Gaussian 09 GINC-KIMIK2027 CBGUSER 000244074 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 173.55539999999996 0 1 AuxInfo=1/0/N:10,9,8,7,6,4,12,5,11,1,3,2/CRV:9.3,12.1/rA:30ClO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s7;s5;s8;s2s3;s1s11;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29982.inp" -scrdir="/scratch/" chk=000244074.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244074 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 35 16 14 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 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 11 5 11 25 5 6 13 14 9 15 7 16 17 8 18 19 10 20 21 22 23 24 26 27 28 12 29 30 1.7731 1.2209 1.4939 1.3848 1.0154 1.5423 1.5334 1.1063 1.1083 1.5325 1.1272 1.5341 1.1083 1.1074 1.5353 1.1068 1.107 1.527 1.1079 1.1076 1.0962 1.0982 1.095 1.0958 1.0959 1.096 1.5228 1.1086 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 5 5 5 6 6 13 3 3 3 4 4 9 4 4 4 7 7 16 6 6 6 8 8 18 7 7 7 10 10 20 5 5 5 22 22 23 8 8 8 26 26 27 2 2 3 1 1 1 11 11 29 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 25 25 6 13 14 13 14 14 4 9 15 9 15 15 7 16 17 16 17 17 8 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 3 12 12 11 29 30 29 30 30 121.0895 116.6822 122.075 112.0101 110.6334 108.7965 110.1253 109.6775 105.3729 109.6979 109.1399 107.8175 111.0954 109.6923 109.3328 111.4198 109.9112 109.9314 109.9676 109.9863 105.4557 111.3756 110.069 110.0366 109.7632 109.7084 105.7338 111.7126 109.8513 109.8997 109.7122 109.7277 105.7645 111.026 111.1755 112.6384 106.9909 107.447 107.2911 111.6645 111.1481 111.6293 107.4048 107.3974 107.3647 122.4556 120.5629 116.923 111.9619 109.001 108.4934 110.7438 109.1499 107.3572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 25 25 25 5 5 25 25 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 3 3 3 4 4 4 15 15 15 4 4 4 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 11 11 11 11 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 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 9 15 4 9 15 2 12 2 12 3 9 15 3 9 15 3 9 15 7 16 17 7 16 17 7 16 17 22 23 24 22 23 24 22 23 24 8 18 19 8 18 19 8 18 19 10 20 21 10 20 21 10 20 21 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 123.6471 -114.4208 4.2402 -60.7621 61.17 179.831 -3.264 179.5054 -178.614 4.1553 -70.0136 169.2305 48.2367 53.269 -67.487 171.5193 168.5709 47.8149 -73.1788 -178.0699 -55.9127 59.7353 58.3616 -179.4813 -63.8333 -57.1627 64.9944 -179.3576 175.2523 56.2635 -64.195 -63.6634 177.3478 56.8893 57.5416 -61.4472 178.0943 179.922 -58.101 58.0369 57.7974 179.7744 -64.0877 -57.9148 64.0622 -179.7999 -179.9984 -58.0095 57.9593 57.8477 179.8367 -64.1946 -57.9233 64.0657 -179.9655 -60.1347 179.9473 60.1039 177.7964 57.8784 -61.965 62.0065 -57.9116 -177.755 141.2587 -96.8625 21.121 -41.4551 80.4237 -161.5929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 5727 LenP2D= 18654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.06D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00162 0.00285 0.00299 0.00311 0.00327 0.00346 0.00409 0.00941 0.01921 0.03414 0.03435 0.03472 0.03486 0.03587 0.03878 0.04736 0.04775 0.04786 0.04811 0.04841 0.05487 0.05507 0.05554 0.05580 0.06072 0.06580 0.06794 0.08381 0.08396 0.08408 0.08544 0.12222 0.12252 0.12274 0.12407 0.13252 0.14537 0.15983 0.16001 0.16002 0.16012 0.16057 0.16084 0.16197 0.17049 0.17696 0.18247 0.21672 0.21901 0.21905 0.22102 0.22646 0.24199 0.25390 0.28138 0.28679 0.28961 0.29100 0.29418 0.29520 0.30267 0.31519 0.32339 0.32654 0.32780 0.32804 0.32822 0.32824 0.32859 0.32931 0.32954 0.33037 0.33118 0.33915 0.34122 0.34141 0.34158 0.34226 0.34495 0.35259 0.45005 0.48680 0.89046 RFO step: Lambda=-6.67458540D-09. 1 2 3 0.00175749 0.00000264 0.00000000 0.00000228 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.59665 2.40574 2.80035 2.58298 1.93793 2.92732 2.91767 2.10064 2.09455 2.92157 2.09048 2.92011 2.09677 2.09502 2.92098 2.09860 2.09838 2.91771 2.09589 2.09588 2.08837 2.08573 2.09098 2.09111 2.08904 2.09104 2.89287 2.07796 2.07781 2.14690 2.07628 2.05963 1.99152 1.90724 1.88023 1.91746 1.91026 1.85163 1.92653 1.92602 1.83810 1.95794 1.90946 1.90174 1.97131 1.90563 1.91184 1.90852 1.90917 1.85365 1.97523 1.91032 1.91011 1.90536 1.90512 1.85376 1.97162 1.90517 1.90514 1.91158 1.91238 1.85424 1.92594 1.93141 1.94038 1.88902 1.88395 1.89157 1.93801 1.94616 1.93703 1.88107 1.87784 1.88091 2.18420 2.03096 2.06801 2.01475 1.84693 1.84677 1.91373 1.91535 1.92383 2.28984 -1.81920 0.23063 -0.88181 1.29234 -2.94102 -0.01200 3.13510 -3.12380 0.02330 -1.09094 3.03649 0.92393 1.06321 -1.09255 3.07807 3.06752 0.91177 -1.20080 -3.12058 -0.99320 1.02992 1.01400 3.14138 -1.11868 -1.01250 1.11489 3.13801 3.08400 0.99365 -1.10938 -1.04314 -3.13349 1.04667 1.07386 -1.01649 -3.11951 -3.13903 -1.00966 1.01526 1.01840 -3.13542 -1.11050 -1.00485 1.12452 -3.13375 -3.13132 -1.00015 1.01969 1.01972 -3.13229 -1.11245 -0.99963 1.13154 -3.13181 -1.04141 -3.13948 1.04650 3.11421 1.01613 -1.08107 1.08671 -1.01137 -3.10857 -3.14069 -1.05736 1.05816 -0.00413 2.07920 -2.08846 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00017 0.00016 0.00014 0.00015 0.00015 0.00012 0.00013 0.00020 0.00018 0.00019 -0.00024 -0.00019 -0.00018 -0.00032 -0.00027 -0.00026 -0.00026 -0.00021 -0.00020 0.00017 0.00017 0.00016 0.00020 0.00019 0.00019 0.00021 0.00020 0.00020 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00045 0.00045 0.00046 0.00033 0.00034 0.00034 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00007 -0.00001 0.00005 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00007 -0.00003 -0.00002 0.00001 -0.00008 0.00003 0.00001 0.00005 0.00014 0.00013 0.00012 0.00026 0.00025 0.00024 -0.00021 -0.00021 -0.00034 -0.00033 0.00028 0.00032 0.00032 0.00027 0.00031 0.00031 0.00027 0.00031 0.00031 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00005 0.00005 0.00004 -0.00001 0.00000 -0.00003 -0.00008 -0.00007 -0.00010 -0.00005 -0.00004 -0.00007 0.00021 0.00020 0.00021 0.00022 0.00022 0.00022 0.00022 0.00022 0.00022 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00005 0.00014 0.00002 0.00004 0.00014 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00002 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 0.00004 -0.00001 0.00001 -0.00009 0.00002 0.00008 0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00019 0.00004 0.00010 0.00009 0.00009 -0.00012 -0.00002 -0.00003 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00002 0.00003 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00016 -0.00008 -0.00004 0.00002 -0.00009 0.00003 0.00004 0.00004 0.00313 0.00314 0.00306 0.00328 0.00329 0.00322 -0.00020 -0.00006 -0.00035 -0.00022 0.00011 0.00014 0.00017 0.00011 0.00014 0.00017 0.00008 0.00011 0.00014 0.00022 0.00020 0.00020 0.00021 0.00019 0.00019 0.00024 0.00022 0.00023 -0.00024 -0.00018 -0.00020 -0.00040 -0.00034 -0.00036 -0.00031 -0.00025 -0.00027 0.00038 0.00037 0.00037 0.00042 0.00041 0.00041 0.00043 0.00042 0.00042 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00011 0.00011 0.00005 0.00006 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00048 0.00050 0.00060 0.00036 0.00038 0.00048 3.59665 2.40572 2.80039 2.58298 1.93793 2.92725 2.91768 2.10065 2.09454 2.92155 2.09050 2.92011 2.09677 2.09503 2.92099 2.09861 2.09838 2.91770 2.09589 2.09588 2.08837 2.08573 2.09098 2.09111 2.08904 2.09104 2.89292 2.07796 2.07782 2.14681 2.07630 2.05971 1.99158 1.90723 1.88022 1.91744 1.91026 1.85161 1.92634 1.92605 1.83820 1.95803 1.90955 1.90162 1.97129 1.90561 1.91190 1.90853 1.90916 1.85364 1.97523 1.91032 1.91011 1.90535 1.90512 1.85375 1.97162 1.90518 1.90512 1.91158 1.91239 1.85424 1.92594 1.93135 1.94038 1.88900 1.88398 1.89161 1.93800 1.94616 1.93704 1.88107 1.87784 1.88091 2.18413 2.03112 2.06793 2.01470 1.84696 1.84667 1.91376 1.91540 1.92387 2.29297 -1.81606 0.23370 -0.87853 1.29562 -2.93780 -0.01220 3.13503 -3.12415 0.02308 -1.09083 3.03663 0.92410 1.06332 -1.09241 3.07824 3.06760 0.91187 -1.20066 -3.12037 -0.99301 1.03012 1.01421 3.14157 -1.11849 -1.01225 1.11511 3.13824 3.08375 0.99346 -1.10958 -1.04354 -3.13383 1.04631 1.07355 -1.01674 -3.11978 -3.13865 -1.00929 1.01563 1.01882 -3.13501 -1.11009 -1.00442 1.12494 -3.13333 -3.13123 -1.00005 1.01979 1.01982 -3.13219 -1.11235 -0.99953 1.13165 -3.13170 -1.04136 -3.13943 1.04654 3.11424 1.01617 -1.08105 1.08674 -1.01133 -3.10855 -3.14021 -1.05686 1.05876 -0.00377 2.07958 -2.08799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.008708 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217300e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 11 5 11 25 5 6 13 14 9 15 7 16 17 8 18 19 10 20 21 22 23 24 26 27 28 12 29 30 1.9033 1.2731 1.4819 1.3669 1.0255 1.5491 1.544 1.1116 1.1084 1.546 1.1062 1.5453 1.1096 1.1086 1.5457 1.1105 1.1104 1.544 1.1091 1.1091 1.1051 1.1037 1.1065 1.1066 1.1055 1.1065 1.5308 1.0996 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 5 5 5 6 6 13 3 3 3 4 4 9 4 4 4 7 7 16 6 6 6 8 8 18 7 7 7 10 10 20 5 5 5 22 22 23 8 8 8 26 26 27 2 2 3 1 1 1 11 11 29 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 25 25 6 13 14 13 14 14 4 9 15 9 15 15 7 16 17 16 17 17 8 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 3 12 12 11 29 30 29 30 30 123.0081 118.9623 118.0081 114.1059 109.2767 107.7293 109.8624 109.4497 106.0904 110.3822 110.3526 105.3155 112.1816 109.4042 108.9616 112.9475 109.1847 109.5405 109.3503 109.3875 106.2066 113.1722 109.4533 109.4411 109.1689 109.1552 106.2124 112.9656 109.1582 109.1567 109.5254 109.5713 106.2399 110.3483 110.6614 111.1755 108.2328 107.9424 108.3788 111.0396 111.5067 110.9837 107.7774 107.5925 107.7682 125.1456 116.3654 118.4882 115.4366 105.8215 105.812 109.6486 109.7417 110.2275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 25 25 25 5 5 25 25 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 3 3 3 4 4 4 15 15 15 4 4 4 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 5 5 5 5 5 5 11 11 11 11 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 