Gaussian 09 GINC-KIMIK2069 CBGUSER 000180399 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:8,9,5,6,18,20,17,10,11,12,13,19,4,15,3,7,16,14,2,1/E:(1,2)(3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.2/rA:43ON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s2s15;s16;s17;s2;s18s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10364.inp" -scrdir="/scratch/" chk=000180399.chk nprocshared=4 mem=3GB #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 000180399 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 17 17 18 18 19 19 20 14 15 16 19 4 5 6 21 7 22 23 8 24 25 9 26 27 10 11 28 29 30 31 32 33 12 34 13 35 14 36 14 37 16 38 39 17 18 40 20 41 20 42 43 1.382 1.4576 1.3647 1.3568 1.5478 1.5428 1.5434 1.12 1.5029 1.1086 1.1091 1.5265 1.1094 1.1082 1.5267 1.1079 1.1072 1.4085 1.4006 1.0955 1.0964 1.0959 1.0958 1.0966 1.0956 1.39 1.0902 1.3997 1.0899 1.4097 1.0868 1.3981 1.0843 1.5081 1.1074 1.1074 1.405 1.3973 1.0914 1.3976 1.0901 1.4055 1.0964 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 14 16 4 4 4 5 5 6 3 3 3 7 7 22 3 3 3 8 8 24 3 3 3 9 9 26 4 4 10 5 5 5 28 28 29 6 6 6 31 31 32 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 38 2 2 15 16 16 18 17 17 20 2 2 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 19 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 11 11 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 13 35 35 14 36 36 14 37 37 12 13 13 16 38 39 38 39 39 15 17 17 18 40 40 20 41 41 20 42 42 19 43 43 117.4403 117.8824 111.6205 109.6173 107.7528 112.6094 107.1008 107.9249 111.962 109.5788 109.7064 110.7284 109.6203 105.0128 114.6887 108.6197 108.7944 109.3863 109.3097 105.6533 112.5838 109.467 109.8863 109.1747 109.7784 105.7164 120.3887 120.2807 119.3306 111.0291 111.5013 111.63 107.4857 107.5544 107.4282 111.7064 111.5335 111.1126 107.4008 107.4731 107.3888 120.792 119.6752 119.5326 121.086 119.8537 119.0603 118.6158 121.7719 119.6124 118.3236 119.7018 121.9745 112.4259 125.7223 121.8518 105.3014 108.9646 108.9571 111.4655 111.4891 110.4808 114.4304 122.7392 122.8304 118.4779 119.8662 121.6559 119.5164 120.1228 120.3608 122.773 115.8488 121.3782 118.611 120.9296 120.4594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 19 19 16 16 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 22 22 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 11 11 4 4 10 10 7 7 34 34 7 7 35 35 10 10 36 36 11 11 37 37 1 1 38 38 39 39 2 2 15 15 16 16 40 40 17 17 41 41 2 2 42 42 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 15 15 15 16 16 19 19 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 12 13 16 38 39 15 17 20 42 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 34 12 34 13 35 13 35 14 36 14 36 14 37 14 37 1 13 1 13 1 12 1 12 2 17 2 17 2 17 18 40 18 40 20 41 20 41 19 43 19 43 18 43 18 43 -179.9711 0.0322 179.9406 60.2587 -60.3538 179.9725 -0.004 0.0075 -179.9961 69.0391 -54.2234 -169.0217 -165.4899 71.2476 -43.5507 -48.2845 -171.547 73.6547 64.9885 -57.722 -172.2674 -58.8096 178.4799 63.9345 -177.2952 59.9943 -54.551 168.8473 47.2251 -68.457 -66.2516 172.1262 56.444 51.7498 -69.8723 174.4455 -99.2615 80.6187 23.3497 -156.7701 138.75 -41.3699 -177.3679 62.8018 -57.3642 -55.0718 -174.9021 64.9319 60.1662 -59.6641 -179.8301 -57.8124 62.3932 -177.8213 63.9757 -175.8187 -56.0332 179.4313 -60.363 59.4225 -179.9369 0.2449 0.1818 -179.6364 179.9557 -0.085 -0.1629 179.7964 -0.0831 179.9393 179.7354 -0.2422 0.0459 -179.9477 -179.9138 0.0926 179.966 -0.0372 -0.0559 179.9409 -179.9478 0.0558 0.0456 -179.9508 179.5681 -0.4555 -62.4222 117.5543 61.5551 -118.4685 -0.0027 -179.9925 -179.9773 0.033 0.0061 -179.9961 179.9956 -0.0065 -0.0028 179.9985 179.9993 0.0006 -0.0042 179.9945 179.9996 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11132 LenP2D= 34974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.69D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00264 0.00273 0.00365 0.00441 0.00565 0.00680 0.00948 0.01451 0.01526 0.01934 0.02000 0.02037 0.02052 0.02059 0.02069 0.02081 0.02083 0.02090 0.02093 0.02102 0.02104 0.02123 0.02129 0.02147 0.02183 0.03231 0.03352 0.03571 0.04220 0.04650 0.04733 0.04888 0.05128 0.05409 0.05473 0.05526 0.05561 0.05581 0.06385 0.07381 0.08623 0.08818 0.09525 0.11240 0.12440 0.12549 0.13041 0.13838 0.15596 0.15782 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16024 0.16039 0.16132 0.17905 0.19132 0.21226 0.21983 0.22010 0.22412 0.22486 0.23028 0.23285 0.23758 0.23835 0.24636 0.24878 0.25121 0.25384 0.26412 0.28663 0.29053 0.29432 0.29892 0.30641 0.31560 0.32429 0.32591 0.32686 0.32778 0.32796 0.32842 0.32875 0.32966 0.33004 0.33767 0.33899 0.34089 0.34108 0.34162 0.34179 0.34193 0.34393 0.34725 0.34795 0.34810 0.34918 0.35138 0.35250 0.35471 0.36934 0.41033 0.41462 0.41685 0.43464 0.44223 0.44754 0.44984 0.45179 0.45828 0.48596 0.48834 0.51299 0.52595 RFO step: Lambda=-1.04276755D-07. 