Gaussian 09 GINC-KIMIK2075 CBGUSER 000046918 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 1 1 AuxInfo=1/0/N:8,9,10,4,5,6,16,14,15,12,13,11,7,3,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.1,16.4/rA:37N4N1CCCCC3CCCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s6;s2s3;s7;s7;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5973.inp" -scrdir="/scratch/" chk=000046918.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 000046918 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 14 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 (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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 3 4 5 6 11 7 11 17 8 18 19 9 20 21 10 22 23 12 13 24 25 26 27 28 29 30 31 32 14 33 15 34 16 35 16 36 37 1.5218 1.5219 1.5219 1.5219 1.1605 1.5119 1.4707 1.094 1.513 1.0937 1.0935 1.5131 1.0937 1.092 1.5131 1.0902 1.093 1.3848 1.3848 1.1049 1.0895 1.0914 1.0981 1.0917 1.0918 1.0984 1.0911 1.0919 1.3948 1.0859 1.3949 1.0818 1.3947 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 5 1 1 1 7 7 11 1 1 1 8 8 18 1 1 1 9 9 20 1 1 1 10 10 22 3 3 12 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 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 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 7 11 17 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 16 35 35 16 36 36 15 37 37 109.4775 109.4635 109.4746 109.4729 109.4641 109.4747 112.5642 108.8388 108.6729 112.308 105.7084 108.5871 109.228 110.6663 108.2748 113.5535 106.7562 108.1581 109.2268 108.5343 111.172 105.8316 113.197 108.647 109.2303 111.6534 110.1204 106.6797 112.706 106.4088 119.2706 119.2777 121.4517 103.4583 119.8457 114.8209 99.6419 98.32 115.5619 107.5245 114.4321 114.6247 104.8103 104.629 109.8297 107.3707 114.9615 114.5999 104.6434 104.3596 109.8131 119.2823 121.7744 118.93 119.2684 123.9391 116.7883 119.9931 120.0109 119.9953 119.9958 120.0456 119.9584 120.0087 119.9968 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 2 2 11 11 3 3 8 8 -1 -2 180.1125 estimate D2E/DX2|estimate D2E/DX2 180.1153 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 11 11 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 3 3 13 13 3 3 12 12 7 7 33 33 7 7 34 34 12 12 35 35 13 13 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 11 17 7 11 17 7 11 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 37 -65.1817 59.9942 178.0807 54.8194 179.9953 -61.9181 174.8211 -60.0031 58.0835 -60.0003 65.7237 -175.8957 -179.9957 -54.2717 64.1089 60.0034 -174.2727 -55.8921 179.9964 -65.0643 54.3742 -59.9997 54.9396 174.3781 59.9948 174.9341 -65.6274 -59.9993 57.7466 175.7247 179.9953 -62.2588 55.7194 59.9955 177.7413 -64.2805 -86.7153 93.2596 150.024 -30.0011 31.7758 -148.2493 -155.7474 -46.1224 98.3136 80.2114 -170.1636 -25.7276 -38.8855 70.7394 -144.8245 179.6718 -64.3597 63.8175 63.0038 178.9723 -52.8505 -55.8839 60.0847 -171.7382 -176.4341 -60.4711 68.1607 62.7367 178.6997 -52.6685 -53.6896 62.2733 -169.0949 179.9864 -1.3569 0.0121 178.6688 -179.9841 0.7781 -0.0097 -179.2475 -0.0097 179.6853 -178.705 0.9901 0.005 -179.8242 179.2967 -0.5325 0.0053 179.9045 -179.6898 0.2094 -0.0029 -179.9021 179.8264 -0.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 9113 LenP2D= 30583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.87D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00244 0.00388 0.00541 0.00589 0.00593 0.00720 0.01157 0.01645 0.02154 0.02157 0.02158 0.02158 0.02184 0.02221 0.02264 0.02272 0.03388 0.03500 0.03879 0.04410 0.04744 0.04817 0.04879 0.04951 0.05160 0.05185 0.05376 0.05595 0.05976 0.06007 0.06014 0.06269 0.06530 0.07406 0.07869 0.08639 0.08837 0.09164 0.10203 0.12529 0.12566 0.12744 0.15306 0.15434 0.15818 0.15951 0.15968 0.15993 0.15995 0.15996 0.15998 0.16000 0.16000 0.16011 0.16035 0.16126 0.17367 0.18099 0.19078 0.21994 0.21997 0.22631 0.23556 0.23781 0.24821 0.27203 0.27902 0.29840 0.30619 0.30673 0.31072 0.31088 0.31429 0.31946 0.32884 0.33815 0.33875 0.34210 0.34310 0.34406 0.34456 0.34487 0.34537 0.34570 0.34634 0.34665 0.34761 0.34803 0.34957 0.35103 0.35248 0.35265 0.35272 0.35357 0.35645 0.35840 0.42365 0.42793 0.43027 0.46495 0.46760 0.47603 0.48399 1.24575 RFO step: Lambda=-3.77438999D-07. 