 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 H H H H H H H -0.006641 -0.075955 -0.205108 -0.334373 -0.368716 -0.356371 -0.503345 -0.504890 0.520366 0.448231 -0.436893 -0.375302 -0.456453 -0.429271 -0.219378 -0.222843 -0.239185 -0.254727 -0.190567 -0.251699 0.200075 0.248628 0.183449 0.170560 0.244589 0.222630 0.227009 0.226523 0.222692 0.239537 0.257256 0.270745 0.248454 0.300246 0.252509 0.252063 0.230576 0.232816 0.232763 0.00000 -9.92344 -9.92137 -9.92032 -9.91915 -9.91778 -9.91715 -9.91674 -9.91626 -9.91528 -9.91386 -9.91053 -9.90958 -9.90936 -9.90927 -9.90562 -9.17903 -7.00472 -6.99110 -6.99077 -0.85881 -0.81552 -0.80581 -0.77856 -0.76113 -0.70816 -0.69000 -0.68794 -0.67745 -0.66942 -0.62885 -0.58247 -0.57585 -0.56490 -0.54813 -0.53921 -0.52374 -0.50890 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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 0.74383 1.22403 0.97455 1.01045 1.08702 0.92770 1.78371 1.80227 1.80160 0.22882 0.22792 0.22744 0.68065 0.91105 0.90816 0.60386 0.97896 0.94157 1.15945 0.83079 0.82770 0.81294 0.90478 0.89921 1.19046 0.05361 0.07802 0.38796 1.15941 0.83096 0.84324 0.72732 0.93879 1.01110 1.08061 0.12713 0.24652 0.27062 1.17434 0.81389 0.72275 0.70972 0.86157 0.83858 0.90297 0.05311 0.03433 0.20625 1.17433 0.81414 0.73107 0.62899 0.79086 0.93791 0.90415 0.04672 0.14175 0.16524 1.17433 0.81414 0.73105 0.62858 0.92132 0.80684 0.90411 0.16313 0.02629 0.17068 1.17432 0.81421 0.72968 0.63986 0.90768 0.79893 0.92611 0.18047 0.08606 0.21591 1.17432 0.81422 0.72981 0.63944 0.79223 0.91444 0.92590 0.08010 0.18615 0.21655 1.17440 0.81389 0.75358 0.41890 0.89263 0.77829 0.90911 -0.14193 0.20373 -0.27373 1.17441 0.81387 0.75319 0.41909 0.78337 0.87364 0.92110 0.17337 -0.09953 -0.27646 1.17438 0.81403 0.75154 0.55978 0.90818 0.77477 0.93107 0.07210 0.22973 0.21583 1.17437 0.81399 0.75164 0.55470 0.92353 0.77257 0.91998 0.07161 0.23364 0.14116 1.17439 0.81404 0.75128 0.55582 0.78932 0.89524 0.92893 0.22174 0.11638 0.20494 1.17437 0.81399 0.75147 0.55258 0.78553 0.90142 0.92968 0.19634 0.08276 0.15818 1.17438 0.81408 0.75250 0.52482 0.92874 0.78354 0.90482 0.09402 0.22956 0.00193 1.17438 0.81406 0.75147 0.53345 0.90686 0.77964 0.93180 -0.02215 0.21599 0.14294 1.17442 0.81414 0.75509 0.52400 0.78046 0.89427 0.92875 0.21183 0.08617 0.05453 1.17441 0.81412 0.75446 0.53143 0.77998 0.88983 0.93471 0.20949 0.03719 0.11462 1.17452 0.81398 0.75053 0.65628 0.75924 0.83542 0.93435 -0.03613 0.23437 -0.00802 1.17442 0.81416 0.75500 0.54103 0.78478 0.90730 0.90973 0.22824 0.15382 -0.02475 0.51250 0.28972 0.51442 0.24793 0.51051 0.31626 0.51030 0.31354 0.51502 0.25074 0.51533 0.26739 0.51309 0.26809 0.51316 0.26872 0.51528 0.26661 0.50695 0.24525 0.51521 0.25173 0.51204 0.22101 0.51647 0.25600 0.51479 0.24234 0.51183 0.23591 0.51197 0.23505 0.51612 0.25887 0.51607 0.25806 0.51576 0.25539 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 Cl N 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 H H H H H H H -0.063602 -0.144891 -0.235702 -0.317498 -0.335155 -0.340472 -0.473223 -0.473163 0.471116 0.463964 -0.431403 -0.357191 -0.452071 -0.346323 -0.208368 -0.228446 -0.223644 -0.240224 -0.114530 -0.243732 0.197780 0.237652 0.173228 0.176161 0.234238 0.217280 0.218812 0.218112 0.218110 0.247803 0.233060 0.266956 0.227527 0.242873 0.252259 0.252976 0.225010 0.225866 0.228856 0.00000 -8.34025223e-01 -1.48892631e-01 -8.70626931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1199 -0.3784 -2.2129 3.0877 -139.3264 -126.8054 -115.9156 7.6851 0.0657 -3.8871 -11.9773 0.5437 11.4336 7.6851 0.0657 -3.8871 -168.6572 -51.3723 -22.4605 -37.7133 -17.3369 -37.1091 -26.8049 -16.3985 -36.5805 26.8405 -6041.7689 -3349.8974 -754.5357 182.8039 -313.5046 421.0528 -265.9186 -224.4726 -127.8927 -1560.3626 -1044.2169 -681.3373 -86.2604 12.2176 88.0967 0 -1227.6112594 5.423E-9 3.802E-5 -8.9048179,0.4042501,8.5005678,5.7136517,0.048827,-2.8899938 C01 [X(C17H19Cl1N2)] -0.8340252 -0.1488926 -0.8706269 @ 0.000022998 0.000002647 0.000004419 0.000113571 -0.000030221 0.000133828 0.000044469 -0.000073507 -0.000084280 -0.000102122 -0.000081334 0.000025007 -0.000061178 0.000005687 -0.000007268 -0.000027187 0.000062342 -0.000101622 -0.000045908 -0.000052295 0.000059561 0.000026121 0.000015626 0.000048121 0.000029002 0.000087980 0.000033505 0.000017948 0.000054131 -0.000039337 0.000059746 -0.000036347 0.000018923 -0.000036405 -0.000069597 -0.000016297 -0.000017118 0.000008880 -0.000001500 0.000040296 -0.000040439 -0.000007146 -0.000049716 -0.000006830 -0.000067846 0.000034456 0.000003925 0.000016618 0.000009703 0.000001017 -0.000028274 0.000014745 -0.000005379 0.000001813 0.000001516 0.000013896 0.000025817 -0.000007983 -0.000016724 0.000015736 0.000027353 0.000005749 -0.000016784 -0.000010711 -0.000010500 0.000007804 -0.000007117 0.000000753 -0.000010329 -0.000016588 -0.000006354 0.000005068 0.000031773 0.000000883 0.000012949 -0.000005143 -0.000028613 -0.000012475 -0.000010001 -0.000011835 -0.000007999 0.000022422 0.000020184 -0.000002561 0.000020191 -0.000017627 -0.000018173 -0.000078343 0.000119931 0.000009187 0.000004169 0.000014466 -0.000016700 -0.000026841 0.000025577 -0.000012025 0.000012796 -0.000002141 -0.000010940 -0.000027106 0.000035895 0.000037936 -0.000011447 0.000012142 -0.000006465 0.000005708 -0.000005397 0.000002787 0.000006651 0.000000057 0.000000029 0.000001694 0.000001008 0.000007894 -0.000006412 0.000002364 0.000001019 267.64829999999984 AuxInfo=1/0/N:20,17,18,13,14,11,12,15,16,7,8,5,6,10,9,19,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s9;s10;s10;s11;s12;s13;s14;s1s15s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000009340 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64829999999984 0 1 AuxInfo=1/0/N:20,17,18,13,14,11,12,15,16,7,8,5,6,10,9,19,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s9;s10;s10;s11;s12;s13;s14;s1s15s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9248.inp" -scrdir="/scratch/" chk=000009340-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 000009340 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 35 14 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 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 2 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 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 (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| 0.000258 0.000056 0.062819 0.027511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.578165e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.6298666662 246 568 246 76 76 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 39 39 39 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 0 267.64829999999984 AuxInfo=1/0/N:20,17,18,13,14,11,12,15,16,7,8,5,6,10,9,19,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s9;s10;s10;s11;s12;s13;s14;s1s15s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905452 0.000000 9.196977 2.950494 0.000000 6.183081 1.495268 4.378710 0.000000 8.364275 1.490717 2.536007 2.488796 0.000000 6.859054 1.491604 2.533997 2.476399 2.437556 0.000000 9.220947 2.491585 1.482929 3.846211 1.548213 2.886838 0.000000 7.881022 2.495002 1.482784 3.840209 2.890988 1.548479 2.440333 0.000000 4.646810 2.502992 5.279478 1.537960 3.845670 2.976931 4.986548 4.353122 0.000000 6.794440 2.511559 5.263403 1.538466 2.919733 3.845413 4.332280 5.005546 2.508515 0.000000 4.109140 3.744915 6.427531 2.556877 4.991542 3.987199 6.227631 5.456468 1.415170 3.348609 0.000000 4.109616 2.943595 5.413490 2.577592 4.370210 3.310261 5.188033 4.334255 1.417821 3.330345 2.437046 0.000000 7.540039 3.670649 6.236692 2.560537 3.767565 4.891638 5.264241 6.121541 3.493897 1.415132 3.879622 4.536779 0.000000 6.978356 3.047752 5.571913 2.573848 3.387768 4.481994 4.482050 5.360041 3.190491 1.418275 4.216579 3.447080 2.439386 0.000000 2.796695 4.915540 7.493353 3.866671 6.264067 5.005632 7.393360 6.362652 2.464897 4.565031 1.413570 2.829053 5.108289 5.198372 0.000000 2.797613 4.326017 6.630340 3.877126 5.772690 4.474043 6.529038 5.415608 2.462330 4.550247 2.824227 1.411233 5.627667 4.590011 2.459962 0.000000 8.360344 4.854345 7.302938 3.867160 4.774959 6.183324 6.160811 7.309212 4.682423 2.459964 5.033450 5.548749 1.414496 2.823094 6.114248 6.549450 0.000000 7.858701 4.395277 6.735718 3.871519 4.473118 5.858465 5.498271 6.676978 4.458115 2.456916 5.297394 4.696602 2.818388 1.410762 6.190619 5.681071 2.443685 0.000000 1.827250 5.123231 7.558741 4.356071 6.566295 5.184524 7.498106 6.323643 2.819561 5.033456 2.424436 2.426759 5.843327 5.329614 1.407114 1.408583 6.773603 6.335973 0.000000 8.509014 5.151423 7.525634 4.383673 5.074806 6.595138 6.266204 7.553054 5.080072 2.845702 5.647417 5.618971 2.449043 2.451295 6.599450 6.576133 1.412872 1.415837 6.995270 0.000000 6.611171 2.157398 4.635845 1.122223 2.812301 2.726823 4.239629 4.184929 2.156962 2.151855 2.629568 3.439797 2.586790 3.457420 4.034012 4.604827 3.999444 4.607370 4.816138 4.828598 0.000000 8.618427 2.125905 3.473094 2.696659 1.103026 3.395454 2.184191 3.887002 4.098673 2.493362 5.242130 4.613816 3.234967 2.723349 6.519307 6.018172 3.994604 3.583635 6.821072 4.144921 3.137806 0.000000 8.817581 2.161264 2.849380 2.793708 1.122701 2.724926 2.192151 3.314702 4.232469 3.311766 5.149614 5.019348 3.806004 4.106249 6.498987 6.391378 4.884085 5.114548 7.004865 5.453688 2.651309 1.796138 0.000000 7.347409 2.160052 2.847099 2.780321 2.722468 1.122691 3.309806 2.192339 3.429106 4.176856 4.142236 4.092091 4.955799 5.076864 5.246197 5.200547 