1 2 3 0.00165277 0.00000118 0.00000000 0.00000072 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A73 A74 A75 A76 A77 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 2.66137 2.76655 2.58696 2.57594 2.95715 2.93986 2.93540 2.10252 2.87532 2.09240 2.09543 2.92294 2.09264 2.09304 2.91801 2.09696 2.09583 2.68558 2.67724 2.08912 2.08901 2.08959 2.09149 2.08840 2.08954 2.66111 2.07298 2.67072 2.07381 2.67424 2.06826 2.67689 2.06741 2.86599 2.09654 2.09650 2.67226 2.67126 2.06355 2.67101 2.06990 2.67231 2.07157 2.06836 2.04947 2.05575 1.96270 1.91615 1.86377 1.98058 1.86134 1.87244 1.99136 1.90410 1.87698 1.92010 1.91028 1.85573 2.01425 1.89037 1.89936 1.90484 1.89882 1.84919 1.99682 1.88821 1.91177 1.90076 1.91202 1.84825 2.12465 2.10704 2.05136 1.92823 1.95049 1.95244 1.87650 1.87401 1.87862 1.93712 1.95093 1.93721 1.87854 1.88017 1.87682 2.12143 2.08340 2.07835 2.12833 2.08138 2.07345 2.09056 2.11911 2.07352 2.08087 2.08478 2.11752 2.01585 2.17352 2.09381 1.89917 1.93036 1.93093 1.91021 1.90884 1.88420 1.99028 2.14650 2.14640 2.06707 2.08394 2.13217 2.08078 2.09909 2.10331 2.15121 2.02185 2.11013 2.06506 2.11923 2.09889 3.14099 -0.00459 -3.12799 1.05638 -1.03051 -3.13999 0.00028 0.00012 -3.14157 1.11745 -1.03762 -3.04343 -2.94287 1.18525 -0.82057 -0.91836 -3.07343 1.20394 1.19456 -0.94611 -2.94885 -0.99359 -3.13426 1.14618 -3.05136 1.09116 -0.91159 3.06709 0.94521 -1.06177 -1.00326 -3.12514 1.15106 1.04807 -1.07382 -3.08080 -1.77477 1.34877 0.37163 -2.78802 2.40461 -0.75504 -3.10532 1.08930 -1.01862 -0.97237 -3.06094 1.11433 1.03780 -1.05077 3.12451 -0.96491 1.13257 -3.05527 1.15007 -3.03564 -0.94030 -3.11909 -1.02162 1.07373 3.11949 -0.02535 -0.00460 3.13374 -3.12001 0.02921 0.00427 -3.12970 0.00073 3.13973 -3.13762 0.00137 -0.00006 -3.13562 3.13394 -0.00162 3.14144 0.00364 0.00238 -3.13542 -3.14140 -0.00397 -0.00596 3.13148 3.13825 -0.00202 -1.03369 2.10922 1.02716 -2.11311 -0.00041 -3.14132 3.13974 -0.00116 0.00015 -3.14110 3.14103 -0.00021 0.00022 -3.14144 3.14146 -0.00019 -0.00037 3.14129 3.14132 -0.00021 -0.00001 0.00001 0.00000 0.00001 -0.00011 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00007 0.00001 0.00002 0.00006 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 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0.00024 0.00002 -0.00003 -0.00001 -0.00032 -0.00026 -0.00042 -0.00035 -0.00029 -0.00045 -0.00017 -0.00011 -0.00027 -0.00002 0.00023 0.00026 0.00003 0.00027 0.00031 -0.00013 0.00012 0.00015 -0.00029 -0.00018 -0.00018 -0.00050 -0.00039 -0.00039 -0.00043 -0.00032 -0.00031 -0.00208 -0.00194 -0.00212 -0.00198 -0.00199 -0.00185 -0.00141 -0.00131 -0.00144 -0.00156 -0.00146 -0.00159 -0.00171 -0.00162 -0.00175 0.00067 0.00073 0.00061 0.00054 0.00059 0.00048 0.00053 0.00059 0.00047 0.00012 0.00021 -0.00001 0.00008 -0.00018 -0.00022 -0.00005 -0.00009 0.00011 0.00007 0.00001 -0.00002 0.00002 -0.00002 0.00006 0.00002 -0.00005 -0.00014 -0.00002 -0.00010 -0.00002 0.00008 0.00003 0.00012 0.00133 0.00155 0.00142 0.00164 0.00145 0.00167 0.00001 -0.00007 -0.00023 -0.00031 -0.00003 -0.00002 0.00005 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00015 -0.00004 0.00001 -0.00019 0.00002 0.00007 0.00001 -0.00002 0.00005 0.00001 -0.00006 0.00001 0.00003 -0.00002 -0.00004 0.00003 -0.00006 0.00004 0.00001 0.00002 0.00003 0.00005 0.00000 0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00001 0.00006 0.00000 0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00015 0.00006 -0.00032 0.00007 0.00001 0.00016 -0.00002 0.00010 -0.00024 -0.00001 0.00010 -0.00003 0.00016 0.00004 0.00012 -0.00005 0.00008 -0.00021 0.00008 -0.00005 -0.00002 -0.00007 0.00011 -0.00001 0.00007 -0.00008 -0.00004 -0.00003 0.00007 -0.00016 -0.00003 0.00003 0.00005 0.00005 0.00008 0.00010 -0.00006 0.00004 0.00001 -0.00004 -0.00005 0.00000 0.00004 -0.00004 -0.00008 0.00000 0.00008 -0.00006 -0.00001 0.00007 0.00002 0.00004 -0.00006 0.00000 -0.00005 0.00004 0.00003 0.00012 -0.00005 -0.00004 -0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00006 0.00006 0.00048 0.00044 0.00046 0.00024 0.00002 -0.00002 -0.00001 -0.00071 -0.00049 -0.00059 -0.00067 -0.00046 -0.00055 -0.00051 -0.00030 -0.00039 -0.00031 -0.00009 -0.00006 -0.00028 -0.00006 -0.00003 -0.00049 -0.00027 -0.00023 -0.00072 -0.00065 -0.00056 -0.00096 -0.00088 -0.00080 -0.00082 -0.00075 -0.00067 -0.00208 -0.00201 -0.00229 -0.00222 -0.00216 -0.00209 -0.00154 -0.00148 -0.00157 -0.00168 -0.00161 -0.00171 -0.00180 -0.00173 -0.00183 0.00107 0.00111 0.00103 0.00096 0.00100 0.00092 0.00089 0.00093 0.00085 0.00009 0.00022 0.00002 0.00015 -0.00017 -0.00020 -0.00010 -0.00014 0.00010 0.00009 -0.00003 -0.00004 0.00006 0.00001 0.00010 0.00004 -0.00002 -0.00014 -0.00001 -0.00013 -0.00007 0.00006 -0.00001 0.00012 0.00140 0.00162 0.00155 0.00177 0.00145 0.00167 0.00000 -0.00007 -0.00024 -0.00031 -0.00002 -0.00001 0.00005 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 2.66135 2.76640 2.58692 2.57595 2.95696 2.93988 2.93547 2.10253 2.87530 2.09245 2.09543 2.92288 2.09265 2.09307 2.91799 2.09693 2.09586 2.68552 2.67728 2.08913 2.08903 2.08962 2.09154 2.08841 2.08954 2.66114 2.07299 2.67067 2.07382 2.67420 2.06826 2.67695 2.06742 2.86604 2.09653 2.09653 2.67228 2.67127 2.06355 2.67104 2.06991 2.67230 2.07157 2.06837 2.04962 2.05581 1.96238 1.91622 1.86378 1.98074 1.86132 1.87254 1.99112 1.90409 1.87707 1.92007 1.91044 1.85577 2.01438 1.89033 1.89944 1.90463 1.89890 1.84914 1.99681 1.88813 1.91187 1.90076 1.91209 1.84816 2.12461 2.10701 2.05143 1.92807 1.95046 1.95246 1.87655 1.87406 1.87870 1.93722 1.95087 1.93725 1.87855 1.88013 1.87677 