1 2 3 0.00221950 0.00000334 0.00000000 0.00000229 0.00000022 0.00000022 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 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 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 3.04560 2.93998 2.94232 2.92840 2.25286 2.88011 2.78429 2.08925 2.90009 2.08325 2.08205 2.89872 2.08278 2.08379 2.89831 2.08017 2.08398 2.68385 2.68455 2.08783 2.08277 2.07953 2.08765 2.08308 2.08290 2.08680 2.08383 2.08457 2.66662 2.07328 2.66504 2.07169 2.67279 2.06799 2.67339 2.06802 2.06846 1.95636 1.84981 1.91745 1.88238 1.91921 1.93762 2.00003 1.91697 1.79337 1.96641 1.90427 1.87051 2.04495 1.84136 1.83312 1.93897 1.91086 1.88611 2.02382 1.84381 1.85196 1.93557 1.91699 1.88496 2.01505 1.85600 1.84008 1.92325 1.94000 1.88257 2.07825 2.11997 2.08346 1.86526 1.97338 1.98919 1.86321 1.87086 1.89479 1.86910 1.97655 1.98509 1.86559 1.85850 1.90113 1.87428 1.98110 1.97270 1.86665 1.85473 1.90666 2.09980 2.10047 2.08260 2.09730 2.10259 2.08274 2.09451 2.09207 2.09646 2.09742 2.09034 2.09528 2.09338 2.09471 2.09489 3.21032 3.13608 -0.91762 1.31638 -2.98074 1.13167 -2.91752 -0.93145 -3.05693 -0.82293 1.16314 -1.28606 0.88172 2.87245 2.96740 -1.14800 0.84273 0.85225 3.02003 -1.27242 2.99546 -1.13657 0.86204 -1.18955 0.96160 2.96022 0.91408 3.06524 -1.21933 -1.06479 1.07402 3.07005 3.05726 -1.08711 0.90892 0.97556 3.11438 -1.17278 -1.64442 1.55658 2.43003 -0.65215 0.35483 -2.72735 3.10432 -1.13395 1.04096 0.98672 3.03163 -1.07665 -1.09510 0.94981 3.12472 3.13966 -1.09144 1.09143 1.03729 3.08937 -1.01095 -1.04490 1.00719 -3.09313 -3.12111 -1.06171 1.12220 1.05949 3.11888 -0.98039 -1.02659 1.03280 -3.06647 -3.11548 -0.00123 -0.03204 3.08221 3.11340 0.00795 0.03139 -3.07406 0.01058 3.13388 -3.10395 0.01935 -0.00933 -3.13267 3.09652 -0.02681 0.01177 3.13136 -3.11148 0.00811 -0.01239 -3.13198 3.11089 -0.00870 -0.00011 -0.00007 -0.00005 0.00001 -0.00010 -0.00006 0.00002 -0.00004 -0.00013 0.00002 0.00000 -0.00006 0.00000 -0.00003 0.00001 0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00007 0.00006 0.00003 -0.00002 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00011 0.00004 0.00003 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00010 0.00002 -0.00001 0.00004 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00010 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00027 -0.00010 -0.00010 -0.00002 -0.00012 0.00005 0.00000 -0.00012 0.00003 0.00001 -0.00009 0.00003 0.00001 -0.00007 0.00006 0.00001 -0.00003 -0.00002 0.00006 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00018 0.00011 0.00011 0.00014 -0.00009 -0.00008 0.00012 -0.00024 -0.00005 0.00015 -0.00004 0.00002 -0.00045 0.00022 0.00000 0.00017 0.00008 -0.00001 -0.00016 0.00010 -0.00004 0.00013 0.00007 -0.00010 -0.00007 0.00002 -0.00008 0.00018 0.00001 -0.00008 -0.00002 -0.00001 0.00003 -0.00014 0.00003 0.00002 0.00002 0.00015 -0.00008 -0.00004 0.00002 -0.00003 0.00003 0.00004 -0.00001 -0.00011 0.00003 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0.00037 0.00021 -0.00063 0.00004 0.00027 -0.00031 0.00015 0.00020 -0.00018 0.00002 0.00019 -0.00035 -0.00015 0.00003 0.00007 0.00035 0.00006 -0.00053 0.00020 0.00009 0.00012 0.00018 -0.00005 -0.00012 0.00018 -0.00018 0.00015 -0.00001 -0.00003 -0.00001 -0.00018 0.00021 -0.00058 0.00010 -0.00006 0.00021 0.00018 0.00016 -0.00016 0.00000 0.00002 0.00008 0.00010 -0.00002 -0.00022 0.00014 0.00006 0.00001 -0.00001 0.00001 -0.00013 0.00006 0.00007 -0.00010 0.00008 0.00002 0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00004 0.00004 -0.00001 -0.00003 -0.00013 0.00081 0.00063 0.00025 0.00063 -0.00004 -0.00042 -0.00004 0.00060 0.00023 0.00061 -0.00274 -0.00301 -0.00300 -0.00266 -0.00294 -0.00292 -0.00262 -0.00290 -0.00288 -0.00081 -0.00085 -0.00077 -0.00124 -0.00127 -0.00120 -0.00143 -0.00147 -0.00139 -0.00378 -0.00353 -0.00356 -0.00363 -0.00338 -0.00341 -0.00304 -0.00279 -0.00282 -0.00004 -0.00048 0.00018 -0.00026 0.00004 -0.00040 -0.00020 -0.00026 -0.00001 0.00022 0.00016 0.00041 -0.00012 -0.00018 0.00007 -0.00109 -0.00110 -0.00111 -0.00107 -0.00108 -0.00109 -0.00120 -0.00121 -0.00122 0.00077 0.00072 0.00089 0.00050 0.00044 0.00061 0.00044 0.00039 0.00056 -0.00012 0.00004 0.00030 0.00046 0.00018 0.00015 -0.00026 -0.00029 -0.00015 -0.00011 -0.00031 -0.00027 0.00007 0.00005 0.00010 0.00008 -0.00005 0.00013 -0.00008 0.00009 0.00009 -0.00009 0.00011 -0.00007 3.04511 2.93974 2.94217 2.92840 2.25278 2.87991 2.78432 2.08915 2.89973 2.08327 2.08209 2.89856 2.08279 2.08371 2.89832 2.08024 2.08392 2.68371 2.68446 2.08790 2.08275 2.07970 2.08766 2.08306 2.08296 2.08678 2.08387 2.08454 2.66655 2.07329 2.66499 2.07177 2.67279 2.06796 2.67337 2.06800 2.06844 1.95611 1.85018 1.91766 1.88175 1.91924 1.93789 1.99972 1.91711 1.79358 1.96624 1.90429 1.87070 2.04460 1.84121 1.83315 1.93903 1.91122 1.88617 2.02329 1.84401 1.85205 1.93569 1.91717 1.88491 2.01493 1.85618 1.83990 1.92340 1.93999 1.88255 2.07824 2.11979 2.08367 1.86468 1.97348 1.98913 1.86342 1.87104 1.89494 1.86893 1.97656 1.98511 1.86567 1.85859 1.90111 1.87406 1.98124 1.97275 1.86666 1.85472 1.90667 2.09967 2.10053 2.08267 2.09720 2.10267 2.08275 2.09452 2.09203 2.09649 2.09738 2.09034 2.09532 2.09343 2.09470 2.09486 3.21019 3.13689 -0.91699 1.31663 -2.98011 1.13162 -2.91794 -0.93150 -3.05632 -0.82270 1.16374 -1.28880 0.87870 2.86945 2.96474 -1.15094 0.83981 0.84963 3.01713 -1.27530 2.99465 -1.13742 0.86127 -1.19079 0.96033 2.95902 0.91265 3.06377 -1.22072 -1.06858 1.07049 3.06649 3.05363 -1.09049 0.90551 0.97252 3.11159 -1.17560 -1.64446 1.55610 2.43022 -0.65241 0.35488 -2.72775 3.10412 -1.13420 1.04095 0.98693 3.03179 -1.07624 -1.09523 0.94963 3.12479 3.13857 -1.09254 1.09032 