6.311464 6.401548 5.676723 6.936604 2.554891 3.729142 2.526334 0.000000 5.873314 2.128032 3.472974 2.675608 3.396442 1.103726 3.885023 2.185851 2.550437 4.133064 3.436365 2.676222 5.229209 4.729856 4.226742 3.623003 6.536898 6.139638 4.282117 6.926370 3.001281 4.231710 3.731370 1.795020 0.000000 10.276336 3.447338 2.119047 4.663442 2.186225 3.878396 1.105247 3.392001 5.934079 4.950455 7.129692 6.224380 5.684566 5.089518 8.356042 7.586959 6.443990 5.916372 8.530914 6.551140 4.933173 2.531645 2.497721 4.107541 4.923488 0.000000 9.060914 2.757754 2.106293 4.120000 2.169696 3.313966 1.106884 2.742474 5.080247 4.451027 6.429437 5.004744 5.539572 4.257703 7.487447 6.290604 6.315866 5.218030 7.404057 6.180974 4.756427 2.474381 3.096452 4.010950 4.128090 1.787509 0.000000 7.608371 2.762781 2.106309 4.115814 3.319590 2.170610 2.743482 1.106980 4.423610 5.145633 5.641602 4.057606 6.405456 5.223380 6.409994 5.052018 7.501495 6.513423 6.137740 7.552090 4.706484 4.131095 4.016695 3.097151 2.477898 3.751472 2.581055 0.000000 8.124422 3.450513 2.119625 4.653338 3.881825 2.187135 3.392379 1.105233 4.998016 5.945512 5.937066 4.969026 7.010762 6.388742 6.731458 5.880529 8.259430 7.731507 6.687459 8.579751 4.849955 4.925165 4.111657 2.498653 2.533288 4.214752 3.751481 1.787447 0.000000 9.711394 3.442826 1.031026 4.718460 2.876370 2.875102 2.089881 2.089871 5.706795 5.655351 6.715651 6.038889 6.456782 6.160332 7.839095 7.256797 7.565448 7.306218 8.054827 7.946909 4.733111 3.859781 2.776908 2.775157 3.859395 2.371931 2.971147 2.971116 2.372159 0.000000 4.965766 4.069672 6.684339 2.753136 5.101980 4.319017 6.456674 5.858305 2.178515 3.445612 1.096786 3.433945 3.597156 4.566585 2.169106 3.920992 4.781367 5.548065 3.416316 5.642343 2.388245 5.335628 5.033229 4.203988 3.954412 7.254859 6.813415 6.216882 6.315071 6.823642 0.000000 4.974796 2.624734 4.800601 2.771551 3.938194 3.110109 4.511744 3.812209 2.170582 3.409019 3.426334 1.095306 4.770482 3.219974 3.924208 2.177274 5.708917 4.489493 3.423836 5.597708 3.786252 4.161761 4.771910 4.088082 2.684094 5.556839 4.154049 3.333201 4.562480 5.558106 4.335064 0.000000 7.705670 3.936922 6.375239 2.754626 4.025284 4.918404 5.566979 6.245185 3.683312 2.176531 3.787739 4.936027 1.097426 3.434804 5.071702 5.984952 2.178056 3.915782 6.017334 3.441196 2.311266 3.715616 3.768975 4.740226 5.257906 5.958631 6.024899 6.692673 7.022535 6.434062 3.216442 5.302305 0.000000 6.697704 2.828173 5.156536 2.768372 3.362486 4.157587 4.166307 4.833741 3.149765 2.173797 4.377460 2.976204 3.429895 1.095285 5.229152 4.115437 3.918337 2.178861 5.096660 3.444916 3.827100 2.886911 4.284583 4.954221 4.327706 4.901422 3.728070 4.501766 5.864436 5.885710 4.937631 2.458573 4.336767 0.000000 2.925897 5.872309 8.418003 4.743035 7.167680 5.901419 8.350695 7.292883 3.458135 5.380859 2.187532 3.922859 5.708790 6.100278 1.093829 3.448449 6.656498 6.997107 2.177072 7.249188 4.725997 7.420312 7.293125 6.001739 5.129082 9.284427 8.508020 7.410062 7.588961 8.686509 2.508253 5.018005 5.533405 6.230008 0.000000 2.924181 4.987962 7.025357 4.760079 6.399733 5.093135 6.964664 5.787683 3.456258 5.360950 3.918158 2.184523 6.516917 