2.12143 2.08344 2.07831 2.12825 2.08138 2.07353 2.09050 2.11910 2.07358 2.08089 2.08482 2.11746 2.01585 2.17348 2.09385 1.89920 1.93048 1.93087 1.91016 1.90883 1.88415 1.99030 2.14647 2.14642 2.06706 2.08395 2.13218 2.08080 2.09909 2.10329 2.15119 2.02185 2.11015 2.06504 2.11923 2.09891 3.14093 -0.00453 -3.12750 1.05682 -1.03005 -3.13975 0.00030 0.00010 -3.14157 1.11675 -1.03811 -3.04402 -2.94354 1.18478 -0.82112 -0.91887 -3.07373 1.20355 1.19425 -0.94620 -2.94891 -0.99388 -3.13432 1.14615 -3.05185 1.09089 -0.91182 3.06637 0.94457 -1.06234 -1.00422 -3.12603 1.15026 1.04724 -1.07457 -3.08147 -1.77685 1.34675 0.36934 -2.79024 2.40245 -0.75713 -3.10686 1.08782 -1.02019 -0.97405 -3.06255 1.11262 1.03600 -1.05250 3.12267 -0.96384 1.13367 -3.05424 1.15102 -3.03465 -0.93938 -3.11820 -1.02069 1.07458 3.11957 -0.02513 -0.00458 3.13390 -3.12017 0.02900 0.00417 -3.12984 0.00083 3.13982 -3.13766 0.00133 0.00000 -3.13561 3.13404 -0.00157 3.14142 0.00351 0.00237 -3.13555 -3.14147 -0.00391 -0.00597 3.13159 3.13966 -0.00039 -1.03215 2.11098 1.02862 -2.11144 -0.00042 -3.14138 3.13950 -0.00147 0.00013 -3.14110 3.14108 -0.00015 0.00024 -3.14143 3.14147 -0.00020 -0.00037 3.14131 3.14131 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.007902 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.297195e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 17 17 18 18 19 19 20 14 15 16 19 4 5 6 21 7 22 23 8 24 25 9 26 27 10 11 28 29 30 31 32 33 12 34 13 35 14 36 14 37 16 38 39 17 18 40 20 41 20 42 43 1.4083 1.464 1.369 1.3631 1.5649 1.5557 1.5533 1.1126 1.5216 1.1073 1.1089 1.5468 1.1074 1.1076 1.5441 1.1097 1.1091 1.4212 1.4167 1.1055 1.1055 1.1058 1.1068 1.1051 1.1057 1.4082 1.097 1.4133 1.0974 1.4151 1.0945 1.4166 1.094 1.5166 1.1094 1.1094 1.4141 1.4136 1.092 1.4134 1.0953 1.4141 1.0962 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A73 A74 A75 A76 A77 14 16 4 4 4 5 5 6 3 3 3 7 7 22 3 3 3 8 8 24 3 3 3 9 9 26 4 4 10 5 5 5 28 28 29 6 6 6 31 31 32 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 38 2 2 15 16 16 18 17 17 20 2 2 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 19 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 11 11 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 13 35 35 14 36 36 14 37 37 12 13 13 16 38 39 38 39 39 15 17 17 18 40 40 20 41 41 20 42 42 19 43 43 117.426 117.7859 112.4543 109.7871 106.7862 113.4789 106.6468 107.2827 114.0966 109.097 107.5428 110.0136 109.4511 106.3257 115.4083 108.3102 108.8254 109.1392 108.7943 105.9507 114.4095 108.1863 109.5361 108.9058 109.5508 105.8967 121.7334 120.7247 117.5342 110.4792 111.7551 111.8663 107.5156 107.373 107.6371 110.9888 111.78 110.9939 107.6324 107.7258 107.5338 121.5489 119.3702 119.0807 121.9444 119.2542 118.8001 119.78 121.416 118.8038 119.2251 119.4491 121.3249 115.4994 124.5336 119.9666 108.8146 110.6014 110.6339 109.4468 109.3682 107.9566 114.0349 122.9854 122.9796 118.4345 119.4009 122.1646 119.2198 120.2691 120.5111 123.255 115.8435 120.9015 118.3194 121.4228 120.2578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 19 19 16 16 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 22 22 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 11 11 4 4 10 10 7 7 34 34 7 7 35 35 10 10 36 36 11 11 37 37 1 1 38 38 39 39 2 2 15 15 16 16 40 40 17 17 41 41 2 2 42 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 15 15 15 16 16 19 19 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 12 13 16 38 39 15 17 20 42 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 34 12 34 13 35 13 35 14 36 14 36 14 37 14 37 1 13 1 13 1 12 1 12 2 17 2 17 2 17 18 40 18 40 20 41 20 41 19 43 19 43 18 43 18 179.9657 -0.2629 -179.2204 60.526 -59.0436 -179.9084 0.016 0.0068 -179.9984 64.0254 -59.4512 -174.3757 -168.6139 67.9095 -47.015 -52.6179 -176.0945 68.9809 68.4431 -54.208 -168.9569 -56.9288 -179.5798 65.6713 -174.8303 62.5187 -52.2302 175.7315 54.1566 -60.835 -57.4825 -179.0575 65.9509 60.0497 -61.5253 -176.5169 -101.6869 77.2786 21.2927 -159.7419 137.774 -43.2606 -177.9217 62.4121 -58.3624 -55.7129 -175.3791 63.8464 59.4617 -60.2045 179.021 -55.2853 64.8912 -175.0542 65.8939 -173.9296 -53.8751 -178.7108 -58.5343 61.5202 178.7334 -1.4526 -0.2637 179.5503 -178.7632 1.6736 0.2445 -179.3187 0.042 179.8933 -179.7726 0.0787 -0.0035 -179.6578 179.5616 -0.0926 179.9914 0.2088 0.1362 -179.6464 -179.989 -0.2272 -0.3415 179.4204 179.8087 -0.1157 -59.2263 120.8492 58.852 -121.0725 -0.0237 -179.9843 179.894 -0.0666 0.0085 -179.9715 179.9679 -0.0121 0.0124 -179.991 179.9924 -0.011 -0.0209 179.9824 179.