1.03622 3.08830 -1.01203 -1.04609 1.00598 -3.09435 -3.12034 -1.06100 1.12308 1.05999 3.11933 -0.97978 -1.02615 1.03319 -3.06591 -3.11561 -0.00119 -0.03174 3.08267 3.11357 0.00810 0.03113 -3.07435 0.01043 3.13377 -3.10426 0.01908 -0.00926 -3.13262 3.09662 -0.02673 0.01172 3.13149 -3.11157 0.00820 -0.01231 -3.13207 3.11099 -0.00877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000028 0.009436 0.002220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.637959e-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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 3 4 5 6 11 7 11 17 8 18 19 9 20 21 10 22 23 12 13 24 25 26 27 28 29 30 31 32 14 33 15 34 16 35 16 36 37 1.6117 1.5558 1.557 1.5496 1.1922 1.5241 1.4734 1.1056 1.5347 1.1024 1.1018 1.5339 1.1022 1.1027 1.5337 1.1008 1.1028 1.4202 1.4206 1.1048 1.1022 1.1004 1.1047 1.1023 1.1022 1.1043 1.1027 1.1031 1.4111 1.0971 1.4103 1.0963 1.4144 1.0943 1.4147 1.0943 1.0946 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 1 1 1 7 7 11 1 1 1 8 8 18 1 1 1 9 9 20 1 1 1 10 10 22 3 3 12 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 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 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 7 11 17 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 16 35 35 16 36 36 15 37 37 112.0911 105.9862 109.862 107.8523 109.9624 111.0175 114.5934 109.8341 102.7527 112.6673 109.1065 107.1722 117.1669 105.5022 105.0299 111.0945 109.4844 108.0664 115.9566 105.6425 106.1095 110.8999 109.8352 108.0 115.4536 106.3407 105.4288 110.1944 111.1536 107.8635 119.0751 121.4651 119.3733 106.8716 113.0662 113.9723 106.7542 107.1925 108.5633 107.0913 113.2482 113.7373 106.8907 106.4841 108.9267 107.3886 113.5084 113.0271 106.951 106.2682 109.2435 120.3096 120.3481 119.3241 120.1665 120.4695 119.332 120.0067 119.8669 120.118 120.1731 119.7678 120.0509 119.9421 120.0178 120.0281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 A67 2 11 3 8 -1 183.9377 -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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 11 11 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 3 3 13 13 3 3 12 12 7 7 33 33 7 7 34 34 12 12 35 35 13 13 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 11 17 7 11 17 7 11 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 -52.5758 75.4229 -170.7839 64.8397 -167.1616 -53.3684 -175.149 -47.1504 66.6428 -73.6861 50.5187 164.5791 170.0195 -65.7757 48.2848 48.8302 173.035 -72.9046 171.6271 -65.1207 49.3915 -68.1564 55.0957 169.608 52.373 175.6251 -69.8626 -61.0081 61.537 175.901 175.168 -62.2869 52.0771 55.8955 178.4406 -67.1954 -94.2185 89.1854 139.2307 -37.3654 20.3304 -156.2656 177.8646 -64.9703 59.6426 56.5347 173.6998 -61.6873 -62.7448 54.4203 179.0331 179.8893 -62.5348 62.5342 59.4322 177.0081 -57.9229 -59.8681 57.7078 -177.2232 -178.8265 -60.8317 64.2971 60.7042 178.6989 -56.1722 -58.8194 59.1753 -175.6958 -178.504 -0.0705 -1.8357 176.5978 178.3844 0.4555 1.7983 -176.1306 0.6064 179.558 -177.8431 1.1085 -0.5348 -179.4886 177.4176 -1.5361 0.6742 179.4134 -178.2747 0.4645 -0.7101 -179.4492 178.2407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 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2.543223 2.560546 0.000000 2.639098 3.537502 1.524090 3.096020 3.090550 3.969425 0.000000 2.637396 3.659696 3.338143 1.534659 3.939549 3.021019 3.905889 0.000000 2.620677 6.156634 3.958756 3.145498 1.533934 3.051278 4.572091 4.497124 0.000000 2.607035 4.080266 3.127011 3.949578 3.070942 1.533722 4.576869 4.512614 3.539582 0.000000 2.525807 1.192162 1.473381 3.203961 3.828869 2.873511 2.494893 3.216194 5.101908 3.434404 0.000000 3.504157 4.746835 2.538439 4.139355 3.328484 4.845411 1.420232 5.189128 4.775265 5.164706 3.699358 0.000000 3.491058 3.698101 2.569290 3.344061 4.176242 4.792492 1.420600 3.755524 5.528124 5.653568 2.954033 2.452428 0.000000 4.752264 5.806372 3.841480 5.099456 4.496999 6.174490 2.455836 6.097597 5.826539 6.569354 4.858682 1.411113 2.829524 0.000000 4.741223 4.985001 3.860064 4.477639 5.154186 6.131789 2.453674 4.935705 6.456394 6.958456 4.317129 2.826230 1.410281 2.449338 0.000000 5.261136 5.908798 4.358709 5.238556 5.286765 6.722328 2.835227 5.990478 6.584611 7.351741 5.109899 2.447032 2.448635 1.414379 1.414698 0.000000 2.146257 3.149826 1.105581 3.502447 2.587690 2.777720 2.155981 4.313172 3.999991 2.734202 2.086872 2.614714 3.432334 4.010961 4.583706 4.816150 0.000000 2.133667 4.403476 2.715840 1.102410 2.729715 3.461734 2.590644 2.188216 3.554600 4.728090 3.471930 3.540641 2.622281 4.277986 3.555154 4.281197 3.650540 0.000000 2.126814 5.064548 3.523744 1.101773 2.570370 2.821702 4.002673 2.167267 2.616884 4.199140 4.204706 4.848898 4.322292 5.769818 5.334517 5.977511 4.235688 1.783972 0.000000 2.136459 5.303557 2.724761 2.637213 1.102160 3.476854 2.689638 4.139565 2.184934 4.092665 4.126840 2.714675 3.660599 3.665401 4.410055 4.410343 2.947450 2.386214 2.769841 0.000000 2.143130 