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 4 9 15 4 9 15 2 12 2 12 3 9 15 3 9 15 3 9 15 7 16 17 7 16 17 7 16 17 22 23 24 22 23 24 22 23 24 8 18 19 8 18 19 8 18 19 10 20 21 10 20 21 10 20 21 26 27 28 26 27 28 26 27 28 1 29 30 1 29 131.1982 -104.2323 13.2144 -50.5241 74.0454 -168.508 -0.6876 179.628 -178.9808 1.3348 -62.5061 173.9782 52.9372 60.9172 -62.5985 176.3606 175.7562 52.2404 -68.8005 -178.7963 -56.9063 59.0102 58.0977 179.9877 -64.0958 -58.0117 63.8783 179.7948 176.7001 56.9317 -63.5626 -59.7676 -179.536 59.9697 61.5279 -58.2404 -178.7347 -179.8529 -57.8493 58.1699 58.3503 -179.6461 -63.6268 -57.5737 64.43 -179.5508 -179.4116 -57.3045 58.4237 58.4258 -179.4671 -63.7389 -57.2746 64.8325 -179.4394 -59.6683 -179.8791 59.9598 178.4309 58.2201 -61.941 62.2637 -57.9471 -178.1082 -179.9486 -60.5824 60.6281 -0.2366 119.1296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.55539999999996 AuxInfo=1/0/N:10,9,8,7,6,4,12,5,11,1,3,2/CRV:9.3,12.1/rA:30ClO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s7;s5;s8;s2s3;s1s11;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792635 0.000000 3.016290 2.285413 0.000000 5.375532 3.950476 2.482729 0.000000 4.437195 2.823247 1.493943 1.542335 0.000000 5.829896 3.925213 3.082184 1.533419 2.550072 0.000000 7.068317 5.435485 4.470734 2.534382 3.912064 1.534113 0.000000 7.841722 5.980457 5.454898 3.899478 5.085117 2.535295 1.535333 0.000000 4.815236 3.856903 2.466088 2.535474 1.532460 3.896191 5.060025 6.386737 0.000000 9.155097 7.498803 6.827907 5.068816 6.407276 3.896009 2.534452 1.526954 7.591121 0.000000 2.735405 1.220923 1.384834 3.587495 2.507240 3.757271 5.223298 5.912449 3.503462 7.380229 0.000000 1.773106 2.387540 2.479196 4.802705 3.879781 4.868517 6.199659 6.745562 4.733243 8.158814 1.522801 0.000000 5.205011 4.596335 2.690960 1.106340 2.192116 2.177795 2.772118 4.200130 2.855110 5.197452 3.961904 4.929296 0.000000 6.342609 4.726670 3.427314 1.108320 2.169962 2.173543 2.756414 4.186233 2.671659 5.179653 4.517341 5.819697 1.761386 0.000000 4.951582 2.346372 2.129117 2.195720 1.127248 2.715124 4.157386 5.124270 2.182405 6.522711 2.557810 4.073715 3.117311 2.603445 0.000000 6.269422 3.664196 3.461740 2.176534 2.766752 1.108309 2.177865 2.766505 4.126482 4.189329 3.851282 5.098564 3.095310 2.544124 2.459568 0.000000 5.131317 3.515858 2.751309 2.176133 2.796943 1.107429 2.177445 2.767376 4.258620 4.189940 3.202177 4.071058 2.541762 3.092423 3.013416 1.763213 0.000000 6.948280 5.928486 4.597501 2.769533 4.217769 2.178002 1.106760 2.175157 5.235291 2.765439 5.494840 6.305957 2.546194 3.080163 4.715806 3.096212 2.544116 0.000000 7.826646 6.017274 5.054418 2.768618 4.196774 2.177769 1.107002 2.174635 5.127077 2.765279 5.896569 7.013540 3.098191 2.527115 4.381482 2.544116 3.095525 1.764889 0.000000 8.175155 5.813863 5.678440 4.192994 5.196545 2.766566 2.177169 1.107939 6.528540 2.168035 5.973927 6.915347 4.740020 4.387808 4.993141 2.534533 3.089985 3.092985 2.538273 0.000000 7.337602 5.721148 5.275498 4.194240 5.213866 2.766789 2.177543 1.107608 6.614601 2.167986 5.576932 6.195221 4.399669 4.729190 5.289247 3.088438 2.536253 2.540372 3.092849 1.766671 0.000000 5.902563 4.544282 3.428181 2.822414 2.180732 4.169865 5.180697 6.534086 1.096214 7.652984 4.400101 5.728883 3.286776 2.510096 2.509054 4.258250 4.766389 5.454345 5.014675 6.588993 6.930576 0.000000 4.517848 3.683177 2.699388 3.497829 2.184091 4.719966 6.005849 7.248974 1.098178 8.528513 3.407081 4.538790 3.836812 3.714634 2.537625 4.831133 4.940172 6.217997 6.130535 7.320960 7.394924 1.763874 0.000000 4.756003 4.610016 2.782727 2.792606 2.199852 4.270351 5.252767 6.668589 1.095025 7.762411 4.004543 5.008728 2.673876 2.954723 3.117248 4.739216 4.577574 5.198509 5.340255 6.976787 6.869665 1.766514 1.766331 0.000000 2.658237 3.197894 1.015413 2.782887 2.150650 3.511495 4.698030 5.752906 2.768832 7.016179 2.107670 2.661615 2.566280 3.741625 3.031247 4.129443 3.116865 4.581133 5.321864 6.149965 5.521095 3.799397 3.059875 2.674769 0.000000 9.097193 7.892224 6.950560 5.235567 6.640536 4.228277 2.805794 2.183527 7.755461 1.095800 7.607140 8.268792 5.129428 5.405618 6.929473 4.761896 4.423141 2.583380 3.129191 3.092209 2.538132 7.887575 8.724067 7.775023 6.979666 0.000000 9.799537 8.040522 7.590066 6.001802 7.253636 4.706048 3.492395 2.177156 8.514312 1.095892 7.995993 8.694246 6.180076 6.163160 7.277768 4.865615 4.866972 3.775559 3.774734 2.504122 2.504405 8.597717 9.407624 8.737572 7.818100 1.766401 0.000000 9.784611 7.959010 7.260523 5.234110 6.626412 4.227586 2.805087 2.183203 7.681733 1.095951 7.902122 8.820528 5.423761 5.109294 6.705633 4.422237 4.761685 3.128074 2.582240 2.537365 3.091884 7.588805 8.660960 7.869409 7.486423 1.766364 1.766068 0.000000 2.377603 2.978816 2.939030 4.931746 4.324284 4.727293 5.896787 6.263189 5.373897 7.614617 2.178050 1.108635 4.975030 6.012532 4.559163 5.045369 3.764367 5.939512 6.824214 6.509009 5.572702 6.348674 5.361162 5.581759 2.999021 7.672396 8.071769 8.376508 