Gaussian 09 GINC-KIMIK2077 CBGUSER 000098186 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,7,5,6,9,10,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;s2;s3s7;s1;s9;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30398.inp" -scrdir="/scratch/" chk=000098186.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000098186 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 14 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 4 9 27 4 5 7 16 5 6 8 17 6 18 19 20 21 22 8 23 24 25 26 10 28 29 11 12 13 30 14 31 15 32 15 33 34 1.4533 1.4578 1.0201 1.5455 1.5315 1.5409 1.0924 1.5294 1.5412 1.5378 1.0917 1.5418 1.0997 1.0951 1.0952 1.0958 1.0963 1.5354 1.0962 1.0938 1.0945 1.0959 1.4997 1.0961 1.0975 1.3909 1.3908 1.3949 1.0866 1.3949 1.0866 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 9 4 4 4 5 5 7 5 5 5 6 6 8 1 1 1 2 2 6 2 2 2 3 3 19 3 3 3 4 4 21 2 2 2 8 8 23 3 3 3 7 7 25 1 1 1 10 10 28 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 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 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 9 27 27 5 7 16 7 16 16 6 8 17 8 17 17 2 6 18 6 18 18 3 19 20 19 20 20 4 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 28 29 28 29 29 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 111.0813 109.1578 109.9477 100.6685 111.3527 114.3627 101.2443 114.1221 113.6509 102.384 101.7273 115.7237 108.5547 113.6315 113.5915 115.7621 113.4329 108.4784 102.701 108.6708 107.3751 93.4037 113.4325 113.2646 113.259 113.227 109.5664 102.8797 111.8489 110.9204 113.5048 109.956 107.7275 103.0796 110.5105 113.4392 109.8874 112.1526 107.7401 102.9074 112.6647 110.8828 112.1019 110.0869 108.1603 108.9925 111.942 111.033 108.3532 109.7615 106.6967 119.7036 119.7188 120.5777 119.7078 120.9602 119.3318 119.7107 120.9443 119.3449 120.0018 120.0064 119.9917 119.9963 120.0057 119.998 120.0057 119.9976 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 9 9 9 27 27 27 4 4 4 27 27 27 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 1 1 1 2 2 2 18 18 18 2 2 2 23 23 23 24 24 24 1 1 28 28 29 29 9 9 12 12 9 9 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 6 18 2 6 18 10 28 29 10 28 29 1 6 18 1 6 18 1 6 18 3 19 20 3 19 20 3 19 20 8 23 24 8 23 24 8 23 24 2 19 20 2 19 20 2 19 20 4 21 22 4 21 22 4 21 22 7 25 26 7 25 26 7 25 26 3 21 22 3 21 22 3 21 22 3 25 26 3 25 26 3 25 26 11 12 11 12 11 12 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 34 -61.1699 -179.545 61.2458 177.4311 59.0559 -60.1533 179.353 59.5077 -59.62 -59.7117 -179.557 61.3153 -163.4715 -39.3183 74.2149 -56.8113 67.3418 -179.125 73.7202 -162.1266 -48.5934 57.8506 -59.3379 174.9547 -56.6823 -173.8709 60.4218 -179.1736 63.6378 -62.0695 -69.8805 172.7464 51.6305 36.4026 -80.9705 157.9137 159.2196 41.8465 -79.2694 -55.6774 61.6565 -172.813 56.552 173.8859 -60.5835 -179.8254 -62.4915 63.039 32.7472 154.9194 -84.7836 -74.3028 47.8694 168.1664 158.2765 -79.5514 40.7457 -35.5852 -156.5164 82.0961 71.9158 -49.0154 -170.403 -160.6406 78.4281 -42.9594 129.7067 8.6588 -112.0829 4.0259 -117.022 122.2363 -110.4539 128.4982 7.7565 -0.5552 120.7598 -118.7966 117.2566 -121.4284 -0.9848 -122.9334 -1.6184 118.8252 -89.9747 90.0008 32.0673 -147.9572 148.2241 -31.8004 179.988 0.1099 0.0127 -179.8655 -179.9836 -0.0778 -0.0083 179.8975 -0.0129 -179.9646 179.8673 -0.0844 0.0041 179.9757 -179.9032 0.0685 0.0088 -179.9817 179.9605 -0.03 -0.0044 179.9861 -179.9761 0.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7598 LenP2D= 25349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.72D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00280 0.00493 0.00713 0.00830 0.01506 0.01677 0.01690 0.02107 0.02157 0.02159 0.02161 0.02164 0.02173 0.02184 0.02208 0.02310 0.02647 0.02800 0.03241 0.04130 0.04376 0.04615 0.04657 0.04923 0.05038 0.05136 0.05234 0.05334 0.05578 0.05740 0.05883 0.06177 0.06608 0.06768 0.06821 0.06941 0.07275 0.07657 0.08090 0.09066 0.09772 0.09989 0.10522 0.11236 0.11721 0.12726 0.13565 0.15597 0.15920 0.15993 0.16006 0.16016 0.17145 0.21036 0.21957 0.22015 0.22249 0.23495 0.23800 0.24584 0.24815 0.25776 0.25863 0.26516 0.28465 0.29429 0.29831 0.31924 0.33726 0.33956 0.34049 0.34103 0.34138 0.34156 0.34180 0.34273 0.34366 0.34415 0.34542 0.34575 0.34637 0.35216 0.35226 0.35267 0.35275 0.35308 0.36488 0.37321 0.42322 0.42815 0.44037 0.46092 0.46435 0.46791 0.47771 RFO step: Lambda=-8.85292647D-08. 1 2 3 0.00166017 0.00000140 0.00000000 0.00000074 0.00000032 0.00000032 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.79045 2.79496 1.94493 2.96383 2.94138 2.93966 2.08493 2.94284 2.94509 2.94385 2.08402 2.97331 2.11650 2.09026 2.08787 2.09063 2.08838 2.97664 2.08870 2.08500 2.08827 2.08998 2.88086 2.09620 2.11535 2.68163 2.67819 2.66906 2.07005 2.67230 2.07390 2.67449 2.07164 2.67159 2.07133 2.07106 2.01054 1.95098 1.94233 1.75214 1.90566 1.98608 1.78416 2.01927 1.99206 1.77198 1.77124 2.02896 1.88952 1.98817 1.98934 1.99942 1.94926 1.93759 1.79180 1.86910 1.90926 1.64642 1.97811 1.97240 1.97669 1.97853 1.90312 1.80694 1.94366 1.94524 1.93537 1.94351 1.88926 1.80100 1.93395 1.92979 1.94791 1.95511 1.89544 1.79927 1.94924 1.93335 1.95921 1.94407 1.87940 1.95437 1.87324 1.96806 1.90908 1.90594 1.84928 2.10511 2.10432 2.07359 2.10397 2.06853 2.11065 2.10756 2.08555 2.09007 2.09932 2.09139 2.09247 2.09572 2.09230 2.09514 2.08618 2.09878 2.09822 -1.23349 3.02211 0.88615 2.81005 0.78247 -1.35349 3.13708 1.04175 -0.98821 -0.90217 -2.99750 1.25573 -2.78447 -0.66795 1.34194 -0.91763 1.19889 -3.07440 1.33037 -2.83629 -0.82640 1.00479 -1.04846 3.05834 -0.95754 -3.01078 1.09602 -3.13310 1.09684 -1.07954 -1.25859 2.93751 0.83494 0.58641 -1.50068 2.67994 2.77992 0.69283 -1.40974 -0.97275 1.08165 -3.02126 0.97466 3.02906 -1.07385 -3.14017 -1.08577 1.09450 0.57687 2.65736 -1.51406 -1.27905 0.80145 2.91321 2.77159 -1.43110 0.68067 -0.63722 -2.74423 1.44410 1.21922 -0.88779 -2.98265 -2.83210 1.34408 -0.75078 2.20593 0.11974 -1.98515 0.05545 -2.03074 2.14756 -1.92515 2.27184 0.16696 0.03134 2.13153 -2.04252 2.10878 -2.07421 0.03492 -2.04470 0.05549 2.16461 -0.70365 2.45811 1.37061 -1.75081 -2.89606 0.26570 -3.11601 0.03436 0.00576 -3.12705 3.11205 -0.03077 -0.00973 3.13063 0.00129 3.14081 3.13389 -0.00978 0.00666 -3.14144 -3.13370 0.00139 -0.00447 3.14130 3.13920 0.00179 0.00053 3.13794 -3.13455 0.00286 0.00001 0.00006 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00027 0.00010 0.00023 0.00027 0.00009 0.00008 0.00004 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00032 0.00011 -0.00018 0.00021 -0.00009 -0.00013 0.00028 0.00016 0.00057 0.00009 0.00004 -0.00020 -0.00025 -0.00005 0.00008 -0.00048 -0.00034 0.00013 0.00013 0.00018 0.00018 -0.00001 -0.00010 -0.00015 -0.00024 -0.00002 0.00007 -0.00003 0.00006 0.00021 0.00042 0.00017 -0.00029 0.00008 -0.00003 -0.00002 0.00012 0.00004 -0.00005 -0.00002 -0.00014 0.00006 -0.00002 -0.00003 0.00004 0.00004 -0.00018 0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00006 -0.00003 0.00010 -0.00003 -0.00004 -0.00002 -0.00009 0.00000 0.00003 0.00000 0.00000 -0.00078 -0.00034 -0.00067 -0.00011 -0.00002 0.00006 0.00011 -0.00003 -0.00002 -0.00011 0.00014 0.00012 -0.00022 -0.00003 0.00009 -0.00023 0.00028 -0.00009 0.00004 0.00013 -0.00012 -0.00006 -0.00002 0.00004 -0.00002 -0.00007 0.00010 0.00003 -0.00011 0.00018 0.00015 0.00001 -0.00025 0.00007 0.00008 0.00000 0.00000 0.00005 -0.00018 0.00001 0.00000 0.00015 -0.00001 -0.00005 -0.00008 -0.00004 0.00015 -0.00023 -0.00018 0.00025 0.00005 -0.00023 0.00021 0.00001 -0.00001 0.00037 -0.00036 -0.00001 0.00006 -0.00005 0.00001 -0.00011 0.00010 0.00003 0.00005 -0.00008 -0.00003 0.00009 -0.00006 -0.00068 -0.00078 -0.00075 0.00126 0.00117 0.00119 0.00171 0.00186 0.00184 -0.00007 0.00009 0.00006 -0.00057 -0.00032 -0.00039 -0.00049 -0.00025 -0.00032 -0.00049 -0.00025 -0.00032 0.00022 0.00028 0.00013 0.00025 0.00030 0.00015 0.00021 0.00027 0.00012 -0.00003 -0.00011 0.00007 -0.00010 -0.00018 -0.00001 -0.00007 -0.00016 0.00002 0.00002 -0.00004 0.00003 -0.00021 -0.00026 -0.00020 0.00007 0.00002 0.00008 -0.00017 -0.00002 -0.00029 -0.00020 -0.00006 -0.00032 -0.00012 0.00002 -0.00024 0.00006 0.00007 0.00008 -0.00007 -0.00006 -0.00005 -0.00023 -0.00022 -0.00021 0.00018 0.00022 0.00042 0.00029 0.00032 0.00053 0.00017 0.00021 0.00041 0.00003 0.00002 -0.00013 0.00016 0.00016 0.00001 -0.00003 -0.00004 -0.00019 -0.00183 -0.00148 -0.00179 -0.00144 -0.00169 -0.00134 0.00034 0.00036 -0.00001 0.00001 -0.00043 -0.00054 -0.00008 -0.00019 0.00002 0.00014 0.00001 0.00013 0.00016 0.00017 0.00026 0.00028 0.00005 -0.00002 -0.00007 -0.00014 -0.00014 -0.00007 -0.00016 -0.00008 2.79067 2.79538 1.94510 2.96354 2.94147 2.93963 2.08491 2.94296 2.94512 2.94379 2.08401 2.97318 2.11656 2.09023 2.08784 2.09067 2.08842 2.97647 2.08871 2.08504 2.08825 2.09000 2.88082 2.09619 2.11535 2.68157 2.67815 2.66916 2.07002 2.67226 2.07388 2.67440 2.07164 2.67162 2.07133 2.07106 2.00976 1.95064 1.94166 1.75204 1.90564 1.98614 1.78427 2.01924 1.99204 1.77187 1.77137 2.02907 1.88930 1.98813 1.98943 1.99919 1.94954 1.93750 1.79184 1.86923 1.90914 1.64637 1.97809 1.97244 1.97668 1.97847 1.90322 1.80697 1.94356 1.94543 1.93552 1.94352 1.88902 1.80107 1.93403 1.92979 1.94791 1.95516 1.89526 1.79928 1.94924 1.93349 1.95919 1.94402 1.87932 1.95433 1.87339 1.96783 1.90890 1.90619 1.84932 2.10488 2.10453 2.07360 2.10395 2.06890 2.11030 2.10754 2.08562 2.09002 2.09933 2.09128 2.09257 2.09575 2.09235 2.09507 2.08615 2.09887 2.09816 -1.23418 3.02133 0.88540 2.81131 0.78363 -1.35229 3.13878 1.04361 -0.98637 -0.90224 -2.99741 1.25579 -2.78503 -0.66827 1.34155 -0.91812 1.19864 -3.07472 1.32988 -2.83654 -0.82671 1.00501 -1.04818 3.05847 -0.95729 -3.01047 1.09617 -3.13289 1.09711 -1.07943 -1.25861 2.93740 0.83501 0.58631 -1.50086 2.67993 2.77984 0.69267 -1.40972 -0.97273 1.08161 -3.02124 0.97446 3.02880 -1.07405 -3.14010 -1.08575 1.09458 0.57670 2.65734 -1.51434 -1.27925 0.80138 2.91289 2.77147 -1.43108 0.68043 -0.63716 -2.74415 1.44418 1.21914 -0.88785 -2.98271 -2.83232 1.34387 -0.75099 2.20611 0.11995 -1.98473 0.05574 -2.03042 2.14809 -1.92498 2.27205 0.16737 0.03137 2.13156 -2.04265 2.10895 -2.07405 0.03493 -2.04474 0.05545 2.16442 -0.70549 2.45663 1.36882 -1.75225 -2.89775 0.26436 -3.11567 0.03472 0.00575 -3.12704 3.11161 -0.03131 -0.00982 3.13044 0.00131 3.14095 3.13390 -0.00965 0.00682 -3.14126 -3.13344 0.00167 -0.00442 3.14128 3.13913 0.00165 0.00039 3.13788 -3.13471 0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.005819 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184866e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 4 9 27 4 5 7 16 5 6 8 17 6 18 19 20 21 22 8 23 24 25 26 10 28 29 11 12 13 30 14 31 15 32 15 33 34 1.4766 1.479 1.0292 1.5684 1.5565 1.5556 1.1033 1.5573 1.5585 1.5578 1.1028 1.5734 1.12 1.1061 1.1049 1.1063 1.1051 1.5752 1.1053 1.1033 1.1051 1.106 1.5245 1.1093 1.1194 1.4191 1.4172 1.4124 1.0954 1.4141 1.0975 1.4153 1.0963 1.4137 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 4 4 4 5 5 7 5 5 5 6 6 8 1 1 1 2 2 6 2 2 2 3 3 19 3 3 3 4 4 21 2 2 2 8 8 23 3 3 3 7 7 25 1 1 1 10 10 28 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 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 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 9 27 27 5 7 16 7 16 16 6 8 17 8 17 17 2 6 18 6 18 18 3 19 20 19 20 20 4 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 28 29 28 29 29 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 