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 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6.668470 7.291762 6.196839 4.750202 3.429056 2.181488 1.095344 3.429491 2.183949 11.017984 10.744323 11.014457 9.829068 11.472736 12.990544 13.056902 11.368090 12.556289 11.079345 13.500469 13.672046 14.714933 8.600824 9.458371 6.091957 7.290416 5.395341 5.394608 2.547105 0.000000 5.713758 2.088688 11.744079 11.130227 11.844063 13.176653 9.658672 12.865556 13.986458 9.368048 8.685910 8.101587 7.289536 6.945128 4.510422 3.313024 3.869917 3.432734 1.096229 2.189459 11.185072 11.772032 11.374968 10.865190 12.256987 13.173547 13.796908 13.008844 13.867613 12.656281 13.521496 14.235080 14.968792 10.265958 9.131554 8.110764 6.653573 4.679582 4.674607 4.959985 4.354580 0.000000 6.093758 3.421944 12.547699 11.865431 12.409134 14.054731 10.344972 13.200502 14.927552 9.713946 9.657591 8.325540 8.255103 7.491336 5.383169 3.870737 3.442362 2.192919 2.181190 1.094528 12.165180 12.321861 12.274355 11.353448 12.890759 14.194670 14.531442 13.187302 14.269028 12.901915 14.597219 15.034144 15.958623 10.424746 10.331150 7.998270 7.914342 5.816017 5.812523 4.372409 2.540197 2.528638 0.000000 1.1409959 0.0953394 0.0922554 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= 229 230 230 230 230 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11016 LenP2D= 34541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.05D-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= 229 229 230 230 230 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.165601206315 -828.279767038098 -0.114165831783 -828.513483111373 -0.233716073275 -828.515804730873 -0.002321619500 -828.543829016109 -0.028024285236 -828.544956244313 -0.001127228204 -828.545009677610 -0.000053433297 -828.545025025006 -0.000015347397 -828.545271046805 -0.000246021799 -828.545275565389 -0.000004518584 -828.545273865157 0.000001700232 -828.545276217898 -0.000002352741 -828.545276267338 -0.000000049441 -828.545276268553 -0.000000001215 -828.545276268660 -0.000000000107 -828.545276268698 -0.000000000037 -828.545276269 16 8.249270985999e+02 -4.750294925502e+03 1.684673329813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.80458324e-02 3.75793928e-01 -2.95040968e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009774900 -0.000282765 -0.001475274 0.002036116 -0.005420613 -0.000475174 0.002103994 -0.006792109 0.001813081 0.003157129 -0.001389005 0.005831213 -0.006058346 -0.001813813 -0.009393174 0.000098887 -0.001439736 0.001650368 0.008512162 0.001367515 0.007211793 0.002468745 0.002810390 0.000310178 0.005630184 0.000718091 -0.001470840 0.002933594 0.004618555 0.000879182 0.001640038 -0.003900156 -0.000875559 0.001241561 -0.001506453 -0.000477514 -0.002001780 -0.004879007 -0.001671481 -0.001712193 0.014252295 0.001642180 0.002852100 0.008518066 0.001689528 -0.002360168 -0.010193932 -0.001923499 0.010565675 0.005003654 0.002508601 -0.002895503 0.009897858 0.001026804 -0.002628699 -0.005352771 -0.001235151 -0.009016503 -0.002714775 -0.001914665 0.002271887 0.002473035 0.003829333 -0.000772265 -0.000482757 -0.001082509 0.000887111 -0.001227426 -0.002783097 0.001103355 -0.000434082 0.000033592 -0.000476970 0.000633282 -0.000030556 -0.001312052 -0.000803110 0.000159506 0.000074454 -0.000032513 0.000896480 -0.000780257 0.005272664 -0.003286980 0.005739552 0.000214848 0.000584267 -0.002060375 0.002305305 0.005285296 -0.004070447 -0.004937406 -0.002847870 0.001012660 0.004333406 -0.003485170 0.006488867 -0.002156422 0.000753119 0.002727032 0.002924902 0.001715831 0.002783194 -0.003828437 0.000602550 -0.003592650 0.003218498 -0.000097831 -0.004128770 -0.004940714 -0.001261500 -0.002901792 -0.003721210 -0.002246301 -0.003322930 -0.004025129 0.000132607 0.000268276 -0.001007409 -0.000113465 -0.000888352 0.003462131 0.000371845 -0.000372567 0.000461309 0.000007243 -0.005469053 0.000795943 -0.000786985 0.014252295 0.003835939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.553021749066 -828.553035499723 -0.000013750657 -828.553035463857 0.000000035867 -828.553035546612 -0.000000082755 -828.553035553509 -0.000000006897 -828.553035554583 -0.000000001074 -828.553035554596 -0.000000000014 -828.553035554619 -0.000000000022 -828.553035555 8 8.241818930555e+02 -4.712927132376e+03 1.666427489850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792448 -14.001630 -9.961803 -9.959178 -9.951778 -9.940271 -9.927500 -9.919468 -9.915612 -9.905047 -9.904724 -9.902847 -9.902003 -9.900637 -9.895325 -9.890506 -9.886201 -9.881983 -9.878632 -9.877394 -0.969736 -0.870247 -0.776221 -0.735271 -0.733518 -0.718338 -0.684542 -0.675879 -0.664506 -0.646500 -0.620587 -0.579602 -0.570172 -0.561558 -0.550539 -0.540838 -0.516878 -0.482605 -0.475977 -0.468982 -0.433030 -0.430606 -0.426733 -0.416468 -0.411337 -0.407866 -0.402426 -0.391320 -0.380442 -0.373675 -0.365495 -0.357138 -0.355381 -0.350905 -0.345054 -0.336626 -0.331634 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85939 0.94071 0.91034 0.99765 1.14248 1.29705 0.21701 0.33736 0.45594 1.15975 0.83033 0.88637 0.75071 0.94821 1.13650 0.84185 -0.08554 0.28259 0.26546 1.17439 0.81411 0.72608 0.56644 0.85905 0.87918 0.85386 0.03390 0.05703 0.01955 1.17427 0.81410 0.71877 0.71632 0.86176 0.92934 0.88149 0.09612 0.28146 0.14876 1.17430 0.81425 0.72148 0.64923 0.91400 0.84928 0.89114 0.17024 0.06236 0.17088 1.17431 0.81424 0.72255 0.63162 0.86446 0.91099 0.87576 0.08818 0.19045 0.12262 1.17439 0.81397 0.75313 0.40326 0.90135 0.90284 0.77807 -0.14504 -0.27286 0.17125 1.17425 0.81439 0.72381 0.68723 0.90736 0.88679 0.90836 0.21953 0.17458 0.21794 1.17425 0.81435 0.72357 0.69211 0.90199 0.91648 0.88353 0.20419 0.23895 0.16866 1.17440 0.81403 0.75266 0.54897 0.91640 0.92112 0.77176 0.10497 0.14035 0.25586 1.17438 0.81397 0.74792 0.57926 0.91107 0.92803 0.77169 0.09385 0.16277 0.23838 1.17434 0.81409 0.74737 0.55365 0.91772 0.91950 0.79254 