0.000000 2.373703 2.538140 3.379106 5.696242 4.649932 5.686203 7.062083 7.495673 5.449563 8.946018 2.160907 1.112954 5.937908 6.666174 4.630366 5.746942 4.902983 7.266194 7.860565 7.544047 6.921116 6.395106 5.090775 5.839929 3.697132 9.133854 9.407056 9.613744 1.789952 0.000000 1.1211076 0.2917521 0.2647526 -9.94051 -9.89533 -9.88589 -9.88584 -9.88562 -9.88529 -9.87460 -9.18609 -7.01164 -6.99798 -6.99751 -0.97693 -0.84894 -0.80689 -0.73312 -0.70670 -0.66697 -0.64155 -0.61010 -0.55967 -0.53799 -0.53168 -0.51509 -0.45935 -0.43891 -0.42932 -0.41452 -0.39840 -0.39539 -0.38509 -0.37410 -0.36611 -0.35569 -0.34839 -0.33490 -0.32995 -0.32594 -0.31370 -0.30073 -0.28847 -0.28761 -0.27816 -0.27488 -0.26647 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22407 0.97362 1.01223 1.08169 0.92081 1.79775 1.80054 1.79049 0.22788 0.22753 0.22816 0.85812 0.89491 0.76940 0.85854 0.91229 0.68889 1.13244 0.85926 0.97059 0.83855 1.13938 1.20922 1.06401 0.39722 0.42057 0.20325 1.15918 0.83116 0.82490 0.70866 1.09814 1.02805 0.98020 0.37364 0.23569 0.13332 1.17430 0.81416 0.72484 0.62453 0.86410 0.89816 0.89921 0.06819 0.15612 0.18848 1.17438 0.81414 0.73069 0.56587 0.84989 0.80000 0.92724 0.01996 -0.02157 0.16405 1.17428 0.81421 0.72402 0.61092 0.87253 0.88827 0.90498 0.05381 0.13627 0.17695 1.17429 0.81422 0.72476 0.60867 0.87126 0.88831 0.90114 0.06723 0.13180 0.17554 1.17429 0.81427 0.72486 0.59999 0.86788 0.88767 0.90516 0.05713 0.14964 0.18005 1.17422 0.81427 0.72641 0.68813 0.92142 0.88290 0.91981 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AuxInfo=1/0/N:10,9,8,7,6,4,12,5,11,1,3,2/CRV:9.3,12.1/rA:30ClO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s7;s5;s8;s2s3;s1s11;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082364 0.000000 3.044571 2.343582 0.000000 5.099819 4.148233 2.488888 0.000000 4.495412 2.913990 1.481880 1.549069 0.000000 5.250290 4.274275 3.061931 1.543964 2.595593 0.000000 6.350318 5.808748 4.485216 2.575273 3.971253 1.545253 0.000000 6.967741 6.442767 5.474925 3.959046 5.175529 2.580079 1.545719 0.000000 5.172662 3.802730 2.485918 2.568690 1.546026 3.960393 5.140437 6.495706 0.000000 8.249220 7.975512 6.882216 5.151202 6.513607 3.959105 2.575947 1.543983 7.714867 0.000000 2.910110 1.273063 1.366856 3.642217 2.504215 3.865710 5.360255 6.091073 3.445668 7.585825 0.000000 1.903264 2.386446 2.491561 4.854194 3.890185 4.916522 6.285546 6.841452 4.718653 8.296992 1.530843 0.000000 4.869305 4.813490 2.743907 1.111610 2.184545 2.187638 2.813655 4.255945 2.831348 5.279897 4.055609 5.042149 0.000000 6.166789 4.845173 3.426695 1.108390 2.161909 2.179912 2.805220 4.248761 2.723123 5.267903 4.529575 5.846177 1.774025 0.000000 5.059409 2.428477 2.070199 2.182205 1.106236 2.791153 4.236630 5.259940 2.173799 6.664367 2.532745 4.052641 3.096711 2.547089 0.000000 5.785691 3.987822 3.409891 2.177353 2.817339 1.109562 2.180630 2.812503 4.218832 4.247723 3.918877 5.091323 3.099908 2.532542 2.557718 0.000000 4.375622 3.946960 2.724655 2.181268 2.838861 1.108637 2.180423 2.806640 4.297525 4.250092 3.358409 4.140632 2.546680 3.095757 3.106829 1.773937 0.000000 6.169800 6.304083 4.634984 2.805191 4.262740 2.182686 1.110533 2.179408 5.281666 2.806035 5.652524 6.434950 2.585511 3.128588 4.775053 3.097712 2.541158 0.000000 7.239110 6.328016 5.069990 2.807470 4.251790 2.182440 1.110416 2.179142 5.223698 2.796717 6.001995 7.083148 3.139496 2.580233 4.438500 2.535397 3.097016 1.776203 0.000000 7.367251 6.245877 5.667906 4.242797 5.284751 2.801225 2.178201 1.109095 6.653236 2.181431 6.113970 6.955319 4.786001 4.440336 5.134204 2.576674 3.117895 3.093285 2.536638 0.000000 6.333065 6.236746 5.294372 4.247018 5.302679 2.809974 2.178178 1.109091 6.705920 2.182022 5.785974 6.309701 4.446106 4.782631 5.438142 3.141638 2.580206 2.529419 3.093037 1.774314 0.000000 6.247665 4.524438 3.443806 2.821423 2.190818 4.231491 5.245531 6.644232 1.105116 7.765953 4.366205 5.730488 3.203858 2.517994 2.525385 4.373004 4.809016 5.465429 5.092710 6.734463 7.025812 0.000000 5.168344 3.501633 2.727230 3.526858 2.193758 4.778308 6.081249 7.353413 1.103723 8.648928 3.307366 4.504277 3.835455 3.744948 2.508056 4.907035 4.984258 6.270992 6.214581 7.433480 7.489348 1.789622 0.000000 5.007130 4.548276 2.788466 2.836289 2.202367 4.308878 5.320114 6.745212 1.106500 7.863780 3.922785 4.963692 2.648145 3.066173 3.103445 4.808666 4.562842 5.227739 5.451025 7.071954 6.907092 1.788581 1.792392 0.000000 2.457760 3.232812 1.025509 2.756300 2.172418 3.345030 4.566020 5.577260 2.919290 6.887530 2.058265 2.616020 2.591997 3.767091 2.995935 3.956754 2.863339 4.472222 5.242867 5.955221 5.300345 3.924398 3.256766 2.823226 0.000000 8.145672 8.377401 7.020215 5.311393 6.735936 4.285819 2.842773 2.198894 7.852068 1.106565 7.831288 8.444711 5.205396 5.487352 7.056723 4.815666 4.481232 2.619900 3.155643 3.108504 2.550110 7.957757 8.825300 7.845192 6.865868 0.000000 8.822473 8.545875 7.641125 6.091113 7.370577 4.777917 3.539131 2.203960 8.649911 1.105473 