115.1953 111.7829 111.2875 100.3904 109.1863 113.794 102.2246 115.6955 114.1369 101.5272 101.4844 116.2507 108.2616 113.9136 113.981 114.5583 111.6842 111.0158 102.6628 107.0915 109.3926 94.333 113.3371 113.0104 113.2562 113.3617 109.0407 103.5302 111.3638 111.4543 110.8883 111.3551 108.2468 103.1899 110.8071 110.569 111.6069 112.0194 108.6009 103.0903 111.6831 110.7726 112.2542 111.3872 107.6819 111.9773 107.3289 112.7613 109.3821 109.2022 105.9557 120.6138 120.5686 118.8077 120.5484 118.518 120.9316 120.7541 119.4934 119.7524 120.2824 119.8279 119.8895 120.0758 119.8802 120.0429 119.5292 120.2511 120.2192 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 9 9 9 27 27 27 4 4 4 27 27 27 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 1 1 1 2 2 2 18 18 18 2 2 2 23 23 23 24 24 24 1 1 28 28 29 29 9 9 12 12 9 9 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 6 18 2 6 18 10 28 29 10 28 29 1 6 18 1 6 18 1 6 18 3 19 20 3 19 20 3 19 20 8 23 24 8 23 24 8 23 24 2 19 20 2 19 20 2 19 20 4 21 22 4 21 22 4 21 22 7 25 26 7 25 26 7 25 26 3 21 22 3 21 22 3 21 22 3 25 26 3 25 26 3 25 26 11 12 11 12 11 12 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 -70.674 173.154 50.7729 161.0041 44.8321 -77.549 179.7412 59.6877 -56.6202 -51.6906 -171.7441 71.948 -159.5383 -38.2708 76.8877 -52.5761 68.6914 -176.1502 76.2249 -162.5077 -47.3492 57.57 -60.0721 175.2301 -54.8628 -172.5049 62.7973 -179.5135 62.8445 -61.8533 -72.1118 168.3068 47.8383 33.599 -85.9824 153.5492 159.2774 39.696 -80.7724 -55.7344 61.974 -173.1057 55.8441 173.5526 -61.5272 -179.9185 -62.21 62.7102 33.0523 152.2557 -86.749 -73.2839 45.9195 166.9148 158.8007 -81.9959 38.9994 -36.51 -157.2326 82.7406 69.8559 -50.8667 -170.8935 -162.2672 77.0102 -43.0166 126.3903 6.8603 -113.7407 3.1769 -116.353 123.046 -110.3032 130.1668 9.5658 1.7959 122.1279 -117.028 120.8245 -118.8435 2.0006 -117.1529 3.1791 124.0232 -40.3164 140.8393 78.5304 -100.3139 -165.932 15.2237 -178.5344 1.9686 0.33 -179.167 178.3072 -1.7632 -0.5577 179.3719 0.074 179.9549 179.5587 -0.5604 0.3815 -179.991 -179.5479 0.0796 -0.2562 179.9834 179.863 0.1025 0.0305 179.7909 -179.5965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,7,5,6,9,10,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;s2;s3s7;s1;s9;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.540320 0.000000 3.558492 2.227668 0.000000 1.453294 1.545535 2.410770 0.000000 3.716200 1.531494 1.529351 2.368656 0.000000 2.504267 2.411154 1.541205 1.541802 2.392743 0.000000 3.035485 1.540885 2.403551 2.548969 2.374892 2.939310 0.000000 3.667603 2.408865 1.537773 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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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15938 0.83083 0.83760 0.80099 0.91283 1.14860 0.98845 0.09826 0.34217 0.19180 1.17432 0.81406 0.72674 0.56285 0.85999 0.85953 0.90830 0.06030 -0.02175 0.23613 1.17433 0.81411 0.72813 0.54729 0.89685 0.86392 0.86198 0.17731 0.00914 0.05046 1.17433 0.81407 0.72976 0.57182 0.81540 0.90736 0.88460 -0.04586 0.18804 0.05464 1.17427 0.81413 0.72290 0.63522 0.87816 0.92252 0.87546 0.12038 0.28880 0.09818 1.17426 0.81414 0.72332 0.63777 0.87469 0.90980 0.89370 0.13973 0.21346 0.17194 1.17425 0.81421 0.72321 0.62132 0.91779 0.88100 0.87869 0.18389 0.13639 0.14173 1.17427 0.81421 0.72534 0.61182 0.89513 0.87563 0.90264 0.19032 0.12079 0.17446 1.17422 0.81411 0.72852 0.70216 0.86975 0.95456 0.85751 0.06369 0.27297 0.11592 1.17435 0.81386 0.75905 0.35993 0.90362 0.92966 0.77696 -0.14866 -0.23079 0.16039 1.17435 0.81399 0.75403 0.53153 0.91891 0.93519 0.78062 0.13563 0.14178 0.23065 1.17434 0.81401 0.75179 0.52991 0.91318 0.93842 0.78781 0.06553 0.20891 0.24323 1.17438 0.81411 0.75627 0.50245 0.91011 0.94309 0.77196 0.00836 0.13542 0.22127 1.17438 0.81411 0.75585 0.50206 0.91681 0.93447 0.77376 0.08404 0.05493 0.22585 1.17438 0.81414 0.75544 0.51331 0.92572 0.92042 0.78031 0.15017 -0.02424 0.23387 0.52561 0.22139 0.52503 0.23534 0.52701 0.24630 0.51970 0.25500 0.51905 0.25164 0.51659 0.26069 0.52159 0.25179 0.52045 0.26151 0.51729 0.24751 0.51989 0.26447 0.52141 0.24843 0.51217 0.23807 0.52095 0.25468 0.52211 0.27943 0.52023 0.23997 0.52137 0.24184 0.52111 0.24949 0.52133 0.24966 0.52075 0.24735 0.2839 0.9278 -0.4184 1.0567 -87.1648 -84.2429 -93.4732 -0.0659 -2.9331 1.2895 1.1288 4.0508 -5.1796 -0.0659 -2.9331 1.2895 -51.2481 2.4183 0.2737 -20.7305 -2.6749 15.6723 1.5442 0.5710 1.0028 2.0974 -4699.2036 -653.0283 -385.5261 -2.6469 -100.3958 16.5697 2.4145 9.3752 2.3239 -871.2623 -928.9307 -182.7284 3.4625 -9.7210 -0.3296 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,7,5,6,9,10,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;s2;s3s7;s1;s9;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562311 0.000000 3.579682 2.283450 0.000000 1.476645 1.568391 2.460050 0.000000 3.750505 1.556513 1.557285 2.400657 0.000000 2.524486 2.453035 1.558472 1.573410 2.413287 0.000000 2.969544 1.555602 2.453463 2.546248 2.422402 2.958778 0.000000 3.646643 2.453426 1.557817 3.009608 2.412043 2.525306 1.575172 0.000000 1.479031 3.188994 4.806993 2.495496 4.595005 3.877841 3.724761 4.793458 0.000000 2.489827 4.552410 6.004087 3.838530 5.990960 5.006796 4.737854 5.768320 1.524487 0.000000 2.943116 4.979688 6.147464 4.377660 6.394547 5.266534 4.717671 5.611721 2.557562 1.419055 0.000000 3.714663 5.731083 7.268868 4.962380 7.149212 6.181735 6.077312 7.143789 2.555426 1.417235 2.441411 0.000000 4.315200 6.382803 7.486618 5.769730 7.796179 6.583635 6.028617 6.873549 3.857303 2.458868 1.412408 2.819983 0.000000 4.878090 6.987422 8.435422 6.228535 8.429086 7.340506 7.145557 8.175772 3.858729 2.461289 2.824320 1.414120 2.444178 0.000000 