Gaussian 09 GINC-KIMIK2069 CBGUSER 000219507 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,4,5,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,13.1/rA:37O1CCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-346.inp" -scrdir="/scratch/" chk=000219507.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219507 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 3 4 6 7 8 9 10 5 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 1.2162 1.586 1.5543 1.5334 1.5417 1.542 1.5432 1.539 1.5574 1.5329 1.5356 1.542 1.0993 1.1014 1.0959 1.0951 1.0994 1.0945 1.0958 1.0956 1.0934 1.0957 1.0948 1.0936 1.1016 1.0937 1.0935 1.0977 1.0962 1.0964 1.1001 1.0958 1.0961 1.0926 1.0965 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 8 8 9 1 1 2 4 4 4 11 11 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 6 7 6 7 7 8 9 10 9 10 10 2 5 5 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.1105 110.0377 111.2024 113.702 104.8264 107.8707 109.3961 110.5883 111.6105 108.8296 108.6157 107.7312 118.0837 117.0229 124.8242 111.3312 108.8452 107.7533 111.9013 108.3012 108.5848 111.9163 111.6598 111.3875 107.5249 107.6092 106.4658 111.2085 111.3699 111.6047 107.4934 107.6798 107.2712 111.5264 110.9253 112.029 106.6895 108.2652 107.1519 110.7568 111.475 112.2785 107.1802 106.9301 107.9693 111.717 111.3606 112.0648 107.1381 106.8676 107.4086 112.7353 111.3618 110.7318 107.5851 107.07 107.0826 112.2227 110.8988 111.3796 107.2276 107.6729 107.1958 111.6415 111.3528 111.2365 108.2053 108.179 105.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 2 2 2 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 9 10 8 9 10 8 9 10 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 13 11 12 13 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 53.9629 173.8158 -66.268 -71.4318 48.4211 168.3373 169.1066 -71.0405 48.8757 59.2368 -123.8864 -177.5236 -0.6468 -59.9499 116.9269 56.8958 177.4941 -63.6199 -65.8358 54.7625 173.6485 178.3675 -61.0342 57.8518 53.3798 -66.4931 173.6481 171.1509 51.2781 -68.5807 -67.3657 172.7615 52.9027 -66.0764 175.1506 55.4606 172.9963 54.2234 -65.4667 55.97 -62.803 177.507 172.1344 52.8892 -68.4057 -67.673 173.0819 51.787 49.9158 -69.3294 169.3758 51.4569 171.2162 -68.4411 -69.2311 50.5282 170.871 173.0419 -67.1988 53.1439 -123.2171 112.9751 -4.5976 59.876 -63.9318 178.4955 -61.196 59.8438 178.8761 60.8592 -178.1009 -59.0687 -179.4865 -58.4466 60.5856 64.2298 -175.8717 -56.5753 -59.2385 60.66 179.9564 -178.726 -58.8276 60.4689 178.4817 -60.4538 57.5319 -60.9751 60.0894 178.0752 60.7407 -178.1949 -60.2091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8001 NPrTT= 39126 LenC2= 7754 LenP2D= 26359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.52D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00169 0.00228 0.00233 0.00235 0.00262 0.00294 0.00331 0.00477 0.01144 0.01833 0.02821 0.04049 0.04412 0.04832 0.05044 0.05099 0.05170 0.05176 0.05234 0.05309 0.05316 0.05384 0.05421 0.05478 0.05548 0.05568 0.05589 0.05602 0.05637 0.05679 0.05705 0.05769 0.06111 0.06437 0.06932 0.08173 0.14156 