8.211608 8.826910 6.268664 6.258494 7.440188 4.936994 4.935802 3.820572 3.814791 2.529867 2.528857 8.732721 9.539031 8.842275 7.665879 1.787048 0.000000 8.977824 8.383115 7.307830 5.309248 6.722326 4.280303 2.844173 2.198159 7.808070 1.106529 8.077415 8.939370 5.502201 5.191684 6.823786 4.464842 4.812539 3.173202 2.611510 2.546457 3.108343 7.701689 8.778498 7.993313 7.386641 1.785794 1.786913 0.000000 2.443921 2.700744 3.200374 5.309645 4.515841 5.049692 6.346287 6.653577 5.553816 8.109107 2.164409 1.099610 5.578284 6.317069 4.528454 5.119702 4.167543 6.574554 7.213038 6.692499 6.016057 6.504066 5.408506 5.870961 3.370434 8.319003 8.512106 8.822027 0.000000 2.443731 2.702441 3.204484 5.670732 4.516281 5.886352 7.300870 7.905399 5.077597 9.372610 2.165540 1.099531 5.861214 6.597888 4.621341 6.003709 5.182535 7.453882 8.045865 7.980804 7.399142 6.096475 4.630893 5.328153 3.364801 9.526867 9.910782 9.987123 1.803932 0.000000 0.8827135 0.3201410 0.2745628 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= 157 157 157 157 157 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 5728 LenP2D= 18589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.17D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -942.723717048233 -942.629208360261 0.094508687972 -942.887239198037 -0.258030837776 -942.880540062750 0.006699135287 -943.029404145033 -0.148864082283 -943.069725862219 -0.040321717186 -943.070649759501 -0.000923897282 -943.070741407596 -0.000091648095 -943.070753478980 -0.000012071384 -943.070717132800 0.000036346180 -943.070717064432 0.000000068367 -943.070717209273 -0.000000144840 -943.070717285277 -0.000000076004 -943.070717308694 -0.000000023418 -943.070717309394 -0.000000000699 -943.070717309401 -0.000000000007 -943.070717309399 0.000000000001 -943.070717309 17 9.397524233957e+02 -3.822262331596e+03 1.137101423918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.91650236e-01 -2.38516141e-01 -7.92673153e-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 17 8 7 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 0.022970085 -0.010770284 -0.038330395 -0.001719427 0.002737438 0.069698251 -0.005269286 -0.003007525 0.014120267 0.000487071 0.000022793 0.006900107 0.002662972 0.000179141 -0.000556749 -0.001048116 -0.002000535 -0.002362493 0.001670368 0.004349034 0.003569597 -0.000914334 0.000216520 0.000101932 0.006336029 -0.003731730 0.005217837 -0.004395278 0.004297676 0.001731730 -0.004739274 -0.005296180 -0.056902207 -0.011133470 0.023352084 0.030286958 0.001861750 0.000806563 -0.002736682 0.000212205 -0.000129214 0.001619047 0.001461826 0.002151535 -0.014681510 -0.000608818 -0.001493836 0.000374832 0.000245109 0.000374207 -0.001404385 0.000380784 0.001154932 -0.002186623 -0.000695334 -0.001321075 0.001626164 0.000467034 -0.001112533 0.000609720 0.001057734 0.000176366 -0.001039748 -0.004157228 -0.004049716 0.002597659 0.004202380 0.001052346 0.001591172 -0.001559138 0.000344567 -0.007939818 0.003986391 0.001929973 -0.005743735 0.000466479 0.000292283 -0.006953000 -0.004221939 0.005046630 0.002123749 -0.002461008 -0.006008421 0.002157890 0.000842666 -0.003530086 -0.000010736 -0.006388233 -0.006032954 -0.003478831 0.069698251 0.012017601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.085350759290 -943.085485923699 -0.000135164409 -943.085486433467 -0.000000509769 -943.085303386064 0.000183047403 -943.085299023827 0.000004362237 -943.085303711835 -0.000004688008 -943.085303868413 -0.000000156578 -943.085303884471 -0.000000016058 -943.085303884539 -0.000000000068 -943.085303884561 -0.000000000023 -943.085303885 10 9.392520891642e+02 -3.805814250148e+03 1.129118415787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703671 -18.742180 -14.033673 -10.013423 -9.970084 -9.945827 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-0.11129 -0.10645 0.18852 0.09549 0.16663 -0.03675 0.05375 0.00524 -0.13406 -0.00582 0.04337 -0.11062 0.00181 0.00721 0.00248 -0.01031 0.01178 -0.01093 0.00799 0.00236 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97411 1.01202 1.08222 0.92754 1.80237 1.80230 1.78264 0.22789 0.22787 0.22934 0.91234 0.91131 0.66222 0.98157 0.99013 0.59676 1.13254 0.85918 0.97448 0.86352 1.13794 1.20856 1.02335 0.41169 0.43049 0.22729 1.15918 0.83113 0.82785 0.70185 1.08194 1.03024 0.99577 0.33728 0.24353 0.15817 1.17431 0.81418 0.72350 0.63427 0.85757 0.89538 0.90201 0.06964 0.15219 0.18842 1.17437 0.81413 0.73223 0.56245 0.85153 0.79580 0.93612 0.02459 -0.01839 0.15835 1.17429 0.81422 0.72347 0.61687 0.86770 0.88245 0.90756 0.05830 0.13150 0.17703 1.17432 0.81423 0.72445 0.61516 0.86350 0.88368 0.90284 0.06551 0.12665 0.17882 1.17431 0.81428 0.72441 0.60811 0.86076 0.88200 0.90705 0.05831 0.14641 0.18228 1.17426 0.81429 0.72572 0.69523 0.91633 0.87437 0.91609 0.22245 0.15000 0.20984 1.17426 0.81436 0.72491 0.68469 0.87130 0.91668 0.91119 0.14615 0.22984 0.22186 1.17454 0.81425 0.79445 0.20076 0.79333 0.83781 0.85800 0.13199 0.08170 0.03154 1.17449 0.81399 0.73730 0.82661 