5.168884 3.447323 1.093970 7.353852 6.188821 2.176932 7.213985 5.573820 6.632842 7.125437 5.932669 4.236039 8.035982 6.579002 5.236912 6.216653 7.743070 5.014904 2.521339 6.963222 4.521903 4.346125 0.000000 9.077363 5.776126 8.137629 4.738205 5.608225 7.036867 7.010288 8.200449 5.545186 3.449431 5.703353 6.511542 2.178683 3.918968 6.757845 7.459474 1.095889 3.439095 7.545626 2.179212 4.670720 4.851921 5.551084 7.037147 7.407789 7.200069 7.252739 8.471873 9.114779 8.303500 5.281487 6.744969 2.504528 5.014198 7.163937 8.305553 0.000000 8.242341 5.083595 7.218850 4.746915 5.149875 6.527076 5.953798 7.181337 5.207889 3.447199 6.115147 5.185662 3.914361 2.174503 6.881385 6.063781 3.437677 1.095983 6.837059 2.180306 5.581025 4.245866 5.911909 7.183686 6.779358 6.347144 5.488111 6.869564 8.253745 7.883547 6.480528 4.837037 5.011751 2.507564 7.720421 6.398077 4.346479 0.000000 9.316889 6.216652 8.491260 5.479376 6.059106 7.672727 7.175211 8.584238 6.134733 3.941469 6.645982 6.615815 3.443524 3.444457 7.523729 7.498647 2.180907 2.183649 7.894576 1.095769 5.901848 5.072157 6.426542 8.015600 8.011663 7.371304 7.043411 8.550913 9.626381 8.915432 6.621106 6.575349 4.347562 4.351060 8.120599 8.081811 2.513901 2.514477 0.000000 C17H19ClN2 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 0 267.64829999999984 AuxInfo=1/0/N:20,17,18,13,14,11,12,15,16,7,8,5,6,10,9,19,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:39ClNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s9;s10;s10;s11;s12;s13;s14;s1s15s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3593364 0.2062428 0.1470375 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= 13203 NPrTT= 66179 LenC2= 11774 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.10D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1227.31711211783 -1227.39995062385 -0.082838506021 -1227.58589558831 -0.185944964465 -1227.58428820173 0.001607386582 -1227.60976402513 -0.025475823402 -1227.61097996397 -0.001215938834 -1227.61104955112 -0.000069587157 -1227.61106893494 -0.000019383813 -1227.61118935019 -0.000120415257 -1227.61118928624 0.000000063959 -1227.61118966815 -0.000000381919 -1227.61118985060 -0.000000182446 -1227.61118988146 -0.000000030864 -1227.61118988232 -0.000000000856 -1227.61118988250 -0.000000000179 -1227.61118988248 0.000000000019 -1227.61118988248 -0.000000000003 -1227.61118988 17 1.222297079722e+03 -6.073162402298e+03 2.024624266027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256287. IVT= 204028 IEndB= 204028 NGot= 2818572288 MDV= 2356850490 LenX= 2356850490 LenY= 2356789533 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063738. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.29D+02 8.29D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 5.68D+01 1.36D+00. 117 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.06D-01 1.22D-01. 117 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.61D-04 3.92D-03. 76 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.06D-07 2.62D-05. 7 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 8.39D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.28D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.686 -18.666 196.250 -1.777 7.645 174.011 366.574 -38.861 315.880 -8.281 31.000 380.