5.023257 2.589902 3.446253 1.102694 2.830204 3.250910 4.754240 2.171812 2.766304 3.898488 3.217406 4.552006 4.479005 5.514032 5.484777 2.168551 3.645846 3.621801 1.783765 0.000000 2.138450 2.879168 2.771370 2.744430 3.484720 1.100781 4.163278 2.635258 4.072294 2.174773 2.472787 5.255483 4.744749 6.544850 6.141400 6.920756 3.156554 3.682987 3.230738 4.259372 3.778394 0.000000 2.127637 4.554059 3.515275 2.644675 2.794962 1.102793 4.749573 3.124057 2.709173 2.188421 3.875509 5.581717 5.488471 6.850684 6.773894 7.368101 3.759642 3.670842 2.485320 3.729826 3.276634 1.781185 0.000000 3.541332 4.579325 4.254149 2.135418 4.646196 4.040501 4.541398 1.104830 5.056242 5.557754 4.190800 5.776747 4.128761 6.499410 5.091955 6.204570 5.274948 2.459322 2.476234 4.673574 5.568790 3.707492 3.974397 0.000000 2.986937 3.876294 3.877175 2.212534 4.304783 2.787481 4.736993 1.102153 4.628342 4.252937 3.598861 5.999121 4.746950 7.022138 5.988093 7.016800 4.703818 3.121607 2.515732 4.739584 5.057098 2.246994 2.690700 1.771279 0.000000 2.961001 2.824640 3.104643 2.222262 4.402187 3.372049 3.603883 1.100440 5.230618 4.708253 2.595880 4.996509 3.267988 5.870441 4.492336 5.663182 4.128036 2.597177 3.114073 4.545558 5.059171 2.762108 3.774893 1.774925 1.788279 0.000000 3.533204 7.039091 4.662113 4.090594 2.137631 4.055194 5.077947 5.516570 1.104738 4.298720 5.933769 4.978229 6.101689 5.899279 6.871982 6.781051 4.557178 4.302171 3.566385 2.477883 2.465070 5.107403 3.770257 6.018541 5.713570 6.221611 0.000000 2.950091 6.233847 4.327085 3.650254 2.214249 2.789080 5.224145 4.781232 1.102318 3.020404 5.283949 5.516890 6.230418 6.682586 7.281187 7.478030 4.241903 4.294269 3.120427 3.122316 2.543581 3.838884 2.276042 5.440328 4.663626 5.517033 1.772905 0.000000 2.957333 6.481620 4.427408 2.903958 2.220144 3.453384 4.912217 4.177079 1.102222 4.280311 5.473975 5.256290 5.628666 6.182012 6.500475 6.744358 4.707094 3.299096 2.063587 2.568172 3.116984 4.324933 2.891627 4.522121 4.321714 5.061855 1.768153 1.793932 0.000000 3.523693 4.557615 4.108515 4.682272 4.058544 2.141041 5.599524 5.008011 4.266060 1.104286 4.150241 6.252714 6.593306 7.658315 7.937215 8.403886 3.767970 5.576224 4.836667 5.113411 3.811251 2.479263 2.482201 6.036535 4.516315 5.225430 5.039219 3.530425 4.917219 0.000000 2.927213 5.011206 3.566005 4.319300 2.792669 2.217548 4.843296 5.164585 3.033783 1.102716 4.219798 5.159484 6.053943 6.533114 7.258210 7.464795 3.005524 5.000463 4.392743 3.844288 2.286346 3.117363 2.576564 6.142692 4.983758 5.478786 3.577207 2.446419 3.950264 1.773553 0.000000 2.946128 3.544152 2.855301 4.378254 3.512140 2.211955 4.291770 4.866168 4.316948 1.103107 2.982148 4.839714 5.399003 6.244563 6.685391 7.047184 2.247476 5.013059 4.850963 4.388883 3.006911 2.535795 3.123369 5.954750 4.732950 4.817620 4.996275 3.960666 5.106083 1.766006 1.798513 0.000000 3.579741 5.088639 2.742395 4.535462 3.098580 4.744400 2.189821 5.699278 4.486633 4.763031 4.008945 1.097135 3.450399 2.170573 3.922754 3.436533 2.378738 4.127743 5.123448 2.684264 2.652991 5.308641 5.481292 6.393195 6.374432 5.594021 4.554369 5.132173 5.164778 5.856021 4.581197 4.418639 0.000000 3.561810 3.181943 2.794714 3.166406 4.578840 4.652093 2.190753 3.115611 5.830969 5.668251 2.691986 3.450183 1.096289 3.924969 2.169215 3.436793 3.802723 2.647081 4.209401 4.239861 5.051995 4.373396 5.316541 3.446250 4.091461 2.428874 6.554627 6.428492 5.828034 6.489637 6.234859 5.452356 4.363737 0.000000 5.563888 6.758403 4.711552 6.010743 5.067919 6.951824 3.446004 7.104930 6.301018 7.196708 5.797362 2.174122 3.923685 1.094331 3.441709 2.179758 4.692748 5.206945 6.586266 4.223981 4.915112 7.417018 7.603951 7.509559 8.002805 6.927371 6.190591 7.166043 6.724926 8.296028 7.024540 6.860189 2.493475 5.018825 0.000000 5.548114 5.473090 4.739201 5.056833 6.078631 6.885467 3.443792 5.267083 7.310642 7.819750 4.979857 3.920396 2.172322 3.441214 1.094348 2.179340 5.546618 4.131861 5.900301 5.340526 6.520964 6.778174 7.481975 5.239599 6.339193 4.759753 7.770551 8.136440 7.239207 8.749884 8.191776 7.562415 5.016659 2.490786 4.346513 0.000000 6.323867 6.916983 5.453184 6.217500 6.275040 7.801641 3.929801 6.940128 7.507434 8.434131 6.170891 3.438617 3.439616 2.178889 2.179288 1.094581 5.886798 5.209060 6.904381 5.337812 6.475675 8.000175 8.417901 7.051034 7.993538 6.613939 7.623725 8.444460 7.620608 9.491750 8.514317 8.125436 4.338418 4.337774 2.511092 2.510483 0.000000 0.7393009 0.3888355 0.3404612 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= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 9046 LenP2D= 30101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.76D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -654.039351958678 -654.045112704741 -0.005760746063 -654.229777365681 -0.184664660939 -653.741542013906 0.488235351774 -654.325028131143 -0.583486117237 -654.364461006244 -0.039432875101 -654.364945469309 -0.000484463065 -654.364978712768 -0.000033243459 -654.364991127366 -0.000012414598 -654.365159494088 -0.000168366722 -654.365159922745 -0.000000428657 -654.365159660370 0.000000262375 -654.365160181026 -0.000000520656 -654.365160220797 -0.000000039770 -654.365160221827 -0.000000001030 -654.365160222155 -0.000000000328 -654.365160222124 0.000000000031 -654.365160222 17 6.521305281517e+02 -3.842089196590e+03 1.364813800192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41175418e+00 -2.02011568e+00 6.63607746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 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 1 1 0.001237748 -0.007663254 0.005212275 0.009875853 0.066248434 -0.015844764 -0.015596524 0.011506803 -0.010030358 0.015812634 0.010681086 -0.000393325 0.000976529 -0.007184466 0.021540497 0.005355166 -0.000825218 -0.018258993 0.024909411 0.011378682 0.000426893 -0.000505112 0.015243387 0.066017665 0.005160550 -0.024403687 -0.002344021 0.022817078 -0.004878281 -0.010013363 -0.016594437 -0.057002308 -0.020087765 -0.009184044 -0.012633713 -0.010892318 -0.015795783 0.009907722 0.013279541 -0.004722893 -0.011383291 -0.005802083 -0.006559912 0.006492448 0.007427005 -0.012818311 -0.002195418 0.003883501 0.007274838 -0.002819985 -0.003897157 -0.005203987 0.000038978 -0.002685276 0.001974951 -0.007549752 -0.002094897 -0.006926168 0.004850387 -0.003263736 0.001305525 0.001088966 -0.003980576 -0.005310158 0.006858773 0.003766132 -0.001232293 -0.004156490 0.003840168 0.003154561 -0.001767419 0.009138153 -0.003384990 -0.000863880 -0.008045825 0.001414008 0.002153809 -0.010842180 -0.001655821 -0.005376658 -0.000608831 0.006373688 0.000777956 -0.000706799 -0.000554308 0.003150842 0.003993546 0.005115526 0.000910926 -0.001388369 -0.002334730 -0.005908635 -0.000448498 -0.004220041 0.003237484 -0.002803777 0.003812443 -0.002864036 -0.005189633 0.007270416 0.006531668 -0.000352724 -0.002700639 -0.004393472 -0.002590563 -0.002842719 0.003752599 0.003153267 -0.005698054 -0.000940987 0.000887189 0.066248434 0.013298611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.417097109577 -654.417149758179 -0.000052648602 -654.417148602198 0.000001155981 -654.417168167769 -0.000019565571 -654.417167456323 0.000000711446 -654.417168462809 -0.000001006486 -654.417168565419 -0.000000102610 -654.417168588453 -0.000000023034 -654.417168590223 -0.000000001770 -654.417168590491 -0.000000000268 -654.417168590488 0.000000000003 -654.417168590 11 6.508404681537e+02 -3.764277638683e+03 1.326881761749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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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 1 N 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15961 0.83067 0.83318 0.82470 0.97389 0.98384 0.97957 0.18224 0.19177 0.17139 1.16053 0.82946 0.96271 0.78216 0.81567 1.04296 0.82048 0.19610 0.13808 0.18501 1.17440 0.81382 0.73319 0.66227 0.86180 0.86170 0.86621 0.00823 0.09923 0.10302 1.17437 0.81405 0.73556 0.64718 0.97734 0.92176 0.71371 0.20156 0.07945 0.05594 1.17438 0.81408 0.73700 0.63647 0.95120 0.69588 0.96402 0.14691 0.01507 0.16593 1.17436 0.81410 0.73620 0.64901 0.72754 0.96567 0.92395 0.05013 0.18607 0.09335 1.17433 0.81396 0.74554 0.41010 0.84583 0.90556 0.85301 -0.13151 -0.12309 0.05959 1.17417 0.81436 0.72057 0.72517 0.93901 0.85292 0.94188 0.20533 0.10082 0.21908 1.17418 0.81435 0.72055 0.72189 0.90080 0.91012 0.92036 0.16159 0.19844 0.18228 1.17417 0.81436 0.72045 0.72276 0.94019 0.93092 0.86235 0.23249 0.19130 0.11652 1.17455 0.81365 0.77704 0.34797 0.80548 0.92283 0.80846 0.23235 0.11890 0.23329 1.17439 0.81401 0.75334 0.56273 0.91703 0.87374 0.82089 0.09479 0.17600 0.22189 1.17438 0.81396 0.75362 0.56275 0.91904 0.89088 0.80334 0.06936 0.17307 0.18239 1.17442 0.81411 0.75772 0.54259 0.90396 0.89431 0.80511 0.03868 0.14232 0.14944 1.17442 0.81410 0.75764 0.54714 0.90330 0.89105 0.80955 0.02862 0.10760 0.20051 1.17445 0.81412 0.76133 0.55460 0.94158 0.86147 0.78767 0.14642 0.03602 0.13566 0.50537 0.18635 0.51088 0.20269 0.51320 0.23270 0.51093 0.20413 0.51425 0.23784 0.51090 0.19430 0.51256 0.22000 0.50292 0.23317 0.50954 0.24196 0.50898 0.23743 0.50230 0.22802 0.50949 0.24530 0.50919 0.25104 0.50202 0.22441 0.50998 0.24990 0.50942 0.24058 0.51510 0.24020 0.51323 0.23640 0.51197 0.23017 0.51181 0.22999 0.51151 0.22501 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 N 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 H H -0.130860 0.066844 -0.183865 -0.320922 -0.300936 -0.320381 0.446673 -0.693308 -0.704558 -0.705508 -0.234523 -0.408821 -0.342799 -0.222665 -0.233930 -0.213317 0.308283 0.286429 0.254105 0.284944 0.247904 0.294803 0.267438 0.263913 0.248494 0.253586 0.269676 0.245212 0.239774 0.273569 0.240128 0.249995 0.244704 0.250370 0.257863 0.258201 0.263483 1.00000 1.28512369e+00 -1.95204143e+00 8.79119972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2665 -4.9616 2.2345 6.3467 -59.1720 -88.8067 -86.7483 -4.8976 -0.8036 9.3699 19.0703 -10.5644 -8.5059 -4.8976 -0.8036 9.3699 -44.5950 -36.2886 12.1176 -9.5845 -14.8627 9.1959 8.2973 -1.0861 22.1417 -7.2080 -2318.9581 -1259.2250 -758.0266 87.1720 -69.2723 -0.1112 72.6181 36.0883 43.6104 -631.0924 -585.7349 -343.5909 49.1868 40.3513 8.0309 0 -654.4171686 7.114E-9 3.544E-5 14.1783257,-7.8543729,-6.3239528,-3.6412124,-0.5974702,6.9662844 C01 [X(C14H21N2)] 1.0446813 -1.8118083 0.8661151 @ -0.000054903 -0.000010640 -0.000096056 0.000033921 -0.000098247 0.000029315 0.000120585 -0.000053696 0.000063346 -0.000011688 0.000045585 0.000070762 -0.000015399 -0.000041335 0.000049015 0.000034335 0.000043369 0.000025392 -0.000055181 0.000009076 -0.000015371 0.000068976 -0.000083555 -0.000070333 0.000005664 0.000061752 -0.000030633 -0.000017471 -0.000029637 -0.000001230 -0.000089025 0.000138672 -0.000030808 0.000022509 0.000023541 -0.000007914 0.000030720 -0.000029762 -0.000007870 0.000018879 0.000014662 -0.000004198 0.000003647 -0.000004827 -0.000007112 0.000010330 0.000011884 -0.000013318 -0.000024511 0.000008432 0.000038227 -0.000030339 -0.000000228 -0.000018773 -0.000008068 -0.000025092 -0.000008938 -0.000005380 -0.000016453 -0.000014820 -0.000009553 0.000024336 0.000017910 0.000004919 0.000030146 0.000009294 -0.000020132 0.000010712 0.000004536 -0.000032502 -0.000070459 0.000034315 0.000003985 -0.000004267 0.000002113 -0.000028517 0.000013200 -0.000023386 -0.000023168 0.000002027 -0.000010390 -0.000005251 -0.000003865 -0.000007059 0.000006277 0.000004303 0.000006965 -0.000001032 0.000004274 0.000024936 0.000001677 -0.000013733 -0.000007296 0.000028570 0.000002381 0.000010027 0.000005467 -0.000000882 0.000001749 0.000013217 0.000020370 0.000019501 0.000006574 0.000015135 -0.000017744 0.000005529 -0.000002058 -0.000006124 0.000006338 0.000004878 -0.000008031 196.16319999999996 AuxInfo=1/0/N:8,9,10,4,5,6,16,14,15,12,13,11,7,3,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.1,16.4/rA:37N4N1CCCCC3CCCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s6;s2s3;s7;s7;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000046918 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H21N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.16319999999996 1 1 AuxInfo=1/0/N:8,9,10,4,5,6,16,14,15,12,13,11,7,3,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.1,16.4/rA:37N4N1CCCCC3CCCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s6;s2s3;s7;s7;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29582.inp" -scrdir="/scratch/" chk=000046918-Freq.chk nprocshared=4 mem=3GB #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 000046918 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 14 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 (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| 0.000457 0.000117 0.069111 0.018194 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.640305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.1382548837 202 468 202 59 59 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 37 37 37 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 0 196.16319999999996 AuxInfo=1/0/N:8,9,10,4,5,6,16,14,15,12,13,11,7,3,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.1,16.4/rA:37N4N1CCCCC3CCCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s6;s2s3;s7;s7;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580569 0.000000 1.611662 2.663977 0.000000 1.555771 4.071686 2.627515 0.000000 1.557009 4.967060 2.530598 2.515932 0.000000 1.549643 3.596221 2.587651 2.543223 2.560546 0.000000 2.639097 3.537502 1.524091 3.096020 3.090550 3.969426 0.000000 2.637397 3.659696 3.338143 1.534659 3.939549 3.021019 3.905889 0.000000 2.620677 6.156633 3.958755 3.145498 1.533934 3.051277 4.572091 4.497124 0.000000 2.607035 4.080266 3.127011 3.949578 3.070942 1.533722 4.576869 4.512614 3.539582 0.000000 2.525806 1.192162 1.473381 3.203961 3.828869 2.873512 2.494892 3.216195 5.101908 3.434404 0.000000 3.504157 4.746835 2.538439 4.139356 3.328483 4.845411 1.420232 5.189128 4.775265 5.164706 3.699358 0.000000 3.491057 3.698101 2.569290 3.344061 4.176241 4.792492 1.420600 3.755524 5.528123 5.653567 2.954032 2.452427 0.000000 4.752265 5.806373 3.841481 5.099457 4.496999 6.174491 2.455837 6.097598 5.826539 6.569354 4.858683 1.411113 2.829524 0.000000 4.741223 4.985001 3.860063 4.477639 5.154185 6.131789 2.453674 4.935705 6.456393 6.958455 4.317129 2.826229 1.410281 2.449338 0.000000 5.261136 5.908798 4.358709 5.238556 5.286765 6.722328 2.835227 5.990479 6.584610 7.351740 5.109899 2.447031 2.448635 1.414379 1.414699 0.000000 2.146257 3.149826 1.105582 3.502447 2.587689 2.777721 2.155981 4.313172 3.999991 2.734202 2.086872 2.614715 3.432334 4.010962 4.583706 4.816150 0.000000 2.133668 4.403477 2.715841 1.102411 2.729715 3.461734 2.590644 2.188217 3.554599 4.728090 3.471931 3.540641 2.622281 4.277987 3.555154 4.281197 3.650540 0.000000 2.126814 5.064548 3.523744 1.101773 2.570370 2.821701 4.002673 2.167268 2.616884 4.199140 4.204706 4.848898 4.322292 