0.96755 0.94768 0.67483 0.24216 0.20867 0.06868 0.51257 0.29513 0.51237 0.28536 0.51067 0.24111 0.51267 0.28997 0.51304 0.28561 0.51345 0.29951 0.51339 0.29984 0.51398 0.28853 0.51402 0.28937 0.50961 0.27275 0.50949 0.25270 0.50985 0.28653 0.48604 0.20241 0.51090 0.27956 0.51126 0.27155 0.51089 0.27944 0.50481 0.20114 0.50485 0.20191 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 Cl O N 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 -0.090495 -0.269025 -0.366928 -0.411464 -0.031199 -0.353393 -0.349178 -0.357918 -0.698576 -0.695245 0.281625 -0.661968 0.192300 0.202279 0.248219 0.197359 0.201354 0.187045 0.186769 0.197492 0.196606 0.217639 0.237808 0.203620 0.311557 0.209540 0.217194 0.209679 0.294058 0.293248 0.00000 -5.72912800e-01 -4.71748842e-01 -5.98149057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4562 -1.1991 -1.5203 2.4227 -83.9475 -79.1152 -90.3560 0.2185 -3.2859 1.7621 0.5254 5.3577 -5.8831 0.2185 -3.2859 1.7621 36.4391 -49.4509 56.4137 11.1313 -12.4024 21.7521 -17.7392 -28.8439 33.0273 7.1541 -3899.3648 -1119.3881 -617.2975 -28.8409 100.6950 -45.5450 144.2139 106.8179 136.3054 -822.0046 -819.1236 -310.0960 59.6174 58.5789 -49.3007 0 -943.0853039 8.757E-9 7.083E-6 0.3906356,3.9833276,-4.3739632,0.1624443,-2.4429615,1.3100942 C01 [X(C9H18Cl1N1O1)] -0.5729128 -0.4717488 -0.5981491 @ 0.000001521 -0.000012196 -0.000005028 -0.000015622 -0.000010710 -0.000008093 -0.000002854 -0.000005255 -0.000007696 -0.000002380 0.000007385 0.000005089 -0.000005273 -0.000019148 -0.000001119 0.000000215 0.000002864 0.000000324 0.000001929 0.000002767 0.000000296 0.000000799 0.000008071 0.000002038 0.000001238 0.000002911 0.000004338 0.000002175 0.000010061 0.000004736 0.000026150 -0.000012041 0.000026444 0.000002481 0.000007072 -0.000004251 -0.000002557 0.000000870 -0.000001250 -0.000003349 0.000001080 0.000003134 -0.000000959 -0.000002622 0.000004250 0.000003516 0.000000661 -0.000001828 0.000001131 0.000003662 0.000000219 -0.000000910 0.000002607 -0.000000043 -0.000003107 0.000006825 0.000003162 0.000003406 0.000007473 0.000001241 0.000005278 0.000004521 -0.000000501 -0.000007062 -0.000000366 -0.000000119 -0.000006701 -0.000004866 0.000000115 -0.000008677 -0.000008144 -0.000003721 -0.000006214 -0.000000728 -0.000005925 0.000001995 0.000007839 0.000000912 0.000004824 0.000011230 0.000002262 -0.000000105 0.000009128 0.000003116 0.000004179 -0.000006825 -0.000008348 0.000004935 -0.000014125 -0.000013755 173.55539999999996 AuxInfo=1/0/N:10,9,8,7,6,4,12,5,11,1,3,2/CRV:9.3,12.1/rA:30ClO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s7;s5;s8;s2s3;s1s11;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000244074 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:10,9,8,7,6,4,12,5,11,1,3,2/CRV:9.3,12.1/rA:30ClO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s7;s5;s8;s2s3;s1s11;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25432.inp" -scrdir="/scratch/" chk=000244074-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244074 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 35 16 14 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 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 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 (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| 0.000226 0.000041 0.096352 0.031079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.458403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.3584293240 164 372 164 52 52 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 30 30 30 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 0 173.55539999999996 AuxInfo=1/0/N:10,9,8,7,6,4,12,5,11,1,3,2/CRV:9.3,12.1/rA:30ClO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s7;s5;s8;s2s3;s1s11;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082364 0.000000 3.044572 2.343582 0.000000 5.099819 4.148234 2.488888 0.000000 4.495412 2.913991 1.481881 1.549069 0.000000 5.250290 4.274275 3.061931 1.543964 2.595593 0.000000 6.350318 5.808748 4.485216 2.575273 3.971253 1.545253 0.000000 6.967741 6.442767 5.474925 3.959046 5.175529 2.580079 1.545719 0.000000 5.172662 3.802730 2.485918 2.568690 1.546025 3.960393 5.140437 6.495706 0.000000 8.249220 7.975512 6.882216 5.151201 6.513607 3.959104 2.575946 1.543983 7.714866 0.000000 2.910110 1.273063 1.366856 3.642216 2.504215 3.865709 5.360254 6.091073 3.445667 7.585825 0.000000 1.903264 2.386446 2.491560 4.854194 3.890186 4.916522 6.285546 6.841453 4.718653 8.296992 1.530843 0.000000 4.869305 4.813490 2.743907 1.111610 2.184545 2.187637 2.813655 4.255945 2.831347 5.279896 4.055608 5.042149 0.000000 6.166788 4.845172 3.426694 1.108389 2.161908 2.179911 2.805220 4.248761 2.723123 5.267903 4.529574 5.846176 1.774025 0.000000 5.059409 2.428478 2.070198 2.182204 1.106235 2.791153 4.236630 5.259941 2.173798 6.664367 2.532745 4.052641 3.096711 2.547088 0.000000 5.785691 3.987823 3.409891 2.177353 2.817339 1.109562 2.180630 2.812502 4.218832 4.247723 3.918877 5.091323 3.099908 2.532541 2.557719 