0.14587 0.14806 0.15045 0.15283 0.15754 0.15833 0.15935 0.15946 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16028 0.16037 0.16069 0.16107 0.16142 0.16198 0.16292 0.16415 0.16767 0.17658 0.20759 0.25382 0.26264 0.27217 0.28291 0.28412 0.28612 0.28746 0.29044 0.29121 0.29669 0.31683 0.33237 0.33323 0.33597 0.33721 0.33782 0.33959 0.34009 0.34078 0.34087 0.34148 0.34168 0.34174 0.34181 0.34201 0.34245 0.34272 0.34307 0.34331 0.34385 0.34438 0.34464 0.34633 0.34712 0.35266 0.36947 0.46840 0.86419 RFO step: Lambda=-1.36447035D-07. 1 2 0.00065961 0.00000030 0.00000045 0.00000036 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 2.39277 3.05991 2.97302 2.93374 2.95346 2.93972 2.94060 2.93817 2.97329 2.93356 2.95934 2.93969 2.08190 2.08637 2.08645 2.08797 2.07913 2.09135 2.08988 2.09032 2.08908 2.09082 2.08881 2.08614 2.08183 2.09183 2.08731 2.07884 2.08556 2.09104 2.08814 2.09038 2.08710 2.08929 2.09008 2.08046 1.89166 1.92398 1.93120 2.01099 1.84274 1.86141 1.92846 1.92754 1.95962 1.88409 1.88634 1.87523 2.03397 2.02701 2.21872 2.05676 1.83576 1.88634 1.91005 1.88082 1.88839 1.97908 1.94359 1.90605 1.89036 1.87608 1.86403 1.92875 1.94335 1.92157 1.90659 1.87639 1.88543 1.94640 1.91415 1.95588 1.87498 1.89485 1.87443 1.90215 1.95528 1.96365 1.87295 1.87497 1.89102 1.95339 1.90372 1.94658 1.89661 1.88582 1.87550 1.97595 1.95173 1.88912 1.89678 1.87204 1.87384 1.96153 1.90464 1.93082 1.88155 1.89224 1.89120 1.91007 1.93665 1.94041 1.88779 1.90721 1.88064 0.89454 2.97790 -1.21276 -1.32112 0.76224 2.85476 2.90732 -1.29251 0.80001 1.21083 -2.02447 -2.90785 0.14004 -0.85888 2.18901 0.83778 2.97511 -1.25374 -1.30964 0.82769 2.88203 2.93512 -1.21073 0.84360 0.94308 -1.17916 3.01331 2.98623 0.86399 -1.22672 -1.14961 3.01133 0.92062 -1.11477 3.09366 1.01362 3.05898 0.98422 -1.09582 1.03568 -1.03908 -3.11912 3.04693 0.97698 -1.15861 -1.12624 3.08699 0.95140 0.90431 -1.16564 2.98195 0.94736 3.04664 -1.16773 -1.18407 0.91522 2.98403 3.07005 -1.11385 0.95496 -2.61176 1.53815 -0.47599 0.62322 -1.51007 2.75898 -1.24816 0.90155 2.96214 0.84678 2.99649 -1.22610 2.89646 -1.23701 0.82358 1.11485 -3.08213 -1.00297 -1.11069 0.97551 3.05467 3.12757 -1.06941 1.00975 2.98879 -1.21244 0.88032 -1.05422 1.02773 3.12049 1.00943 3.09139 -1.09904 0.00018 -0.00008 -0.00006 0.00003 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00005 0.00008 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 0.00003 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00009 0.00005 -0.00005 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00014 -0.00001 -0.00013 0.00015 -0.00020 0.00003 -0.00002 0.00008 -0.00005 0.00003 0.00000 -0.00003 -0.00016 0.00026 -0.00012 -0.00046 0.00049 0.00014 0.00017 -0.00009 -0.00023 -0.00008 0.00020 -0.00008 -0.00007 0.00005 -0.00001 0.00003 -0.00008 -0.00002 -0.00004 0.00002 0.00010 -0.00011 -0.00002 0.00008 0.00002 0.00001 0.00003 -0.00005 -0.00007 0.00013 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00004 0.00001 0.00002 -0.00004 -0.00015 0.00006 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-0.00130 -0.00122 0.00001 -0.00003 -0.00003 0.00013 0.00009 0.00009 0.00014 0.00010 0.00011 -0.00004 -0.00002 -0.00006 -0.00009 -0.00007 -0.00011 -0.00028 -0.00026 -0.00030 -0.00010 -0.00011 -0.00013 -0.00001 -0.00002 -0.00005 0.00017 0.00016 0.00013 -0.00007 0.00001 0.00008 0.00002 0.00010 0.00016 -0.00022 -0.00014 -0.00007 -0.00166 -0.00155 -0.00139 -0.00183 -0.00172 -0.00156 0.00039 0.00045 0.00038 0.00024 0.00031 0.00024 0.00017 0.00024 0.00017 0.00001 0.00006 0.00007 -0.00023 -0.00018 -0.00017 -0.00019 -0.00014 -0.00013 -0.00043 -0.00038 -0.00041 0.00003 0.00008 0.00005 -0.00012 -0.00007 -0.00010 0.00022 -0.00032 -0.00020 0.00012 0.00017 0.00003 -0.00010 0.00004 -0.00012 0.00001 -0.00002 0.00008 0.00008 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00006 -0.00004 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00016 -0.00003 -0.00028 0.00005 0.00009 -0.00002 -0.00001 0.00004 -0.00028 0.00017 0.00006 0.00004 -0.00008 0.00019 -0.00012 -0.00007 0.00026 0.00007 0.00002 -0.00006 -0.00024 -0.00015 0.00008 -0.00009 -0.00005 0.00012 0.00011 -0.00010 -0.00015 -0.00016 0.00010 0.00013 0.00020 -0.00013 0.00000 0.00013 0.00001 -0.00003 0.00002 -0.00016 -0.00009 0.00015 0.00007 0.00002 0.00001 0.00000 0.00004 -0.00009 0.00009 -0.00009 0.00006 -0.00005 -0.00016 -0.00009 0.00004 0.00022 0.00006 0.00013 -0.00001 -0.00012 0.00003 0.00004 -0.00006 -0.00016 0.00001 -0.00001 0.00020 0.00006 -0.00009 -0.00045 -0.00022 -0.00033 -0.00060 -0.00037 -0.00048 -0.00039 -0.00016 -0.00027 0.00024 0.00007 0.00036 0.00019 0.00043 0.00026 -0.00121 -0.00133 -0.00120 -0.00144 -0.00156 -0.00143 -0.00157 -0.00169 -0.00156 0.00023 0.00028 0.00023 0.00034 0.00038 0.00034 0.00044 0.00048 0.00043 -0.00052 -0.00045 -0.00056 -0.00067 -0.00060 -0.00071 -0.00084 -0.00076 -0.00087 -0.00023 -0.00016 -0.00021 -0.00011 -0.00004 -0.00009 0.00007 0.00014 0.00008 0.00021 0.00035 0.00039 0.00036 0.00049 0.00054 0.00011 0.00025 0.00029 -0.00026 -0.00045 -0.00033 -0.00008 -0.00027 -0.00015 0.00053 0.00043 0.00035 0.00085 0.00074 0.00066 0.00054 0.00043 0.00036 -0.00007 0.00003 -0.00012 -0.00017 -0.00006 -0.00022 0.00002 0.00013 -0.00003 0.00108 0.00124 0.00112 0.00100 0.00116 0.00104 0.00087 0.00103 0.00091 2.39299 3.05959 2.97282 2.93386 2.95364 2.93975 2.94050 2.93821 2.97317 2.93358 2.95932 2.93977 2.08198 2.08636 2.08640 2.08797 2.07915 2.09133 2.08992 2.09032 2.08908 2.09081 2.08883 2.08614 2.08186 2.09183 2.08733 2.07883 2.08562 2.09100 2.08813 2.09040 2.08713 2.08926 2.09009 2.08047 1.89182 1.92395 1.93092 2.01104 1.84283 1.86139 1.92846 1.92758 1.95933 1.88426 1.88640 1.87527 2.03389 2.02720 2.21860 2.05669 1.83602 1.88641 1.91007 1.88077 1.88815 1.97893 1.94367 1.90596 1.89031 1.87620 1.86414 1.92865 1.94320 1.92141 1.90669 1.87652 1.88563 1.94627 1.91415 1.95601 1.87499 1.89482 1.87445 1.90200 1.95519 1.96381 1.87302 1.87499 1.89102 1.95339 1.90377 1.94650 1.89670 1.88572 1.87556 1.97591 1.95156 1.88903 1.89682 1.87226 1.87390 1.96166 1.90463 1.93070 1.88158 1.89228 1.89114 1.90991 1.93666 1.94040 1.88799 1.90727 1.88055 0.89409 2.97768 -1.21309 -1.32172 0.76187 2.85428 2.90693 -1.29267 0.79974 1.21106 -2.02440 -2.90749 0.14024 -0.85845 2.18927 0.83657 2.97378 -1.25494 -1.31108 0.82614 2.88060 2.93355 -1.21242 0.84204 0.94332 -1.17889 3.01354 2.98657 0.86437 -1.22639 -1.14917 3.01181 0.92105 -1.11529 3.09321 1.01306 3.05830 0.98362 -1.09653 1.03485 -1.03984 -3.11999 3.04670 0.97682 -1.15883 -1.12635 3.08696 0.95131 0.90437 -1.16551 2.98204 0.94757 3.04699 -1.16734 -1.18371 0.91571 2.98457 3.07016 -1.11360 0.95526 -2.61202 1.53770 -0.47632 0.62313 -1.51034 2.75883 -1.24763 0.90198 2.96249 0.84762 2.99723 -1.22544 2.89700 -1.23658 0.82393 1.11478 -3.08210 -1.00310 -1.11086 0.97545 3.05445 3.12759 -1.06928 1.00972 2.98987 -1.21120 0.88144 -1.05322 1.02889 3.12153 1.01030 3.09241 -1.09813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000020 0.002498 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.272424e-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 2 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 3 4 6 7 8 9 10 5 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 1.2662 1.6192 1.5733 1.5525 1.5629 1.5556 1.5561 1.5548 1.5734 1.5524 1.566 1.5556 1.1017 1.1041 1.1041 1.1049 1.1002 1.1067 1.1059 1.1061 1.1055 1.1064 1.1053 1.1039 1.1017 1.1069 1.1046 1.1001 1.1036 1.1065 1.105 1.1062 1.1044 1.1056 1.106 1.1009 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 2 8 8 9 1 1 2 4 4 4 11 11 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 6 7 6 7 7 8 9 10 9 10 10 2 5 5 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.3841 110.2362 110.6494 115.2213 105.5812 106.6507 110.4928 110.4398 112.2777 107.9505 108.0794 107.4428 116.5378 116.1389 127.1234 117.8437 105.1815 108.0792 109.4377 107.7633 108.197 113.3929 111.3597 109.2084 108.3097 107.4915 106.8009 110.5095 111.3458 110.0981 109.2397 107.5093 108.0272 111.5205 109.6729 112.0634 107.4285 108.5669 107.3968 108.9854 112.0291 112.509 107.312 107.4279 108.3473 111.9213 109.0752 111.531 108.6678 108.0493 107.4583 113.2138 111.8256 108.2387 108.6773 107.2599 107.3629 112.3874 109.1281 110.6279 107.8048 108.4173 108.3576 109.4389 110.962 111.1772 108.1624 109.2753 107.7525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 2 2 2 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 9 10 8 9 10 8 9 10 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 13 11 12 13 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 51.2534 170.621 -69.4862 -75.6947 43.673 163.5658 166.577 -74.0553 45.8374 69.3752 -115.9936 -166.6074 8.0237 -49.2102 125.421 48.0011 170.4612 -71.8339 -75.0368 47.4234 165.1282 168.1699 -69.3699 48.335 54.0346 -67.5612 172.6499 171.0985 49.5028 -70.2861 -65.8679 172.5364 52.7475 -63.8716 177.2536 58.0759 175.2665 56.3917 -62.786 59.3402 -59.5346 -178.7123 174.5761 55.9767 -66.3836 -64.5289 176.8717 54.5114 51.813 -66.7864 170.8533 54.2795 174.5598 -66.9059 -67.842 52.4383 170.9725 175.9009 -63.8188 54.7154 -149.6425 88.1293 -27.2725 35.7078 -86.5204 158.0778 -71.5145 51.6551 169.7183 48.5167 171.6863 -70.2505 165.9548 -70.8756 47.1876 63.8763 -176.5931 -57.4662 -63.6379 55.8927 175.0196 179.1967 -61.2727 57.8542 171.2452 -69.4677 50.4386 -60.4025 58.8846 178.7909 57.8362 177.1233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,4,5,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,13.1/rA:37O1CCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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3.476270 1.100226 4.252223 3.767413 2.716604 5.178535 4.336102 4.959290 4.382035 3.791985 3.681126 1.797908 0.000000 3.204886 2.203670 3.580634 2.812658 3.818754 2.669018 1.106694 4.797475 4.154154 4.055849 4.692562 3.557488 5.048073 3.747005 2.546088 2.809845 1.783638 1.785747 0.000000 2.988627 2.894203 2.214779 2.614910 3.212213 3.738723 4.236053 1.105918 3.499078 2.768491 3.320623 4.703139 3.473397 3.463960 4.453491 4.505371 4.798039 4.330319 4.982723 0.000000 4.391712 3.572957 2.191380 3.988328 4.782895 4.184255 4.790382 1.106150 2.714025 2.742090 4.624591 6.185224 5.240376 3.783690 5.158615 4.589032 4.966176 4.984808 5.709484 1.783094 0.000000 4.125913 2.854302 2.221279 3.260460 3.657564 2.927794 4.354121 1.105491 2.803342 3.504475 3.115072 4.980636 4.441689 2.241729 3.781344 3.540564 4.660775 4.853361 5.019786 1.795475 1.782388 0.000000 5.191636 3.565854 2.183072 4.764002 5.940883 3.976611 4.162664 2.773322 1.106412 2.655257 5.924809 6.969207 6.825464 3.946552 5.070540 3.743269 3.756745 4.514202 5.153892 3.764333 2.508806 3.197423 0.000000 4.815027 2.836265 2.221153 4.326600 5.600769 3.122688 2.899186 3.503058 1.105349 2.826612 5.782213 6.268478 6.734132 3.536418 4.089383 2.575881 2.193123 3.456034 3.777330 4.387085 3.758950 3.812491 1.781515 0.000000 5.104579 2.928368 2.226071 4.288486 5.181999 2.639707 3.763798 2.742323 1.103939 3.493461 4.889568 6.047864 6.345852 2.457534 3.710502 2.310073 3.418787 4.499349 4.497845 3.797191 2.999492 2.573913 1.781704 1.791279 0.000000 2.280835 2.856158 2.215862 2.823215 4.231018 4.349018 3.189160 2.843994 3.491746 1.101658 5.096939 5.248110 4.507949 4.715729 5.037571 4.799204 3.674841 2.663168 4.138032 2.647511 3.201734 3.862932 3.708105 3.820155 4.385421 0.000000 3.941207 3.586583 2.183511 4.111320 5.458729 4.770982 4.043873 2.674314 2.758014 1.106947 5.931837 6.602132 5.873012 4.931278 5.711403 4.955998 4.082881 3.796173 5.131605 2.996055 2.429635 3.708924 2.441153 3.226369 3.729641 1.794336 0.000000 3.462933 2.952753 2.213156 3.708558 5.260305 4.240499 2.713569 3.494562 2.717711 1.104556 5.999470 6.035752 5.917882 4.786965 5.037141 4.264296 2.640658 2.325094 3.792044 3.825447 3.720297 4.381459 2.911329 2.584928 3.786024 1.785424 1.782978 0.000000 4.287920 3.296763 4.233308 3.077142 2.228514 2.565906 4.524257 3.938763 4.964553 5.546864 1.100072 2.740562 3.489592 2.133949 2.270047 3.543822 5.168432 5.241452 4.439189 3.929205 4.946576 3.265864 5.843187 5.504410 4.538886 5.551753 6.249001 6.154051 0.000000 3.912971 3.415614 3.751494 2.914354 2.213999 3.303548 4.904537 2.875014 4.727019 4.900516 1.103633 3.520516 2.861849 2.671484 3.516525 4.316107 5.584898 5.381723 5.167234 2.592394 3.762553 2.287564 5.352468 