5.769818 5.334517 5.977511 4.235688 1.783972 0.000000 2.136459 5.303557 2.724761 2.637214 1.102160 3.476854 2.689638 4.139565 2.184934 4.092665 4.126840 2.714675 3.660598 3.665401 4.410054 4.410342 2.947450 2.386214 2.769840 0.000000 2.143129 5.023257 2.589902 3.446253 1.102694 2.830204 3.250910 4.754239 2.171812 2.766304 3.898488 3.217407 4.552005 4.479006 5.514031 5.484777 2.168551 3.645845 3.621800 1.783765 0.000000 2.138451 2.879168 2.771370 2.744431 3.484720 1.100781 4.163278 2.635258 4.072294 2.174772 2.472788 5.255483 4.744749 6.544851 6.141399 6.920756 3.156554 3.682988 3.230738 4.259372 3.778394 0.000000 2.127637 4.554059 3.515275 2.644675 2.794962 1.102792 4.749573 3.124057 2.709172 2.188421 3.875510 5.581716 5.488470 6.850684 6.773893 7.368100 3.759642 3.670842 2.485319 3.729826 3.276633 1.781186 0.000000 3.541333 4.579325 4.254149 2.135418 4.646196 4.040501 4.541399 1.104831 5.056242 5.557754 4.190801 5.776748 4.128761 6.499411 5.091956 6.204570 5.274949 2.459323 2.476235 4.673575 5.568790 3.707493 3.974397 0.000000 2.986937 3.876293 3.877175 2.212533 4.304783 2.787481 4.736993 1.102153 4.628342 4.252937 3.598861 5.999121 4.746950 7.022139 5.988092 7.016800 4.703818 3.121607 2.515733 4.739584 5.057097 2.246994 2.690700 1.771279 0.000000 2.961001 2.824640 3.104642 2.222261 4.402186 3.372049 3.603882 1.100439 5.230617 4.708253 2.595881 4.996508 3.267988 5.870442 4.492335 5.663181 4.128035 2.597178 3.114073 4.545558 5.059170 2.762108 3.774893 1.774925 1.788278 0.000000 3.533205 7.039091 4.662113 4.090594 2.137632 4.055194 5.077947 5.516571 1.104739 4.298721 5.933769 4.978229 6.101689 5.899279 6.871982 6.781051 4.557179 4.302171 3.566385 2.477883 2.465070 5.107404 3.770257 6.018541 5.713570 6.221611 0.000000 2.950092 6.233847 4.327085 3.650255 2.214249 2.789080 5.224146 4.781233 1.102318 3.020405 5.283949 5.516891 6.230418 6.682586 7.281187 7.478030 4.241903 4.294270 3.120427 3.122317 2.543581 3.838884 2.276042 5.440329 4.663627 5.517033 1.772906 0.000000 2.957334 6.481620 4.427408 2.903958 2.220145 3.453383 4.912218 4.177079 1.102222 4.280311 5.473976 5.256290 5.628665 6.182013 6.500475 6.744358 4.707095 3.299096 2.063587 2.568172 3.116984 4.324933 2.891626 4.522121 4.321714 5.061855 1.768153 1.793932 0.000000 3.523693 4.557614 4.108514 4.682272 4.058544 2.141041 5.599524 5.008011 4.266060 1.104286 4.150241 6.252714 6.593305 7.658316 7.937214 8.403886 3.767969 5.576225 4.836667 5.113411 3.811251 2.479262 2.482201 6.036534 4.516315 5.225430 5.039220 3.530426 4.917219 0.000000 2.927214 5.011207 3.566005 4.319301 2.792670 2.217548 4.843297 5.164586 3.033784 1.102717 4.219799 5.159484 6.053943 6.533115 7.258210 7.464795 3.005525 5.000464 4.392743 3.844289 2.286346 3.117363 2.576564 6.142693 4.983758 5.478786 3.577208 2.446419 3.950265 1.773553 0.000000 2.946128 3.544152 2.855301 4.378254 3.512139 2.211955 4.291770 4.866168 4.316948 1.103106 2.982148 4.839714 5.399002 6.244563 6.685390 7.047183 2.247476 5.013059 4.850962 4.388883 3.006911 2.535794 3.123369 5.954750 4.732950 4.817620 4.996275 3.960666 5.106083 1.766006 1.798513 0.000000 3.579741 5.088640 2.742395 4.535462 3.098579 4.744401 2.189821 5.699278 4.486633 4.763031 4.008945 1.097135 3.450399 2.170573 3.922754 3.436532 2.378738 4.127743 5.123448 2.684264 2.652991 5.308641 5.481292 6.393195 6.374432 5.594021 4.554369 5.132173 5.164778 5.856020 4.581197 4.418638 0.000000 3.561810 3.181943 2.794714 3.166406 4.578840 4.652093 2.190753 3.115611 5.830968 5.668250 2.691986 3.450183 1.096290 3.924969 2.169215 3.436793 3.802723 2.647081 4.209401 4.239860 5.051994 4.373396 5.316541 3.446251 4.091460 2.428874 6.554627 6.428492 5.828034 6.489636 6.234859 5.452356 4.363738 0.000000 5.563888 6.758403 4.711552 6.010743 5.067918 6.951824 3.446004 7.104931 6.301018 7.196708 5.797361 2.174122 3.923685 1.094330 3.441709 2.179758 4.692748 5.206945 6.586266 4.223981 4.915112 7.417018 7.603950 7.509560 8.002804 6.927370 6.190591 7.166042 6.724926 8.296028 7.024540 6.860189 2.493475 5.018826 0.000000 5.548113 5.473090 4.739201 5.056833 6.078631 6.885467 3.443792 5.267083 7.310642 7.819749 4.979857 3.920395 2.172322 3.441215 1.094349 2.179341 5.546618 4.131861 5.900301 5.340526 6.520964 6.778174 7.481975 5.239599 6.339192 4.759753 7.770551 8.136440 7.239207 8.749884 8.191777 7.562415 5.016660 2.490786 4.346514 0.000000 6.323867 6.916983 5.453185 6.217501 6.275040 7.801641 3.929802 6.940128 7.507434 8.434131 6.170891 3.438617 3.439616 2.178890 2.179289 1.094582 5.886798 5.209060 6.904381 5.337812 6.475675 8.000176 8.417901 7.051035 7.993538 6.613940 7.623726 8.444461 7.620608 9.491751 8.514318 8.125436 4.338418 4.337774 2.511092 2.510484 0.000000 C14H21N2(1+) 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 0 196.16319999999996 AuxInfo=1/0/N:8,9,10,4,5,6,16,14,15,12,13,11,7,3,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.1,16.4/rA:37N4N1CCCCC3CCCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s6;s2s3;s7;s7;s12;s13;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7393009 