0.000000 4.375622 3.946961 2.724655 2.181268 2.838861 1.108637 2.180423 2.806640 4.297524 4.250092 3.358408 4.140632 2.546680 3.095757 3.106828 1.773937 0.000000 6.169800 6.304083 4.634984 2.805191 4.262740 2.182686 1.110533 2.179408 5.281665 2.806034 5.652524 6.434951 2.585511 3.128588 4.775053 3.097712 2.541159 0.000000 7.239110 6.328017 5.069990 2.807470 4.251790 2.182440 1.110416 2.179143 5.223698 2.796716 6.001995 7.083148 3.139496 2.580233 4.438500 2.535397 3.097016 1.776203 0.000000 7.367251 6.245877 5.667905 4.242796 5.284750 2.801226 2.178201 1.109095 6.653235 2.181432 6.113970 6.955319 4.786001 4.440336 5.134203 2.576674 3.117895 3.093285 2.536638 0.000000 6.333065 6.236746 5.294371 4.247018 5.302679 2.809974 2.178178 1.109092 6.705920 2.182023 5.785973 6.309701 4.446106 4.782631 5.438142 3.141638 2.580206 2.529419 3.093037 1.774315 0.000000 6.247665 4.524437 3.443806 2.821423 2.190817 4.231491 5.245531 6.644232 1.105117 7.765953 4.366204 5.730487 3.203858 2.517993 2.525384 4.373004 4.809016 5.465428 5.092709 6.734462 7.025812 0.000000 5.168344 3.501633 2.727230 3.526859 2.193758 4.778308 6.081250 7.353414 1.103723 8.648928 3.307366 4.504277 3.835455 3.744948 2.508056 4.907036 4.984258 6.270992 6.214581 7.433480 7.489347 1.789623 0.000000 5.007130 4.548276 2.788467 2.836289 2.202367 4.308878 5.320114 6.745213 1.106499 7.863780 3.922785 4.963692 2.648145 3.066172 3.103445 4.808666 4.562842 5.227739 5.451025 7.071953 6.907092 1.788581 1.792393 0.000000 2.457760 3.232813 1.025509 2.756300 2.172419 3.345030 4.566021 5.577261 2.919290 6.887530 2.058265 2.616020 2.591997 3.767090 2.995935 3.956755 2.863340 4.472223 5.242867 5.955222 5.300345 3.924397 3.256766 2.823226 0.000000 8.145672 8.377402 7.020215 5.311393 6.735937 4.285819 2.842773 2.198894 7.852068 1.106565 7.831288 8.444711 5.205396 5.487353 7.056723 4.815667 4.481233 2.619900 3.155643 3.108505 2.550110 7.957757 8.825301 7.845193 6.865869 0.000000 8.822472 8.545875 7.641124 6.091112 7.370576 4.777916 3.539130 2.203959 8.649910 1.105473 8.211607 8.826910 6.268664 6.258493 7.440187 4.936993 4.935801 3.820571 3.814791 2.529867 2.528857 8.732720 9.539030 8.842274 7.665879 1.787048 0.000000 8.977824 8.383116 7.307830 5.309248 6.722326 4.280303 2.844173 2.198159 7.808070 1.106529 8.077415 8.939370 5.502201 5.191685 6.823786 4.464842 4.812539 3.173202 2.611510 2.546458 3.108344 7.701688 8.778499 7.993313 7.386642 1.785795 1.786913 0.000000 2.443921 2.700745 3.200375 5.309645 4.515842 5.049692 6.346287 6.653578 5.553816 8.109107 2.164409 1.099611 5.578285 6.317068 4.528455 5.119703 4.167543 6.574555 7.213038 6.692499 6.016057 6.504066 5.408506 5.870962 3.370435 8.319004 8.512106 8.822028 0.000000 2.443732 2.702441 3.204484 5.670732 4.516282 5.886352 7.300871 7.905400 5.077597 9.372611 2.165540 1.099531 5.861215 6.597888 4.621342 6.003709 5.182536 7.453883 8.045866 7.980805 7.399142 6.096475 4.630893 5.328154 3.364802 9.526868 9.910782 9.987124 1.803932 0.000000 C9H18ClNO 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 0 173.55539999999996 AuxInfo=1/0/N:10,9,8,7,6,4,12,5,11,1,3,2/CRV:9.3,12.1/rA:30ClO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s7;s5;s8;s2s3;s1s11;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s10;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8827134 0.3201410 0.2745628 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= 6328 NPrTT= 30686 LenC2= 5728 LenP2D= 18589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.17D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -942.743301063971 -942.397081418258 0.346219645713 -942.850360744327 -0.453279326069 -942.901167286998 -0.050806542671 -943.050083433527 -0.148916146529 -943.079162437672 -0.029079004146 -943.084947346331 -0.005784908659 -943.085298397222 -0.000351050891 -943.085306285905 -0.000007888682 -943.085298823847 0.000007462058 -943.085298786171 0.000000037676 -943.085298868463 -0.000000082292 -943.085298963175 -0.000000094712 -943.085299003911 -0.000000040735 -943.085299004893 -0.000000000982 -943.085299004929 -0.000000000036 -943.085299004948 -0.000000000020 -943.085299005 17 9.392521186588e+02 -3.805814272042e+03 1.129118425055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791989. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.26D-15 1.08D-09 XBig12= 1.52D+02 6.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.26D-15 1.08D-09 XBig12= 1.54D+01 8.11D-01. 90 vectors produced by pass 2 Test12= 6.26D-15 1.08D-09 XBig12= 8.82D-02 3.76D-02. 90 vectors produced by pass 3 Test12= 6.26D-15 1.08D-09 XBig12= 7.40D-05 1.37D-03. 39 vectors produced by pass 4 Test12= 6.26D-15 1.08D-09 XBig12= 6.21D-09 9.59D-06. 3 vectors produced by pass 5 Test12= 6.26D-15 1.08D-09 XBig12= 3.78D-13 6.65D-08. 1 vectors produced by pass 6 Test12= 6.26D-15 1.08D-09 XBig12= 1.43D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.355 3.853 115.484 -5.736 3.141 112.075 159.783 13.498 177.724 -15.674 26.304 225.