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2921.100S 2017-04-16T20:11:43.000+02:00 -100.70001 -13.99848 -13.97809 -9.96660 -9.94534 -9.92344 -9.92136 -9.92031 -9.91917 -9.91778 -9.91714 -9.91674 -9.91626 -9.91529 -9.91385 -9.91054 -9.90958 -9.90937 -9.90928 -9.90564 -9.17903 -7.00473 -6.99110 -6.99078 -0.85881 -0.81552 -0.80581 -0.77857 -0.76112 -0.70816 -0.69000 -0.68795 -0.67746 -0.66942 -0.62885 -0.58248 -0.57586 -0.56490 -0.54813 -0.53921 -0.52374 -0.50890 -0.46829 -0.46366 -0.45155 -0.42596 -0.41680 -0.41606 -0.40836 -0.40496 -0.40091 -0.39688 -0.39196 -0.38740 -0.37589 -0.36413 -0.36152 -0.35283 -0.34471 -0.34282 -0.32983 -0.31777 -0.31573 -0.30858 -0.30781 -0.30417 -0.29954 -0.29194 -0.28037 -0.26625 -0.23915 -0.22954 -0.22918 -0.21185 -0.18178 -0.16277 -0.05616 -0.05257 -0.03902 -0.03191 -0.01263 0.06811 0.07669 0.08244 0.08794 0.09355 0.09574 0.09864 0.10672 0.11550 0.11881 0.12511 0.12777 0.13504 0.13864 0.14477 0.14908 0.15242 0.15660 0.16251 0.16414 0.17197 0.17702 0.18223 0.18780 0.19150 0.19552 0.20123 0.20425 0.20638 0.21508 0.22444 0.23454 0.23762 0.24349 0.26338 0.27038 0.27232 0.27971 0.28489 0.29248 0.29790 0.30111 0.30574 0.31395 0.31928 0.32451 0.33474 0.33763 0.34328 0.34587 0.34786 0.35903 0.36221 0.36518 0.36717 0.37684 0.38209 0.38861 0.39107 0.39717 0.40332 0.40959 0.41364 0.41514 0.41975 0.42911 0.43998 0.44421 0.45332 0.46731 0.47697 0.48022 0.49386 0.49687 0.51967 0.52187 0.53077 0.54608 0.56246 0.57086 0.59459 0.60743 0.60973 0.61638 0.62035 0.62796 0.63236 0.63588 0.64158 0.67001 0.68243 0.69540 0.70535 0.71118 0.73945 0.75113 0.77849 0.78475 0.81029 0.83364 0.84800 0.85252 0.87767 0.88974 0.90320 0.91131 0.91744 0.92313 0.94095 0.95934 0.97159 0.97600 0.98142 1.02430 1.02979 1.03539 1.04049 1.06559 1.07566 1.08085 1.10679 1.10866 1.11555 1.13509 1.15342 1.16035 1.18433 1.19403 1.20048 1.21928 1.23690 1.28105 1.30340 1.33196 1.36963 1.38770 1.47098 1.50093 1.51135 1.51518 1.64015 5.87798 5.90891 5.91380 8.80836 22.28944 22.37427 22.50478 22.52564 22.55571 22.55915 22.56969 22.58787 22.61722 22.63035 22.65616 22.67511 22.68817 22.68968 22.70460 22.76515 22.79540 31.49938 31.56503 217.70976 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 Cl N 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 H H H H H H H -0.063635 -0.144758 -0.235740 -0.317564 -0.335224 -0.340532 -0.473153 -0.473139 0.471438 0.463773 -0.431610 -0.357225 -0.452072 -0.346104 -0.208433 -0.228440 -0.223659 -0.240244 -0.114437 -0.243652 0.197767 0.237645 0.173242 0.176178 0.234271 0.217283 0.218786 0.218085 0.218105 0.247799 0.233082 0.266956 0.227537 0.242743 0.252255 0.252958 0.225019 0.225873 0.228826 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 Cl N N C C C C C C C C C C C C C C C C C -0.063635 -0.144758 0.012058 -0.119797 0.075663 0.069917 -0.037083 -0.036950 0.471438 0.463773 -0.198527 -0.090269 -0.224536 -0.103360 0.043822 0.024518 0.001360 -0.014370 -0.114437 -0.014827 0.00000 -8.72472935e-01 3.86896367e-01 7.51875351e-01 2.31686173e+02 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