5.124184 7.269220 8.534565 6.572106 8.715959 7.517805 7.129069 8.063057 4.371572 2.847339 2.452328 2.449939 1.415281 1.413746 0.000000 3.013246 1.103299 3.334773 2.252417 2.264775 3.448790 2.245175 3.442811 3.117354 4.511681 5.124286 5.539444 6.498029 6.831943 7.246823 0.000000 4.571086 3.336843 1.102818 3.444743 2.271686 2.244645 3.449198 2.244882 5.851674 7.027677 7.131598 8.280302 8.438044 9.432787 9.506772 4.340331 0.000000 2.149677 2.178712 3.139840 1.120003 2.737016 2.213658 3.499349 3.983763 2.721067 4.154183 4.978979 5.033071 6.338198 6.384026 6.946174 2.487751 3.983149 0.000000 4.118833 2.238366 2.238057 2.652402 1.106116 2.687269 3.435990 3.428682 4.869879 6.343841 6.935431 7.368108 8.344946 8.710728 9.145696 2.685943 2.689446 2.529444 0.000000 4.674544 2.233361 2.238385 3.420440 1.104853 3.428900 2.702621 2.683013 5.413689 6.782626 7.119113 7.957546 8.503136 9.218979 9.464057 2.674641 2.693190 3.767466 1.800441 0.000000 2.540168 3.187165 2.215615 2.222796 3.367139 1.106314 3.256093 2.670226 4.015091 4.854119 4.861913 6.072059 6.072633 7.083395 7.087821 4.197597 2.754924 3.011234 3.774027 4.293712 0.000000 3.230631 3.240290 2.215857 2.227841 2.894600 1.105121 3.995058 3.495303 4.478841 5.631086 6.034065 6.663094 7.318928 7.849954 8.141468 4.115566 2.503858 2.354309 2.750462 3.924785 1.791884 0.000000 3.935175 2.205245 3.226225 3.511230 2.889604 3.987999 1.105292 2.232724 4.438868 5.402577 5.355460 6.693420 6.599235 7.726640 7.689978 2.497485 4.101072 4.342415 3.921147 2.749765 4.336642 4.977957 0.000000 2.517251 2.200743 3.201325 2.692993 3.370571 3.269077 1.103334 2.236447 3.176564 3.912674 3.701786 5.294897 4.968462 6.249181 6.117616 2.735032 4.212675 3.718311 4.290625 3.782950 3.273157 4.350341 1.793600 0.000000 3.671208 3.240923 2.218118 3.389191 3.384437 2.711255 2.240708 1.105064 4.931364 5.671177 5.293073 7.070444 6.444890 7.973216 7.707100 4.248769 2.726464 4.446265 4.313988 3.771378 2.384307 3.689119 2.979829 2.408010 0.000000 4.719728 3.196391 2.207274 4.018216 2.847389 3.496827 2.230453 1.105972 5.787249 6.758581 6.546178 8.139252 7.767308 9.153313 8.994033 4.053338 2.512511 4.919216 3.881351 2.686704 3.680188 4.356609 2.385766 3.001312 1.785152 0.000000 1.029212 3.439304 3.979856 2.089908 4.412068 2.649987 3.795877 4.171700 2.086168 2.666328 3.017758 3.746016 4.238201 4.788918 4.994564 3.979906 4.834827 2.585399 4.679405 5.407976 2.374934 3.150406 4.824343 3.308051 3.985846 5.275886 0.000000 2.096505 2.821231 4.799227 2.724422 4.340925 4.204883 3.285476 4.616148 1.109261 2.162620 2.986272 3.141808 4.269883 4.381695 4.840318 2.470402 5.891833 3.017983 4.721873 4.981444 4.477940 4.920195 3.766484 2.815690 4.921387 5.486430 2.969299 0.000000 2.172942 3.608793 5.240605 2.790785 4.854376 4.213635 4.493677 5.508322 1.119397 2.167870 3.457376 2.635741 4.619954 4.044464 4.858954 3.386926 6.232560 2.542913 4.879452 5.719875 4.515025 4.571970 5.191775 4.129591 5.743440 6.501032 2.568345 1.779377 0.000000 2.643440 4.432657 5.384423 3.962903 5.772436 4.661790 3.912013 4.688153 2.741038 2.167483 1.095423 3.427741 2.187555 3.919625 3.450335 4.744683 6.339859 4.766459 6.435550 6.442742 4.184240 5.543385 4.569974 2.849372 4.294739 5.583988 2.816417 3.025427 3.797743 0.000000 4.028817 5.840912 7.477569 5.056750 7.189768 6.365871 6.443063 7.539742 2.756332 2.178177 3.436675 1.097460 3.917420 2.178179 3.442363 5.527078 8.477111 4.885672 7.256292 8.011803 6.415948 6.717446 7.046805 5.803652 7.590076 8.538326 4.098236 3.309371 2.378089 4.332723 0.000000 4.975702 6.932538 7.844221 6.396085 8.293179 7.041205 6.353468 7.071944 4.732630 3.449525 2.176467 3.916243 1.096266 3.438279 2.179716 7.139123 8.743540 7.084774 8.935326 8.945905 6.412574 7.833668 6.878655 5.257576 6.518453 7.890830 4.873497 5.075119 5.587006 2.520793 5.013677 0.000000 5.824891 7.899569 9.399212 7.117509 9.326971 8.262381 8.155333 9.210076 4.732620 3.451129 3.920405 2.178435 3.439400 1.096102 2.179848 7.671820 10.392351 7.154405 9.533114 10.126514 8.044698 8.696380 8.718965 7.291946 9.035423 10.194770 5.705704 5.240650 4.724700 5.015671 2.504804 4.346658 0.000000 6.188501 8.338080 9.555967 7.646311 9.783283 8.540502 8.127998 9.030289 5.467507 3.943299 3.445834 3.444213 2.183345 2.181621 1.095959 8.319671 10.510576 8.031142 10.230751 10.519293 8.051160 9.160198 8.659199 7.089178 8.613864 9.937940 6.010843 5.913417 5.933865 4.358639 4.348471 2.513720 2.514118 0.000000 1.7171340 0.2594986 0.2467850 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= 185 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7558 LenP2D= 25161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.03D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -598.466766616163 -598.550431084502 -0.083664468339 -598.771164501453 -0.220733416950 -598.775102315262 -0.003937813809 -598.778293636470 -0.003191321208 -598.778625763063 -0.000332126593 -598.778648424092 -0.000022661029 -598.778651693785 -0.000003269693 -598.778684549678 -0.000032855894 -598.778684947923 -0.000000398245 -598.778684875281 0.000000072642 -598.778684989218 -0.000000113936 -598.778684992260 -0.000000003042 -598.778684992342 -0.000000000083 -598.778684992344 -0.000000000002 -598.778684992362 -0.000000000018 -598.778684992 16 5.965700087107e+02 -3.338963061435e+03 1.169442587307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11709604e-01 3.65023394e-01 -1.64630536e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007206723 -0.014562726 0.002573629 -0.006479783 -0.002377560 -0.013910935 0.012245749 0.002125424 0.014634504 0.003506916 0.000882442 0.001999057 0.004675897 0.003475978 -0.003434905 0.006708216 0.005107292 0.006071617 -0.009993170 -0.005158428 -0.005520699 0.006350073 -0.004022314 0.008425483 -0.012436006 -0.002328666 -0.000769179 0.015345621 0.004674770 -0.011476948 -0.002088058 -0.012303242 0.001246989 -0.006009328 0.009277288 0.002110890 -0.002001431 -0.011927806 0.001531288 -0.008296021 0.009258394 0.003827142 -0.012696182 -0.001973677 0.004245344 -0.004315025 0.000093035 -0.006113033 0.006311816 0.001597960 0.004268610 0.003502264 0.009173643 -0.012325065 0.001815834 0.005825773 -0.002861767 0.003752757 -0.003046669 -0.003345099 -0.004390248 -0.003024589 0.003646148 0.003139909 0.005642295 0.002423305 -0.000343766 -0.003495353 -0.006376035 -0.006919097 0.000672730 0.000848845 -0.000977002 -0.000036865 0.006413110 0.005928908 -0.003410491 0.002298001 -0.006036919 0.002332484 0.009426180 0.006946254 -0.003804650 0.000535152 -0.000473297 0.010988652 -0.010180344 0.005988103 -0.002967747 -0.001765452 0.003413933 0.006320948 -0.002444349 -0.002197014 -0.006488553 0.000701736 -0.004766665 0.004898001 0.001372737 -0.006419960 -0.001417772 0.001924043 0.015345621 0.006314689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.794207541845 -598.794224348362 -0.000016806516 -598.794224288003 0.000000060359 -598.794224425003 -0.000000137001 -598.794224433848 -0.000000008844 -598.794224435979 -0.000000002132 -598.794224435991 -0.000000000012 -598.794224435996 -0.000000000005 -598.794224436 8 5.955217878334e+02 -3.306582652894e+03 1.153927921826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.976871 -9.920073 -9.919332 -9.909471 -9.902566 -9.901472 -9.901167 -9.900646 -9.895983 -9.892806 -9.890049 -9.884986 -9.883195 -9.879526 -9.874899 -0.825482 -0.777029 -0.764284 -0.687731 -0.668146 -0.652855 -0.639077 -0.617106 -0.585819 -0.541121 -0.528045 -0.520014 -0.486420 -0.467773 -0.456065 -0.443327 -0.426155 -0.420060 -0.402756 -0.401439 -0.381354 -0.368789 -0.363696 -0.356758 -0.341598 -0.336699 -0.323670 -0.311015 -0.306944 -0.295816 -0.293234 -0.290194 -0.282535 -0.280205 -0.265687 -0.261435 -0.247012 -0.220996 -0.215175 -0.166364 -0.033731 -0.032773 0.070445 0.084640 0.092367 0.097061 0.105624 0.107997 0.116363 0.122751 0.125134 0.132846 0.134184 0.136506 0.146015 0.150729 0.153038 0.159201 0.169365 0.170388 0.180100 0.186880 0.190600 0.193098 0.199090 0.203622 0.217443 0.220353 0.229285 0.239381 0.241531 0.257615 0.269789 0.270491 0.277473 0.280736 0.290532 0.295409 0.303460 0.311603 0.315769 0.321027 0.331950 0.340101 0.345074 0.354857 0.358941 0.361835 0.367577 0.374157 0.388859 0.393283 0.409268 0.410985 0.416001 0.421913 0.428305 0.431576 0.437336 0.443728 0.455769 0.460684 0.469921 0.473700 0.479405 0.494105 0.500444 0.505940 0.523709 0.541513 0.548648 0.559166 0.578655 0.603082 0.619496 0.634003 0.646991 0.656918 0.663057 0.702936 0.719753 0.776534 0.793602 0.817987 0.878063 0.894557 0.912296 0.917190 0.925371 0.934046 0.964130 0.976921 1.002773 1.014028 1.023786 1.041954 1.051269 1.060000 1.069935 1.096261 1.121501 1.142244 1.154114 1.171955 1.181756 1.195822 1.211876 1.233519 1.242881 1.273474 1.290758 1.314421 1.339771 1.406992 1.446101 1.459516 1.483528 1.620311 22.327778 22.480586 22.539235 22.560073 22.596105 22.616699 22.637505 22.642115 22.660946 22.682618 22.687214 22.690623 22.696292 22.782677 31.547924 22.048284 15.957630 15.959910 15.955447 15.956000 15.955945 15.956253 15.955101 15.954640 15.959094 15.958230 15.957226 15.957074 15.958337 15.958006 1.654751 1.373217 1.495521 1.563925 1.603059 1.432777 1.463059 1.463466 1.525800 1.424878 1.395031 1.460546 1.309358 1.285667 1.067990 0.972313 1.101229 1.170894 1.057817 1.325055 1.329608 1.167367 1.141597 1.241905 1.113615 1.100105 1.337600 1.041615 1.152638 1.310656 1.360358 1.308612 1.309490 1.346501 1.330630 1.290097 1.324850 1.128670 1.194500 1.636955 1.369370 1.404309 1.202182 1.121576 1.263874 1.166930 1.322617 1.264771 1.093568 1.166454 1.177307 1.105691 1.207173 1.125475 1.218685 1.207161 1.421235 1.328519 1.318680 1.234211 1.318215 1.279629 1.352183 1.274936 1.151353 1.425537 1.408877 1.373834 1.218786 1.301208 1.463538 1.359758 1.519692 1.304569 1.272989 1.488551 1.390596 1.436203 1.221643 1.477972 1.427322 1.315525 1.739671 1.386867 1.544686 1.585064 1.592401 1.892644 1.453810 1.653324 1.488856 1.674871 1.672015 1.773735 1.648246 1.773178 1.866855 2.040559 2.338765 2.331848 2.586074 3.059062 2.501087 2.095964 1.822314 1.876224 1.992191 1.747590 2.298702 1.991743 1.761121 1.683857 1.969375 2.004799 2.151417 3.231972 1.460127 1.922156 1.679876 2.218783 2.689617 2.408917 2.432133 2.463884 2.511077 2.912054 2.894848 3.001369 2.971162 2.875996 3.019459 2.948976 2.991200 3.063523 2.975405 3.101306 2.963420 3.045943 2.914357 2.634687 2.664532 2.755480 2.689673 2.711044 2.725625 2.782220 2.637428 2.659409 2.746258 2.717304 2.761107 2.864614 2.713430 2.911207 2.932891 2.968471 2.884623 3.682084 57.408178 57.420368 57.410942 57.406094 57.413292 57.410340 57.407793 57.412693 57.387361 57.386587 57.376305 57.376322 57.380284 57.381024 80.072037 5.955217878334D+02 PT2985.300S 2017-06-21T15:20:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.310906 -0.180462 -0.123532 -0.094144 -0.530025 -0.552805 -0.472472 -0.484626 -0.553417 0.501634 -0.416688 -0.427130 -0.237418 -0.236259 -0.243529 0.253007 0.239623 0.226687 0.225297 0.229311 0.222714 0.226619 0.218037 0.235203 0.215640 0.230162 0.249753 0.224363 0.198461 0.239803 0.236783 0.229402 0.229009 0.231906 0.00000 -9.90147 -9.90117 -9.90065 -9.89598 -9.89281 -9.89005 -9.88499 -9.88320 -9.87953 -9.87490 -0.82548 -0.77703 -0.76428 -0.68773 -0.66815 -0.65286 -0.63908 -0.61711 -0.58582 -0.54112 -0.52805 -0.52001 -0.48642 -0.46777 -0.45606 -0.44333 -0.42615 -0.42006 -0.40276 -0.40144 -0.38135 -0.36879 -0.36370 -0.35676 -0.34160 -0.33670 -0.32367 -0.31102 -0.30694 -0.29582 -0.29323 -0.29019 -0.28253 -0.28020 -0.26569 -0.26144 -0.24701 -0.22100 -0.21518 -0.16636 -0.03373 -0.03277 0.07045 0.08464 0.09237 0.09706 0.10562 0.10800 0.11636 0.12275 0.12513 0.13285 0.13418 0.13651 0.14601 0.15073 0.15304 0.15920 0.16937 0.17039 0.18010 0.18688 0.19060 0.19310 0.19909 0.20362 0.21744 0.22035 0.22929 0.23938 0.24153 0.25762 0.26979 0.27049 0.27747 0.28074 0.29053 0.29541 0.30346 0.31160 0.31577 0.32103 0.33195 0.34010 0.34507 0.35486 0.35894 0.36184 0.36758 0.37416 0.38886 0.39328 0.40927 0.41099 0.41600 0.42191 0.42831 0.43158 0.43734 0.44373 0.45577 0.46068 0.46992 0.47370 0.47941 0.49411 0.50044 0.50594 0.52371 0.54151 0.54865 0.55917 0.57866 0.60308 0.61950 0.63400 0.64699 0.65692 0.66306 0.70294 0.71975 0.77653 0.79360 0.81799 0.87806 0.89456 0.91230 0.91719 0.92537 0.93405 0.96413 0.97692 1.00277 1.01403 1.02379 1.04195 1.05127 1.06000 1.06994 1.09626 1.12150 1.14224 1.15411 1.17196 1.18176 1.19582 1.21188 1.23352 1.24288 1.27347 1.29076 1.31442 1.33977 1.40699 1.44610 1.45952 1.48353 1.62031 22.32778 22.48059 22.53923 22.56007 22.59611 22.61670 22.63750 22.64211 22.66095 22.68262 22.68721 22.69062 22.69629 22.78268 31.54792 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97687 -9.92007 -9.91933 -9.90947 -9.90257 -9.90147 -9.90117 -9.90065 -9.89598 -9.89281 -9.89005 -9.88499 -9.88320 -9.87953 -9.87490 -0.82548 -0.77703 -0.76428 -0.68773 -0.66815 -0.65286 -0.63908 -0.61711 -0.58582 -0.54112 -0.52805 -0.52001 -0.48642 -0.46777 -0.45606 -0.44333 -0.42615 -0.42006 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0.07038 -0.18349 0.03179 0.04816 0.17440 0.00879 0.07842 0.06720 0.11134 -1.10686 -2.56773 2.62460 0.10785 -0.27393 -0.24563 -0.33257 -0.97563 -0.47360 -0.20146 0.33698 0.30053 -0.11920 0.02720 -0.55128 0.00484 0.36010 0.30696 -0.28400 -0.15789 0.70812 -0.51630 0.79777 -0.08283 0.45432 0.26554 -0.24897 -1.11530 0.17367 1.59571 1.80090 0.30847 0.15773 1.31007 0.07776 -1.17549 1.90588 -0.08653 1.85946 -0.14269 0.47141 0.09649 0.40091 -0.73469 -2.18846 0.12048 -0.08835 0.02043 -0.11541 -0.01720 -0.03686 -0.02277 -0.01795 -0.00052 0.04526 0.02741 -0.00817 0.03010 -0.03570 -0.03522 0.00741 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15936 0.83095 0.82968 0.80133 0.90277 1.21442 0.92647 0.11271 0.47034 0.13411 1.17439 0.81408 0.72646 0.57163 0.84555 0.85446 0.89801 0.07293 0.00173 0.21661 1.17439 0.81414 0.72700 0.56727 0.88535 0.85216 0.85675 0.16491 0.00686 0.07052 1.17442 0.81410 0.72857 0.58037 0.79502 0.90035 0.87131 -0.03617 0.19277 0.04965 1.17434 0.81415 0.72287 0.64479 0.86940 0.91426 0.86162 0.12367 0.25928 0.11161 1.17432 0.81417 0.72236 0.65610 0.86876 0.90592 0.87585 0.14929 0.20556 0.16142 1.17431 0.81423 0.72241 0.63672 0.91258 0.86547 0.87137 0.17523 0.12134 0.15640 1.17434 0.81423 0.72430 0.63218 0.88382 0.86989 0.88760 0.18399 0.12840 0.16917 1.17429 0.81417 0.72789 0.68691 0.84953 0.93330 0.86427 0.06175 0.23630 0.13765 1.17442 0.81398 0.75631 0.40975 0.90237 0.87173 0.80233 -0.13745 -0.12640 0.10559 1.17439 0.81402 0.75188 0.55700 0.93789 0.87077 0.80255 0.12977 0.14765 0.19683 1.17440 0.81406 0.75135 0.55375 0.91455 0.88697 0.80904 0.07268 0.22600 0.24507 1.17442 0.81414 0.75514 0.52109 0.91333 0.88443 0.80460 -0.04212 0.17416 0.22627 1.17442 0.81415 0.75563 0.51754 0.92667 0.87555 0.79980 0.09818 0.08357 0.17602 1.17442 0.81418 0.75531 0.52883 0.93144 0.86861 0.80184 0.11945 0.06493 0.18463 0.51991 0.24290 0.51922 0.25239 0.51786 0.26368 0.51515 0.26885 0.51496 0.26359 0.51363 0.28239 0.51677 0.25761 0.51631 0.26913 0.51148 0.25638 0.51580 0.28179 0.51663 0.26149 0.50458 0.23776 0.51342 0.25707 0.51329 0.29051 0.51281 0.22263 0.51644 0.25205 0.51634 0.26006 0.51638 0.25980 0.51612 0.25744 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.382131 -0.175859 -0.119343 -0.070393 -0.496000 -0.533751 -0.450041 -0.467913 -0.486078 0.427376 -0.382749 -0.447867 -0.225452 -0.221533 -0.243638 0.237188 0.228382 0.218464 0.215993 0.221451 0.203986 0.225612 0.214561 0.232142 0.202408 0.221885 0.257661 0.229512 0.196206 0.264557 0.231510 0.223597 0.223819 0.226438 0.00000 1.24370530e-01 3.73963623e-01 3.87481806e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3161 0.9505 0.0098 1.0018 -86.5955 -88.2800 -90.9955 0.0086 -0.7244 -2.6790 2.0281 0.3437 -2.3719 0.0086 -0.7244 -2.6790 -59.1710 1.6960 1.0071 -12.9742 0.3178 4.2318 -1.6649 -0.6342 1.3948 15.2755 -4876.4222 -627.1703 -445.7497 27.4113 -18.8027 54.5111 40.5454 6.7140 55.6970 -937.3897 -968.7975 -170.4307 -26.7595 -3.7791 16.7158 0 -598.7942244 5.639E-9 2.485E-5 1.5078783,0.2555437,-1.7634219,0.0063842,-0.5385522,-1.9917934 C01 [X(C14H19N1)] 0.1243705 0.3739636 0.0038748 @ 0.000051046 -0.000103460 0.000039549 -0.000041962 0.000007331 0.000028705 0.000023179 -0.000032580 0.000017889 0.000046565 -0.000014640 -0.000017406 0.000011896 0.000050502 -0.000029592 0.000000023 0.000004974 -0.000074829 0.000035011 0.000017741 0.000041847 -0.000037379 0.000020815 -0.000008347 -0.000024670 0.000011518 -0.000056886 -0.000059156 0.000054666 -0.000004736 0.000065596 0.000014898 -0.000025378 0.000020133 -0.000023540 0.000002365 -0.000038884 -0.000003463 -0.000012621 0.000011754 -0.000004673 -0.000018338 0.000012160 -0.000007478 0.000020088 0.000004298 -0.000010069 0.000003592 -0.000006599 0.000008288 0.000004575 0.000006407 0.000014619 -0.000003587 -0.000001892 -0.000001533 0.000003244 -0.000006923 -0.000004345 0.000016469 0.000008319 0.000002268 0.000016422 -0.000010294 0.000011155 0.000015850 -0.000009215 -0.000013530 0.000010111 -0.000012574 -0.000015558 0.000000212 0.000000483 -0.000001092 0.000003245 -0.000004751 -0.000008088 0.000008327 -0.000025096 0.000041462 0.000011464 -0.000011013 -0.000010307 -0.000004266 0.000017827 -0.000004209 -0.000004624 -0.000022640 -0.000006674 0.000020124 -0.000005400 -0.000001130 0.000004827 0.000008244 0.000005103 0.000005718 -0.000001815 -0.000006730 -0.000008645 -0.000002679 0.000007760 -0.000005366 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,7,5,6,9,10,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;s2;s3s7;s1;s9;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000098186 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,7,5,6,9,10,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;s2;s3s7;s1;s9;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10193.inp" -scrdir="/scratch/" chk=000098186-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 000098186 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 14 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000075 0.073498 0.025375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.121125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.3387272331 188 436 188 55 55 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 34 34 34 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,7,5,6,9,10,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;s2;s3s7;s1;s9;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562311 0.000000 3.579681 2.283449 0.000000 1.476645 1.568391 2.460050 0.000000 3.750505 1.556513 1.557285 2.400657 0.000000 2.524485 2.453035 1.558473 1.573411 2.413288 0.000000 2.969545 1.555602 2.453463 2.546248 2.422403 2.958779 0.000000 3.646643 2.453426 1.557817 3.009608 2.412044 2.525307 1.575172 0.000000 1.479031 3.188994 4.806992 2.495495 4.595005 3.877841 3.724762 4.793458 0.000000 2.489827 4.552410 6.004087 3.838530 5.990960 5.006796 4.737855 5.768320 1.524487 0.000000 2.943117 4.979688 6.147464 4.377660 6.394548 5.266534 4.717672 5.611721 2.557563 1.419056 0.000000 3.714663 5.731084 7.268868 4.962380 7.149212 6.181735 6.077313 7.143789 2.555426 1.417235 2.441411 0.000000 4.315199 6.382802 7.486617 5.769729 7.796178 6.583634 6.028617 6.873549 3.857303 2.458867 1.412407 2.819982 0.000000 4.878089 6.987422 8.435421 6.228535 8.429086 7.340505 7.145557 8.175772 3.858729 2.461288 2.824320 1.414119 2.444177 0.000000 5.124184 7.269219 8.534564 6.572105 8.715959 7.517804 7.129069 8.063057 4.371573 2.847339 2.452327 2.449938 1.415281 1.413745 0.000000 3.013245 1.103300 3.334773 2.252417 2.264775 3.448790 2.245176 3.442811 3.117353 4.511680 5.124286 5.539444 6.498028 6.831943 7.246823 0.000000 4.571086 3.336843 1.102819 3.444743 2.271686 2.244646 3.449198 2.244883 5.851674 7.027677 7.131598 8.280302 8.438043 9.432787 9.506772 4.340331 0.000000 2.149677 2.178712 3.139840 1.120004 2.737016 2.213658 3.499350 3.983763 2.721067 4.154183 4.978979 5.033071 6.338198 6.384026 6.946174 2.487750 3.983149 0.000000 4.118833 2.238367 2.238057 2.652403 1.106116 2.687270 3.435990 3.428682 4.869879 6.343842 6.935432 7.368109 8.344946 8.710728 9.145696 2.685943 2.689446 2.529444 0.000000 4.674544 2.233361 2.238385 3.420440 1.104853 3.428900 2.702621 2.683013 5.413689 6.782627 7.119113 7.957547 8.503135 9.218978 9.464057 2.674642 2.693189 3.767466 1.800441 0.000000 2.540167 3.187164 2.215614 2.222796 3.367139 1.106313 3.256092 2.670227 4.015091 4.854119 4.861913 6.072059 6.072633 7.083395 7.087821 4.197596 2.754924 3.011233 3.774027 4.293711 0.000000 3.230631 3.240290 2.215856 2.227841 2.894600 1.105121 3.995058 3.495304 4.478841 5.631086 6.034065 6.663094 7.318927 7.849954 8.141468 4.115565 2.503858 2.354309 2.750463 3.924785 1.791883 0.000000 3.935175 2.205245 3.226225 3.511231 2.889604 3.988000 1.105293 2.232724 4.438869 5.402578 5.355461 6.693421 6.599235 7.726640 7.689978 2.497486 4.101072 4.342416 3.921147 2.749765 4.336643 4.977957 0.000000 2.517251 2.200742 3.201325 2.692992 3.370572 3.269078 1.103335 2.236447 3.176564 3.912674 3.701787 5.294897 4.968461 6.249181 6.117616 2.735032 4.212675 3.718311 4.290625 3.782949 3.273156 4.350340 1.793600 0.000000 3.671208 3.240922 2.218118 3.389191 3.384438 2.711255 2.240708 1.105065 4.931364 5.671177 5.293073 7.070444 6.444890 7.973215 7.707099 4.248769 2.726464 4.446265 4.313988 3.771378 2.384307 3.689119 2.979830 2.408010 0.000000 4.719729 3.196391 2.207274 4.018216 2.847390 3.496828 2.230453 1.105973 5.787249 6.758581 6.546179 8.139253 7.767308 9.153313 8.994032 4.053338 2.512511 4.919217 3.881351 2.686704 3.680188 4.356609 2.385766 3.001312 1.785153 0.000000 1.029213 3.439304 3.979856 2.089908 4.412069 2.649987 3.795878 4.171700 2.086169 2.666328 3.017758 3.746016 4.238200 4.788917 4.994563 3.979906 4.834828 2.585400 4.679406 5.407976 2.374934 3.150406 4.824344 3.308051 3.985846 5.275887 0.000000 2.096505 2.821231 4.799226 2.724421 4.340924 4.204883 3.285476 4.616148 1.109260 2.162620 2.986273 3.141809 4.269882 4.381695 4.840317 2.470401 5.891833 3.017982 4.721873 4.981444 4.477939 4.920194 3.766485 2.815690 4.921387 5.486431 2.969299 0.000000 2.172942 3.608793 5.240604 2.790785 4.854376 4.213635 4.493677 5.508323 1.119396 2.167869 3.457376 2.635741 4.619953 4.044464 4.858953 3.386926 6.232560 2.542913 4.879452 5.719875 4.515024 4.571971 5.191775 4.129590 5.743440 6.501032 2.568345 1.779376 0.000000 2.643440 4.432657 5.384422 3.962902 5.772436 4.661790 3.912013 4.688152 2.741039 2.167483 1.095423 3.427741 2.187555 3.919625 3.450335 4.744683 6.339859 4.766459 6.435550 6.442742 4.184240 5.543384 4.569974 2.849372 4.294738 5.583988 2.816417 3.025427 3.797742 0.000000 4.028817 5.840913 7.477569 5.056750 7.189769 6.365871 6.443064 7.539742 2.756332 2.178177 3.436675 1.097460 3.917419 2.178178 3.442362 5.527078 8.477111 4.885673 7.256293 8.011803 6.415948 6.717446 7.046806 5.803652 7.590076 8.538327 4.098236 3.309371 2.378089 4.332723 