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185.700S 2018-01-19T21:17:55.000+01:00 -100.70367 -18.74218 -14.03367 -10.01342 -9.97008 -9.94583 -9.90205 -9.89305 -9.89179 -9.88992 -9.88955 -9.88041 -9.18229 -7.00774 -6.99497 -6.99402 -0.95458 -0.85600 -0.77948 -0.73296 -0.70746 -0.66756 -0.64978 -0.61170 -0.56731 -0.54042 -0.53651 -0.51460 -0.45742 -0.43601 -0.43526 -0.41643 -0.39543 -0.39014 -0.38303 -0.37450 -0.36655 -0.35138 -0.34727 -0.33486 -0.33197 -0.32437 -0.31637 -0.30192 -0.29157 -0.28503 -0.27800 -0.27658 -0.27387 -0.26677 -0.22290 -0.21379 -0.04339 -0.02921 0.06499 0.08134 0.08514 0.08949 0.10448 0.10973 0.11092 0.12541 0.13257 0.14233 0.14425 0.14887 0.15528 0.16068 0.17089 0.17453 0.17603 0.18123 0.18247 0.18758 0.19444 0.20772 0.21402 0.22015 0.23603 0.24209 0.24689 0.25193 0.26295 0.27060 0.27575 0.28072 0.29333 0.29734 0.30551 0.31666 0.32720 0.33955 0.35228 0.36229 0.36565 0.38342 0.39855 0.41474 0.41904 0.43498 0.44633 0.46997 0.49243 0.50000 0.50362 0.51258 0.53549 0.54341 0.59817 0.62200 0.63435 0.66009 0.68087 0.69431 0.74259 0.77972 0.80961 0.82058 0.83581 0.85994 0.87266 0.90102 0.90654 0.93700 0.96533 0.98207 0.99885 1.00666 1.02195 1.05140 1.06484 1.06688 1.07848 1.08333 1.09385 1.09686 1.14383 1.15282 1.17155 1.19164 1.20190 1.21816 1.22696 1.25740 1.35333 1.43680 1.49611 1.66733 5.88590 5.90423 5.91824 8.67552 22.37858 22.48019 22.55653 22.56276 22.60149 22.62962 22.64737 22.67026 22.68432 31.48199 41.53990 217.55229 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 Cl O N 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 -0.090506 -0.269054 -0.366859 -0.411545 -0.031301 -0.353337 -0.349205 -0.357890 -0.698607 -0.695223 0.281686 -0.662017 0.192334 0.202301 0.248246 0.197355 0.201328 0.187049 0.186773 0.197483 0.196601 0.217647 0.237824 0.203639 0.311554 0.209536 0.217190 0.209669 0.294070 0.293258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.090506 -0.269054 -0.055305 -0.016909 0.216945 0.045346 0.024617 0.036194 -0.039497 -0.058828 0.281686 -0.074689 0.00000 5.49313995e-01 1.78459600e-01 -7.58326799e-01 1.23354731e+02 3.85334573e+00 1.15483709e+02 -5.73587637e+00 3.14104036e+00 1.12075416e+02 -16.4183 -4.1464 -0.0008 -0.0001 0.0016 8.4918 13.9461 20.1311 29.6460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9798 15.1487 29.4252 67.6031 89.4848 100.7435 111.0790 121.3814 147.8723 193.2966 212.0880 231.2205 251.6879 281.3612 336.9321 387.7896 414.7103 461.1984 490.4191 568.9194 585.1119 658.7558 669.5966 722.2231 748.1035 822.8806 865.5271 890.0055 906.1465 912.9960 942.6911 964.1120 1009.5200 1023.6630 1061.5017 1069.5556 1089.5512 1124.1058 1147.6753 1156.3746 1158.9045 1201.0306 1236.3908 1245.0930 1253.1681 1267.0564 1286.2767 1291.8913 1295.0507 1326.8022 1345.9419 1353.0654 1357.2415 1386.8193 1387.7440 1419.1220 1456.8720 1462.9349 1468.6645 1470.3694 1474.7408 1477.2283 1479.5739 1487.1407 1509.0855 1606.8869 2950.5126 2953.7603 2964.7059 2971.1422 2971.9307 2979.7370 2990.2382 3006.7008 3019.6062 3028.5886 3043.2858 3068.3564 3071.5734 3071.8864 3077.0921 3091.8635 3154.3634 3492.3479 2.8913 3.3710 3.5209 2.9133 2.9482 3.1922 2.0287 3.6155 2.2725 3.7514 1.1148 1.1138 3.8709 3.2706 4.0397 4.4363 3.1780 2.6637 2.8420 3.6081 3.8755 1.1698 5.8367 1.0731 1.1558 1.3489 1.9577 2.0527 1.7178 1.9724 1.3331 2.7221 2.9232 1.4320 3.0091 2.1837 2.2152 2.5527 1.1532 2.3061 2.0643 1.5537 1.4033 1.5008 1.1919 1.4591 1.0459 1.2541 1.1905 1.3637 1.4119 1.5120 1.5745 1.2165 1.2186 1.0921 1.0905 1.0692 1.0691 1.0942 1.0482 1.0430 1.0794 1.0884 1.8213 9.4814 1.0595 1.0623 1.0595 1.0551 1.0403 1.0365 1.0977 1.0960 1.0968 1.0933 1.1026 1.1008 1.0991 1.0566 1.0988 1.1001 1.1094 1.0770 0.0002 0.0005 0.0018 0.0078 0.0139 0.0191 0.0147 0.0314 0.0293 0.0826 0.0295 0.0351 0.1445 0.1525 0.2702 0.3931 0.3220 0.3338 0.4027 0.6881 0.7817 0.2991 1.5419 0.3298 0.3811 0.5382 0.8641 0.9580 0.8311 0.9687 0.6980 1.4908 1.7553 0.8841 1.9977 1.4718 1.5494 1.9005 0.8950 1.8169 1.6335 1.3205 1.2639 1.3708 1.1029 1.3801 1.0195 1.2332 1.1764 1.4145 1.5070 1.6310 1.7089 1.3785 1.3828 1.2959 1.3637 1.3482 1.3586 1.3939 1.3432 1.3410 1.3922 1.4183 2.4437 14.4242 5.4346 5.4605 5.4866 5.4875 5.4133 5.4222 5.7830 5.8375 5.8922 5.9084 6.0169 6.1061 6.1097 5.8747 6.1301 6.1959 6.5040 7.7393 1.3932 0.6328 0.6718 2.4619 10.2218 1.5153 2.0966 1.9085 0.7908 4.1402 1.8138 0.0011 7.7918 5.3569 0.4297 3.6988 6.2718 1.1525 2.0505 6.6989 6.4609 112.7554 71.1074 13.3591 0.9457 6.6169 2.5214 4.0364 8.7786 1.7386 1.4355 2.3623 1.4580 3.2566 2.7068 3.1295 1.6515 18.0574 0.6946 35.9537 5.3311 0.6699 6.7509 6.8806 18.8498 11.6197 1.5913 3.4762 6.0970 2.0272 7.9769 1.2519 2.0280 14.4211 12.0377 32.6838 9.3814 0.3565 12.3690 24.7392 11.0167 11.6427 11.7692 25.5360 181.2054 234.6287 1.9899 21.9410 0.8280 123.2931 23.3477 29.2528 1.4487 3.6793 2.9687 4.5960 78.9903 90.3713 50.2460 5.0533 48.1269 31.2671 1.3471 37.0412 17 8 7 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 -0.02 0.03 -0.04 0.18 -0.12 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