0.07880 0.15902 0.24051 1.17431 0.81411 0.74541 0.53724 0.92328 0.90823 0.80802 0.04641 0.11749 0.27938 1.17446 0.81403 0.77493 0.30924 0.75759 0.95330 0.82149 -0.06384 -0.10034 0.17819 1.17437 0.81407 0.74562 0.64813 0.83451 0.81191 0.95828 0.06424 0.10663 0.17834 1.17443 0.81393 0.76653 0.42129 0.88683 0.89843 0.76725 -0.09134 0.08754 0.21136 1.17437 0.81403 0.75329 0.54776 0.93105 0.92099 0.76626 0.07118 0.12904 0.23085 1.17445 0.81413 0.76059 0.50309 0.91447 0.93667 0.74193 -0.02300 0.13387 0.21907 1.17444 0.81417 0.77034 0.49152 0.87771 0.93902 0.76225 0.14526 0.16860 0.21932 1.17440 0.81418 0.75625 0.50908 0.93610 0.90591 0.76965 0.13634 -0.04971 0.22921 0.51713 0.27970 0.51409 0.27818 0.51262 0.28541 0.51425 0.26269 0.51590 0.27498 0.51484 0.29101 0.51480 0.28054 0.51102 0.27370 0.51257 0.26597 0.51296 0.27514 0.51078 0.27742 0.51247 0.26559 0.51108 0.27449 0.51647 0.25171 0.51627 0.25358 0.51262 0.24380 0.51677 0.23277 0.50925 0.25332 0.50924 0.25393 0.51016 0.21085 0.51487 0.24628 0.51657 0.24256 0.51355 0.25582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.290234 -0.016221 0.016401 -0.622392 -0.417141 -0.395169 0.519631 -0.714242 -0.718091 -0.400526 -0.421320 -0.397535 -0.353883 0.380950 -0.336096 0.063761 -0.338840 -0.175272 -0.362633 -0.181411 0.203174 0.207726 0.201966 0.223065 0.209124 0.194150 0.204658 0.215281 0.221464 0.211896 0.211794 0.221934 0.214437 0.231819 0.230155 0.243575 0.250461 0.237427 0.236828 0.278985 0.238846 0.240867 0.230631 0.00000 -9.50536412e-02 3.10985781e-01 -3.98828967e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2416 0.7904 -0.1014 0.8327 -101.3945 -115.4994 -125.8523 -8.3995 2.0162 1.0970 12.8542 -1.2507 -11.6036 -8.3995 2.0162 1.0970 -223.4377 32.4509 -16.4962 -27.3973 47.9897 -13.9750 -16.4518 8.0277 2.4637 -0.4755 -12838.6465 -994.9189 -554.5661 -185.4895 159.9128 -27.5284 -20.7124 -68.8559 -23.1337 -2500.5706 -2564.1928 -260.2406 -1.5455 -22.3431 39.2144 0 -828.5530356 4.545E-9 1.854E-5 9.5567975,-0.9298303,-8.6269672,-6.2448525,1.4989775,0.8156292 C01 [X(C18H23N1O1)] -0.0950536 0.3109858 -0.0398829 @ 0.000025332 0.000000564 0.000000830 0.000004275 0.000011271 0.000009955 -0.000031076 -0.000070952 0.000061283 0.000058379 0.000011915 -0.000068421 0.000020758 0.000058024 0.000007519 0.000012014 0.000034033 0.000015964 -0.000021549 0.000000915 -0.000018888 -0.000034326 -0.000033570 0.000009092 -0.000012981 -0.000015861 0.000000279 -0.000027350 -0.000011279 0.000008213 -0.000012723 -0.000005105 -0.000020509 0.000040680 -0.000021754 0.000002334 0.000050227 0.000000261 0.000009490 -0.000024058 0.000015674 0.000008965 -0.000005873 -0.000030570 0.000005847 -0.000021521 0.000017809 0.000009483 0.000011446 -0.000006321 -0.000012409 0.000004148 -0.000003698 0.000002770 -0.000004363 0.000003456 -0.000005035 -0.000008804 -0.000016894 -0.000006103 -0.000007031 0.000007990 -0.000002210 -0.000001387 0.000027000 -0.000006350 -0.000006121 -0.000015976 -0.000000456 -0.000004068 0.000012688 0.000018726 -0.000022016 0.000010725 -0.000014648 0.000004848 0.000003656 -0.000013725 0.000002842 -0.000007581 0.000012215 -0.000006175 0.000003607 -0.000016594 0.000010064 -0.000002071 0.000012084 -0.000011377 0.000005202 0.000027420 -0.000001367 -0.000005689 -0.000013014 0.000008261 0.000006122 0.000010752 0.000007359 0.000005380 -0.000006474 0.000002970 0.000002135 0.000003642 -0.000001451 -0.000005185 -0.000009547 -0.000007843 0.000006395 0.000004320 0.000000465 -0.000005472 -0.000010891 0.000000757 0.000000662 -0.000022167 0.000017667 0.000012184 0.000000426 -0.000004175 -0.000003711 0.000006057 -0.000001199 0.000000016 0.000004921 -0.000003644 0.000002693 -0.000006239 -0.000000013 0.000001311 0.000001090 246.19869999999986 AuxInfo=1/0/N:8,9,5,6,18,20,17,10,11,12,13,19,4,15,3,7,16,14,2,1/E:(1,2)(3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.2/rA:43ON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s2s15;s16;s17;s2;s18s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000180399 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:8,9,5,6,18,20,17,10,11,12,13,19,4,15,3,7,16,14,2,1/E:(1,2)(3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.2/rA:43ON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s2s15;s16;s17;s2;s18s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15743.inp" -scrdir="/scratch/" chk=000180399-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 000180399 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000068 0.083783 0.026312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.279877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.7647040285 246 572 246 73 73 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:8,9,5,6,18,20,17,10,11,12,13,19,4,15,3,7,16,14,2,1/E:(1,2)(3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.2/rA:43ON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s2s15;s16;s17;s2;s18s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665034 0.000000 6.563589 9.699729 0.000000 5.781152 9.053884 1.564857 0.000000 6.572034 9.817233 1.555704 2.593965 0.000000 8.050240 11.140916 1.553345 2.550964 2.599742 0.000000 4.259960 7.574900 2.590003 1.521553 3.158637 3.924344 0.000000 7.371297 10.822010 2.622514 3.239526 1.546755 