0.3888355 0.3404613 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= 9591 NPrTT= 47985 LenC2= 9046 LenP2D= 30101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.76D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -654.097795521613 -654.032306663271 0.065488858342 -654.291985550406 -0.259678887135 -654.300448006486 -0.008462456080 -654.406049002384 -0.105600995897 -654.416452811873 -0.010403809489 -654.416975552268 -0.000522740395 -654.417070787608 -0.000095235340 -654.417078909407 -0.000008121799 -654.417219739470 -0.000140830063 -654.417220109119 -0.000000369649 -654.417220054537 0.000000054582 -654.417220158917 -0.000000104379 -654.417220198264 -0.000000039347 -654.417220199489 -0.000000001225 -654.417220199573 -0.000000000084 -654.417220199577 -0.000000000005 -654.417220200 17 6.508400776933e+02 -3.764277366676e+03 1.326881813900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390114. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 2.70D+02 9.93D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 1.42D+02 2.93D+00. 111 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 6.44D-01 1.00D-01. 111 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 2.36D-04 1.24D-03. 50 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 2.49D-08 3.31D-05. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 1.27D-12 9.23D-08. 1 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 4.14D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 498 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.834 9.074 155.851 -10.355 10.224 124.151 306.461 26.231 303.682 -27.588 31.025 215.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2676.100S 2017-05-13T16:11:49.000+02:00 -14.27461 -14.16463 -10.14918 -10.10439 -10.10062 -10.09884 -10.09405 -10.06938 -10.04843 -10.04629 -10.04310 -10.04055 -10.03793 -10.03743 -10.03693 -10.03405 -1.06858 -0.98473 -0.92457 -0.87610 -0.86212 -0.86155 -0.81778 -0.81222 -0.78977 -0.74910 -0.73126 -0.68988 -0.68575 -0.67515 -0.63747 -0.62693 -0.61666 -0.59346 -0.58302 -0.56933 -0.55099 -0.54208 -0.53626 -0.52541 -0.51510 -0.50798 -0.50361 -0.50134 -0.49656 -0.49438 -0.48190 -0.47178 -0.46855 -0.46655 -0.46198 -0.45652 -0.44763 -0.44295 -0.43495 -0.43355 -0.43105 -0.36513 -0.36202 -0.20862 -0.17403 -0.16655 -0.15603 -0.09951 -0.09033 -0.08172 -0.07751 -0.07349 -0.06298 -0.05903 -0.04791 -0.03960 -0.02906 -0.02702 -0.02135 -0.01647 -0.00784 0.00008 0.00707 0.01256 0.01615 0.01900 0.02404 0.02557 0.02940 0.03918 0.04423 0.04885 0.05571 0.05862 0.06911 0.07446 0.08332 0.09129 0.10353 0.10859 0.11933 0.12970 0.13333 0.14232 0.15208 0.16160 0.16222 0.16590 0.17577 0.18195 0.18628 0.19125 0.19568 0.20789 0.21111 0.21918 0.22516 0.22871 0.24205 0.24353 0.25752 0.26281 0.27147 0.27763 0.28122 0.29285 0.29995 0.30756 0.31492 0.32948 0.33869 0.34493 0.36033 0.36370 0.38359 0.39128 0.40441 0.43101 0.44031 0.46880 0.47981 0.48702 0.49417 0.50187 0.52213 0.52964 0.55809 0.57735 0.58212 0.61514 0.64619 0.67102 0.68940 0.71738 0.74013 0.75894 0.79084 0.79254 0.79433 0.81164 0.82821 0.85215 0.86834 0.87316 0.89639 0.90966 0.91482 0.92935 0.94067 0.96638 0.98066 0.98706 0.99606 1.01036 1.01851 1.03365 1.06445 1.07299 1.07655 1.11063 1.13282 1.14194 1.15904 1.20346 1.23445 1.24579 1.26259 1.30592 1.38339 1.46474 22.19253 22.32541 22.38330 22.40591 22.42080 22.43266 22.44544 22.47571 22.48678 22.49679 22.51155 22.53937 22.55237 22.64354 31.31462 31.36200 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 N 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 H H -0.130870 0.066839 -0.183610 -0.321005 -0.301816 -0.320613 0.446765 -0.693135 -0.704184 -0.705563 -0.234546 -0.408809 -0.342757 -0.222692 -0.233951 -0.213317 0.308217 0.286423 0.254103 0.285011 0.248205 0.294908 0.267549 0.263892 0.248502 0.253557 0.269638 0.245170 0.239732 0.273583 0.240214 0.249980 0.244662 0.250361 0.257871 0.258202 0.263482 1.00000 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 N N C C C C C C C C C C C C C C -0.130870 0.066839 0.124607 0.219521 0.231401 0.241843 0.446765 0.072817 0.050357 0.058214 -0.234546 -0.164147 -0.092396 0.035179 0.024251 0.050165 1.00000 1.15658107e+00 -1.77606496e+00 7.95237966e-01 1.86833784e+02 9.07405253e+00 1.55851077e+02 -1.03552938e+01 1.02239505e+01 1.24150525e+02 -9.3161 -0.0007 -0.0007 -0.0004 7.7799 13.7958 46.2587 72.2566 77.5914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7769 72.1755 77.5772 98.6779 114.2105 127.9983 141.4062 149.2848 190.6635 217.8467 239.1364 245.7370 252.0405 277.5177 328.1479 336.0324 344.4301 361.4920 375.1799 405.0840 422.6382 441.0934 481.4111 510.0372 571.9916 613.6263 632.4620 694.1780 708.9343 715.7644 772.2332 781.0852 807.1298 822.2841 835.0888 859.2782 876.1776 893.0522 942.9430 989.1708 990.1524 995.5856 1012.5350 1016.9263 1021.3850 1030.3870 1032.7846 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