0.000000 4.975702 6.932538 7.844220 6.396084 8.293179 7.041205 6.353468 7.071944 4.732631 3.449525 2.176467 3.916243 1.096267 3.438279 2.179716 7.139123 8.743540 7.084774 8.935326 8.945905 6.412574 7.833667 6.878655 5.257576 6.518452 7.890830 4.873496 5.075119 5.587005 2.520794 5.013677 0.000000 5.824891 7.899569 9.399212 7.117509 9.326971 8.262381 8.155334 9.210076 4.732620 3.451129 3.920405 2.178434 3.439400 1.096103 2.179849 7.671820 10.392352 7.154405 9.533115 10.126514 8.044698 8.696381 8.718966 7.291946 9.035424 10.194770 5.705704 5.240650 4.724700 5.015672 2.504803 4.346659 0.000000 6.188501 8.338081 9.555967 7.646311 9.783283 8.540502 8.127999 9.030289 5.467507 3.943299 3.445834 3.444213 2.183346 2.181621 1.095960 8.319671 10.510577 8.031143 10.230752 10.519293 8.051161 9.160197 8.659200 7.089178 8.613863 9.937941 6.010842 5.913418 5.933865 4.358640 4.348470 2.513720 2.514119 0.000000 C14H19N 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,7,5,6,9,10,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;s2;s3s7;s1;s9;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7171339 0.2594987 0.2467850 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= 8256 NPrTT= 41413 LenC2= 7558 LenP2D= 25161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.03D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -598.513249378702 -598.589737894090 -0.076488515387 -598.787833762825 -0.198095868736 -598.790740678543 -0.002906915718 -598.793805609031 -0.003064930487 -598.794133962149 -0.000328353118 -598.794155989287 -0.000022027139 -598.794158949518 -0.000002960230 -598.794259543423 -0.000100593905 -598.794259945862 -0.000000402439 -598.794259914505 0.000000031357 -598.794259970862 -0.000000056358 -598.794259973957 -0.000000003094 -598.794259974068 -0.000000000112 -598.794259974081 -0.000000000013 -598.794259974 15 5.955216602706e+02 -3.306582539737e+03 1.153927892260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209751. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 2.45D+02 8.47D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 5.52D+01 2.06D+00. 102 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 1.80D-01 4.98D-02. 102 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 2.38D-05 6.46D-04. 52 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 9.10D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 5.04D-13 5.52D-08. 2 vectors produced by pass 6 Test12= 7.32D-15 1.00D-09 XBig12= 3.79D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.687 1.685 144.682 2.125 4.865 104.501 298.673 2.751 277.278 7.349 16.455 172.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1969.200S 2017-06-21T15:29:16.000+02:00 -13.97688 -9.92007 -9.91933 -9.90947 -9.90257 -9.90147 -9.90117 -9.90065 -9.89599 -9.89280 -9.89006 -9.88498 -9.88320 -9.87953 -9.87489 -0.82548 -0.77703 -0.76429 -0.68773 -0.66814 -0.65285 -0.63908 -0.61711 -0.58582 -0.54112 -0.52804 -0.52002 -0.48642 -0.46777 -0.45607 -0.44333 -0.42616 -0.42006 -0.40276 -0.40144 -0.38135 -0.36879 -0.36369 -0.35676 -0.34160 -0.33670 -0.32367 -0.31101 -0.30694 -0.29582 -0.29324 -0.29019 -0.28253 -0.28021 -0.26569 -0.26144 -0.24701 -0.22099 -0.21518 -0.16637 -0.03373 -0.03277 0.07044 0.08464 0.09237 0.09706 0.10563 0.10800 0.11636 0.12275 0.12513 0.13285 0.13419 0.13650 0.14601 0.15073 0.15304 0.15920 0.16937 0.17038 0.18010 0.18688 0.19060 0.19310 0.19909 0.20362 0.21744 0.22036 0.22929 0.23938 0.24153 0.25761 0.26980 0.27049 0.27748 0.28075 0.29055 0.29542 0.30346 0.31161 0.31577 0.32102 0.33195 0.34010 0.34507 0.35485 0.35894 0.36184 0.36757 0.37414 0.38885 0.39328 0.40925 0.41098 0.41599 0.42191 0.42830 0.43156 0.43733 0.44372 0.45577 0.46069 0.46993 0.47370 0.47940 0.49411 0.50045 0.50595 0.52371 0.54151 0.54864 0.55916 0.57865 0.60306 0.61949 0.63400 0.64700 0.65690 0.66304 0.70290 0.71974 0.77655 0.79361 0.81799 0.87806 0.89455 0.91230 0.91719 0.92537 0.93406 0.96413 0.97692 1.00278 1.01404 1.02377 1.04194 1.05127 1.05999 1.06993 1.09628 1.12150 1.14225 1.15412 1.17196 1.18175 1.19582 1.21187 1.23352 1.24288 1.27346 1.29076 1.31443 1.33976 1.40699 1.44610 1.45951 1.48352 1.62032 22.32778 22.48059 22.53923 22.56007 22.59610 22.61670 22.63750 22.64211 22.66095 22.68262 22.68721 22.69062 22.69629 22.78267 31.54791 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.382123 -0.175795 -0.119273 -0.070596 -0.496138 -0.533700 -0.449981 -0.467889 -0.486030 0.427310 -0.382771 -0.447817 -0.225390 -0.221539 -0.243663 0.237186 0.228379 0.218516 0.216045 0.221471 0.203988 0.225614 0.214529 0.232120 0.202388 0.221867 0.257666 0.229511 0.196216 0.264561 0.231493 0.223584 0.223808 0.226454 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 N C C C C C C C C C C C C C C -0.124457 0.061391 0.109106 0.147920 -0.058623 -0.104098 -0.003332 -0.043634 -0.060303 0.427310 -0.118210 -0.216325 -0.001806 0.002269 -0.017208 0.00000 -1.16305777e-01 -3.40828863e-01 1.59996574e-01 1.94686927e+02 1.68484958e+00 1.44682282e+02 2.12513366e+00 4.86474491e+00 1.04501110e+02 -11.9242 -0.0006 -0.0005 0.0001 5.6255 12.9424 25.2809 38.5198 54.2039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4597 37.8789 54.1860 88.8242 124.1160 196.0561 232.7955 267.8088 297.7454 362.6643 404.9940 417.5712 433.3469 482.3363 511.2096 551.4772 607.0326 616.5774 662.4237 705.4968 730.9011 748.9040 750.9679 797.6037 802.8814 816.7209 844.6354 857.2974 885.5232 913.9636 926.6456 934.8566 948.0945 960.0302 970.1236 978.7668 982.0020 989.9375 996.6190 1014.6079 1025.9033 1037.5671 1055.8334 1078.1502 1099.6849 1109.0145 1114.7284 1133.0175 1169.6974 1172.8170 1176.5902 1180.1702 1200.2111 1206.2483 1219.3434 1243.4250 1245.4348 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