3.140866 3.965935 0.000000 9.064452 12.000211 2.603792 3.959773 3.124009 1.544147 5.173551 3.702404 0.000000 3.690524 7.289323 3.557676 2.570885 3.572252 4.925187 1.421150 4.019571 6.137371 0.000000 3.764023 6.638149 3.328157 2.554397 4.062842 4.619961 1.416734 5.154650 5.720160 2.426581 0.000000 2.387896 6.047287 4.768762 3.869263 4.675868 6.215745 2.469191 5.207983 7.348578 1.408196 2.813447 0.000000 2.500381 5.231741 4.604979 3.865248 5.070271 5.980677 2.474524 6.140918 7.006268 2.822126 1.413283 2.451910 0.000000 1.408339 4.859883 5.198653 4.376033 5.324008 6.664356 2.854693 6.158003 7.728677 2.442375 2.441084 1.415147 1.416551 0.000000 1.463994 2.421860 7.352721 6.650445 7.507299 8.802016 5.159994 8.482716 9.739723 4.895998 4.300976 3.726373 2.888732 2.454799 0.000000 2.423952 1.368959 8.769713 8.069219 8.797420 10.247573 6.558153 9.696585 11.166227 6.110381 5.792475 4.805040 4.386176 3.739202 1.516617 0.000000 2.765725 2.445725 9.269151 8.529152 9.117911 10.780020 7.010938 9.836253 11.731632 6.288217 6.497545 4.891382 5.157402 4.171158 2.575779 1.414099 0.000000 4.179270 2.834057 10.663886 9.938191 10.462916 12.181478 8.421320 11.152684 13.109999 7.663579 7.902306 6.259055 6.548691 5.584512 3.848457 2.429291 1.413571 0.000000 4.763173 1.363131 10.984589 10.335589 11.022849 12.446670 8.839415 11.976380 13.296778 8.447766 7.961694 7.142142 6.550006 6.057981 3.686349 2.339227 2.774350 2.427743 0.000000 5.018235 2.443763 11.468828 10.781317 11.363218 12.970757 9.261631 12.176418 13.855265 8.661521 8.563163 7.282887 7.160632 6.409986 4.290703 2.776902 2.438579 1.413436 1.414125 0.000000 6.332320 9.188224 1.112605 2.166175 2.156340 2.162790 2.748520 3.535073 2.823966 3.885032 2.991351 4.884306 4.207636 5.016217 6.928609 8.371944 9.007927 10.392563 10.494415 11.085647 0.000000 6.240414 9.684685 2.192838 1.107250 2.826604 2.845681 2.166635 2.897035 4.299617 2.685482 3.439487 4.082790 4.625324 4.876738 7.264313 8.611636 8.921808 10.311324 10.921745 11.253734 3.083628 0.000000 6.256633 9.327037 2.173561 1.108852 3.525200 2.650895 2.160635 4.180819 4.108871 3.374363 2.749195 4.562711 4.124031 4.862599 6.973195 8.436787 9.013244 10.424284 10.640831 11.183896 2.524836 1.773641 0.000000 5.603308 8.850094 2.174612 2.770348 1.107376 3.534627 2.752404 2.177588 4.131701 2.902201 3.578533 3.798285 4.347865 4.434729 6.571246 7.802482 8.075982 9.403662 10.021661 10.317992 2.479115 3.092814 3.798645 0.000000 7.235112 10.283777 2.181511 3.531397 1.107587 2.882561 4.079820 2.173261 2.822266 4.554344 4.765107 5.535805 5.717747 6.051825 8.064523 9.333886 9.699998 11.015059 11.478959 11.858946 2.418158 3.866292 4.336558 1.768374 0.000000 8.213710 11.158596 2.172600 2.713609 3.536023 1.109665 4.082721 4.156064 2.173966 5.261443 4.568548 6.517248 5.972429 6.818475 8.852468 10.339663 10.972355 12.383120 12.493390 13.102028 2.479106 3.139166 2.341052 4.335005 3.859911 0.000000 8.464099 11.731927 2.189773 2.789720 2.895696 1.109069 4.261054 2.855965 2.181885 5.056715 5.197169 6.430364 6.548768 7.073924 9.344555 10.758025 11.181727 12.579703 13.015467 13.453006 3.085738 2.633752 2.953985 3.874052 3.338420 1.770755 0.000000 7.588239 11.008237 3.566699 4.201641 2.193430 4.160319 4.681652 1.105516 4.493574 4.483900 5.834541 5.489956 6.654667 6.499795 8.745931 9.852003 9.875802 11.131462 12.094063 12.199587 4.341471 3.867564 5.203998 2.494138 2.512817 5.208588 3.906671 0.000000 8.386365 11.816761 2.928783 3.705305 2.209519 2.861056 4.724567 1.105455 3.210476 4.953391 5.884034 6.213483 6.991078 7.127872 9.460310 10.717431 10.900536 12.229414 12.997890 13.236508 3.883220 3.305373 4.456201 3.109693 2.536752 3.905444 2.352196 1.783205 0.000000 7.021663 10.592408 2.900215 2.943985 2.211148 3.487736 3.610140 1.105765 4.395717 3.470011 4.950424 4.718028 5.909127 5.807177 8.220132 9.413030 9.485559 10.804167 11.732747 11.879278 3.909117 2.288949 3.887597 2.567340 3.108925 4.340482 3.023668 1.781826 1.784790 0.000000 8.896213 11.592647 2.841323 4.262296 3.421804 2.198547 5.271362 4.353984 1.106767 6.332469 5.556713 7.419284 6.768065 7.609826 9.427434 10.854627 11.516544 12.877809 12.892939 13.531258 2.611048 4.837279 4.360423 4.258690 2.940919 2.564039 3.108614 5.070435 4.060729 5.092912 0.000000 9.227713 12.249391 2.926074 4.364648 2.859194 2.207278 5.486134 3.204830 1.105136 6.245191 6.163944 7.434312 7.371270 7.934508 9.991434 11.357952 11.821866 13.174515 13.505652 13.979533 3.275764 4.565228 4.751136 3.898817 2.340535 3.106656 2.536328 3.796578 2.634721 4.082884 1.785288 0.000000 10.063890 12.984862 3.555842 4.743574 4.159378 2.197832 6.066791 4.525148 1.105735 7.064787 6.608576 8.320566 7.938778 8.707318 10.722268 12.169895 12.758309 14.145469 14.296101 14.880878 3.804048 4.985905 4.717199 5.197772 3.881954 2.485806 2.543971 5.320632 3.837399 5.150130 1.786835 1.783330 0.000000 4.552527 8.206793 3.704563 2.780229 3.480032 4.919826 2.179957 3.486552 6.138639 1.096975 3.424531 2.165178 3.919047 3.431426 5.855328 6.969838 6.982490 8.309152 9.306020 9.402159 4.298085 2.459784 3.683492 2.950866 4.527673 5.385475 4.822488 3.883009 4.413147 2.739500 6.507057 6.123382 7.020756 0.000000 4.659272 7.151740 3.303008 2.753007 4.338778 4.359599 2.175088 5.548525 5.372065 3.424875 1.097413 3.910792 2.167035 3.430232 4.950556 6.466898 7.317446 8.700063 8.506036 9.240137 2.739239 3.781874 2.592337 4.069670 4.902811 4.102686 5.082908 6.325435 6.125352 5.458542 5.087123 5.976471 6.177207 4.337280 0.000000 2.567809 6.139825 5.628425 4.757303 5.326037 7.057392 3.465881 5.639547 8.170083 2.188064 3.907795 1.094475 3.435451 2.166338 4.028176 4.807302 4.573015 5.846697 7.085071 7.011301 5.833089 4.791243 5.508497 4.409386 6.177586 7.436799 7.169618 5.753041 6.682813 5.083685 8.299837 8.153546 9.147294 2.511984 5.005073 0.000000 2.792834 4.676640 5.354326 4.725399 5.910329 6.656388 3.455059 7.090312 7.587711 3.915943 2.171317 3.451896 1.094028 2.194290 2.587448 4.086631 5.109871 6.429315 6.034730 6.831713 4.782106 5.572410 4.827189 5.217463 6.444073 6.542650 7.325934 7.609644 7.903773 6.928046 7.216947 8.023067 8.491912 5.012889 2.479863 4.348469 0.000000 2.125360 2.700020 7.457735 6.624922 7.828667 8.818598 5.190346 8.821461 9.834138 5.106977 4.204329 4.079579 2.853130 2.762045 1.109443 2.156703 3.290475 4.464094 3.990828 4.752808 7.020194 7.264374 6.776166 6.985869 8.438653 8.733002 9.365954 9.206672 9.740422 8.501722 9.523240 10.199011 10.756256 6.107078 4.719212 4.512662 2.356977 0.000000 2.125747 2.696070 7.085717 6.600056 7.221258 8.531046 5.174169 8.337766 9.325611 5.096365 4.186458 4.072926 2.836498 2.752011 1.109421 2.155678 3.290816 4.462871 3.986660 4.749703 6.526388 7.330870 6.934124 6.295276 7.644661 8.599877 9.176960 8.586851 9.292054 8.218299 8.907766 9.570794 10.321935 6.099445 4.702893 4.512407 2.343710 1.794604 0.000000 2.379626 3.416726 8.691567 7.919255 8.453004 10.203427 6.424235 9.046462 11.191702 5.541035 6.114437 4.133363 4.879929 3.687030 2.794215 2.169843 1.091982 2.198655 3.865128 3.444616 8.544376 8.209541 8.481411 7.408996 9.089818 10.459753 10.522617 9.049678 10.121525 8.644380 11.064718 11.228403 12.219697 6.129299 7.037009 3.651013 5.065749 3.558418 3.560513 0.000000 4.828894 3.929400 11.206287 10.465897 10.899856 12.729417 8.968403 11.465632 13.671516 8.073089 8.592725 6.668470 7.291762 6.196840 4.750202 3.429056 2.181488 1.095344 3.429491 2.183949 11.017984 10.744323 11.014457 9.829068 11.472737 12.990544 13.056902 11.368091 12.556290 11.079346 13.500469 13.672046 14.714933 8.600824 9.458372 6.091958 7.290416 5.395341 5.394608 2.547105 0.000000 5.713758 2.088688 11.744078 11.130227 11.844063 13.176653 9.658672 12.865556 13.986458 9.368048 8.685910 8.101587 7.289536 6.945128 4.510422 3.313024 3.869917 3.432733 1.096228 2.189458 11.185072 11.772031 11.374968 10.865189 12.256987 13.173546 13.796908 13.008843 13.867613 12.656281 13.521495 14.235080 14.968792 10.265958 9.131554 8.110764 6.653573 4.679582 4.674606 4.959984 4.354579 0.000000 6.093758 3.421944 12.547698 11.865431 12.409134 14.054731 10.344972 13.200502 14.927552 9.713946 9.657591 8.325540 8.255103 7.491337 5.383169 3.870736 3.442362 2.192919 2.181189 1.094528 12.165180 12.321861 12.274354 11.353448 12.890760 14.194669 14.531441 13.187302 14.269028 12.901915 14.597219 15.034143 15.958623 10.424746 10.331150 7.998270 7.914341 5.816016 5.812523 4.372409 2.540197 2.528637 0.000000 C18H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:8,9,5,6,18,20,17,10,11,12,13,19,4,15,3,7,16,14,2,1/E:(1,2)(3,4)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.2/rA:43ON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s2s15;s16;s17;s2;s18s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1409958 0.0953394 0.0922554 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= 13861 NPrTT= 69867 LenC2= 11016 LenP2D= 34541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.05D-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= 230 230 230 230 230 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.195678268575 -828.302364177741 -0.106685909166 -828.522312274747 -0.219948097005 -828.523409693990 -0.001097419243 -828.551726728696 -0.028317034706 -828.552848341984 -0.001121613288 -828.552904380287 -0.000056038303 -828.552917894518 -0.000013514231 -828.552923982876 -0.000006088358 -828.552923814152 0.000000168724 -828.552924441650 -0.000000627499 -828.552924550263 -0.000000108612 -828.552924572244 -0.000000021982 -828.552924573496 -0.000000001251 -828.552924573660 -0.000000000165 -828.552924573664 -0.000000000004 -828.552924574 16 8.241824115592e+02 -4.712927791488e+03 1.666427751327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064944. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.36D+02 1.11D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.14D+02 1.74D+00. 129 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.50D-01 5.72D-02. 129 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.54D-04 1.22D-03. 70 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.32D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 7.08D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 595 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.080 3.621 192.407 13.183 -4.937 120.606 454.484 7.889 399.288 37.767 -18.385 194.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3199.200S Fri Oct 6 00:30:40 2017 -18.79245 -14.00162 -9.96180 -9.95918 -9.95177 -9.94027 -9.92750 -9.91947 -9.91561 -9.90505 -9.90472 -9.90285 -9.90200 -9.90064 -9.89530 -9.89050 -9.88619 -9.88196 -9.87863 -9.87740 -0.96973 -0.87024 -0.77622 -0.73526 -0.73352 -0.71834 -0.68454 -0.67588 -0.66451 -0.64650 -0.62059 -0.57960 -0.57017 -0.56156 -0.55054 -0.54084 -0.51688 -0.48261 -0.47598 -0.46898 -0.43303 -0.43060 -0.42673 -0.41646 -0.41134 -0.40785 -0.40241 -0.39132 -0.38044 -0.37367 -0.36550 -0.35714 -0.35537 -0.35091 -0.34505 -0.33663 -0.33163 -0.32423 -0.32258 -0.31478 -0.30827 -0.29555 -0.29289 -0.28220 -0.27809 -0.26568 -0.26356 -0.26147 -0.25699 -0.23644 -0.22424 -0.20858 -0.18740 -0.06488 -0.04996 -0.03617 -0.02226 0.05255 0.07732 0.07756 0.08788 0.09067 0.09881 0.10091 0.10511 0.11158 0.11288 0.12623 0.12835 0.13466 0.13644 0.14429 0.14865 0.14981 0.15458 0.16056 0.16175 0.16509 0.16748 0.17085 0.17759 0.18226 0.18953 0.19214 0.19489 0.19620 0.19949 0.21165 0.21608 0.21901 0.22384 0.22864 0.23615 0.24165 0.25087 0.25671 0.25925 0.27175 0.27258 0.27888 0.28339 0.28706 0.29886 0.31213 0.31392 0.32181 0.32430 0.32668 0.32922 0.33243 0.33491 0.33937 0.34305 0.34570 0.35392 0.36080 0.36444 0.36652 0.37794 0.38066 0.38675 0.39176 0.39623 0.40233 0.40870 0.41357 0.41398 0.42094 0.42732 0.43145 0.43630 0.44081 0.45087 0.45808 0.46398 0.47012 0.48923 0.49862 0.49983 0.51367 0.53108 0.54036 0.55041 0.55778 0.57956 0.59370 0.59966 0.60127 0.61462 0.62376 0.62959 0.63409 0.64558 0.66479 0.67768 0.69370 0.72727 0.72777 0.76178 0.78296 0.83219 0.83443 0.86216 0.87840 0.88082 0.88751 0.89636 0.91598 0.92749 0.93936 0.94440 0.94944 0.97877 1.00331 1.01527 1.01990 1.03524 1.03664 1.05226 1.06555 1.07741 1.08286 1.09339 1.10346 1.10898 1.11876 1.14074 1.15233 1.16368 1.17087 1.18727 1.19584 1.21633 1.23210 1.25882 1.28678 1.30708 1.34919 1.35657 1.37189 1.39762 1.40562 1.45118 1.48306 1.50375 1.81686 22.32113 22.36510 22.48257 22.50303 22.52978 22.54758 22.57940 22.58744 22.61100 22.62789 22.64041 22.65683 22.67454 22.68910 22.70362 22.72420 22.73023 22.79273 31.53434 41.56832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.290219 -0.016296 0.016557 -0.622470 -0.416855 -0.394951 0.519468 -0.714391 -0.718258 -0.400393 -0.421211 -0.397588 -0.353840 0.380957 -0.336160 0.063887 -0.338825 -0.175291 -0.362613 -0.181426 0.203132 0.207714 0.201970 0.223027 0.209032 0.194080 0.204585 0.215294 0.221454 0.211910 0.211811 0.221935 0.214458 0.231783 0.230139 0.243600 0.250436 0.237444 0.236830 0.278949 0.238850 0.240867 0.230617 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 O N C C C C C C C C C C C C C C C C C C -0.290219 -0.016296 0.219689 -0.212786 0.015204 0.003714 0.519468 -0.065732 -0.070054 -0.168609 -0.191072 -0.153989 -0.103404 0.380957 0.138113 0.063887 -0.059876 0.063560 -0.121746 0.049191 0.00000 9.75023328e-02 3.04546806e-01 7.12675754e-02 3.05080211e+02 3.62056543e+00 1.92407137e+02 1.31834376e+01 -4.93689575e+00 1.20606041e+02 -30.8795 -6.7887 -2.4726 -0.0013 -0.0007 -0.0005 12.3184 19.9023 25.7657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.3005 19.2321 25.4357 40.0454 58.2742 68.6112 84.9294 107.6054 110.2300 158.7890 176.6246 201.4500 209.6535 212.2183 231.0170 266.0960 280.3743 323.6477 342.3019 350.6688 402.9646 412.2569 456.8584 469.6732 472.1330 502.9353 520.7103 550.0648 608.2657 625.9727 635.6869 713.6723 740.7840 744.9038 753.1814 762.6620 772.2849 801.6872 816.3066 820.5390 833.5925 841.9619 894.9147 908.1013 929.0801 940.5911 956.9501 960.3155 963.5065 964.5594 1002.4521 1003.1891 1006.1295 1006.5049 1019.3983 1026.0220 1039.0740 1054.6161 1076.4526 1086.8987 1121.8890 1145.1767 1150.7565 1162.0915 1178.2574 1182.7956 1202.1318 1213.7233 1224.5280 1244.8626 1245.2941 1269.4901 1273.2894 1277.5046 1304.9110 1315.6827 1319.8724 1332.6904 1342.5883 1355.0605 1359.1818 1382.3001 1384.1531 1389.1501 1414.9720 1417.1954 1455.2642 1459.8673 1464.0014 1467.6454 1477.3781 1479.3275 1482.9690 1484.8936 1491.8681 1501.2991 1568.3225 1583.5058 1588.5568 1622.9921 2943.2938 2956.3645 2962.6203 2973.4871 2974.0772 2978.5512 2985.0358 3010.8041 3012.7122 3026.5788 3030.3914 3066.6805 3069.3934 3071.6850 3074.3896 3116.8184 3121.9394 3128.3334 3142.2412 3157.6993 3161.8548 3166.9914 3189.4581 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0.3258 0.2950 0.3394 0.5686 0.3588 0.4231 0.4229 0.5603 1.4521 1.3137 1.6018 0.9131 0.5758 1.2142 0.5636 0.4028 1.0146 0.5311 0.7609 0.8171 1.2503 0.8827 0.7515 0.6163 0.8146 0.7904 0.7746 0.9194 3.5158 0.9106 3.2602 0.8407 0.8136 1.7972 1.0507 1.0836 1.4390 1.6154 1.0295 1.1407 1.0221 1.4673 1.8865 0.8539 1.0384 1.0244 0.9113 1.7542 3.5076 2.3373 1.2408 1.2014 1.0642 1.4657 1.3447 1.5731 4.2599 1.6567 1.5665 1.5209 1.7588 1.3883 4.0912 1.3858 2.7830 2.9568 2.2343 1.3438 1.6833 1.3522 1.3641 1.3883 1.3620 1.3706 1.4020 3.2988 8.7543 9.7204 9.2359 10.1174 5.5188 5.4351 5.4803 5.5042 5.4036 5.4360 5.5749 5.8777 5.9092 5.9361 5.9532 6.0913 6.1009 6.1109 6.1239 6.2347 6.2542 6.2746 6.3446 6.4265 6.4511 6.4913 6.5699 0.1718 0.9093 0.2790 1.0921 0.2368 0.6407 0.0398 1.0766 0.6494 1.5505 1.8676 1.8273 6.4890 0.1869 1.6040 0.9077 0.1938 2.3419 1.0650 1.8064 4.0423 0.0321 1.4850 2.8269 7.2954 2.6995 10.9176 12.9296 5.5960 6.0920 0.0745 2.6619 6.6192 0.0478 24.1298 70.3626 6.6266 28.5727 9.3644 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