5.530614 4.459530 4.801978 5.384675 5.758910 1.790462 0.000000 4.511261 4.424347 5.211310 3.585101 2.170142 4.153956 5.671051 4.573160 6.233206 6.283253 1.106532 2.844651 2.610652 3.729934 3.867537 5.209970 6.491438 6.139831 5.603022 4.148676 5.512160 4.035198 6.982326 6.886605 5.939165 6.016155 6.914109 7.039834 1.776771 1.780812 0.000000 3.623018 3.279900 4.821652 2.781766 2.234180 3.046095 3.636201 5.217816 5.718454 5.720437 2.850610 1.104996 3.515883 3.567841 2.163712 3.859216 4.498561 4.188243 3.003314 5.060213 6.321894 5.011665 6.744725 5.835811 5.645806 5.511126 6.713251 5.981740 2.605051 3.826631 3.310636 0.000000 4.102541 4.504706 5.841676 3.470516 2.193474 4.437157 5.101669 5.843121 6.954323 6.648612 2.738234 1.106182 2.760487 4.647846 3.693194 5.402497 6.070381 5.440657 4.605329 5.392618 6.923190 5.609440 7.884536 7.257620 6.874609 6.220129 7.557212 7.099766 2.957269 3.794993 2.591777 1.786664 0.000000 2.913720 3.818208 5.213142 2.699886 2.211531 4.254002 3.986018 5.575787 6.424021 5.684283 3.512211 1.104448 2.754061 4.805225 3.654661 5.121801 5.042227 4.063801 3.476301 5.109192 6.639535 5.659704 7.340336 6.558600 6.611569 5.149527 6.687586 5.961080 3.797877 4.384999 3.809843 1.792195 1.792484 0.000000 3.758570 4.933634 5.722478 3.496223 2.187937 5.339789 5.877445 5.224723 7.102056 6.268299 2.737961 2.733041 1.105606 5.272089 5.064149 6.434889 6.904715 5.933332 5.816102 4.393178 6.128515 5.174685 7.780537 7.674667 7.162290 5.612633 6.944232 7.000959 3.686884 3.238416 2.371494 3.766114 2.500797 3.051116 0.000000 2.975545 4.219448 4.541837 2.858626 2.207776 4.932904 5.337756 3.835773 5.991410 4.928596 2.748517 3.507764 1.106025 4.780880 5.038767 5.988739 6.283087 5.290621 5.617233 2.847321 4.599582 4.012290 6.489857 6.687714 6.180899 4.260466 5.435034 5.807236 3.818987 2.655008 2.896662 4.394557 3.765872 3.792851 1.791087 0.000000 2.377259 4.273845 5.003525 2.701215 2.206664 5.156660 4.921929 4.829629 6.509209 5.156062 3.487707 2.800747 1.100929 5.365545 5.030042 6.168002 5.993862 4.685902 4.978588 3.940739 5.702142 5.142531 7.142069 6.955124 6.838325 4.321231 5.894585 5.778920 4.373818 3.855729 3.657458 3.819254 3.160623 2.571084 1.799450 1.782660 0.000000 1.1656780 0.5592045 0.5540556 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= 176 176 176 176 176 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 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= 8001 NPrTT= 39126 LenC2= 7732 LenP2D= 26145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.52D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.665396142503 -545.833713430304 -0.168317287802 -546.050467830264 -0.216754399960 -545.509917275156 0.540550555108 -546.051449747094 -0.541532471938 -546.112998609547 -0.061548862453 -546.113143652561 -0.000145043014 -546.113197268804 -0.000053616243 -546.113198532977 -0.000001264173 -546.113152707220 0.000045825757 -546.113153434707 -0.000000727487 -546.113153432034 0.000000002673 -546.113153456300 -0.000000024266 -546.113153457122 -0.000000000822 -546.113153457143 -0.000000000021 -546.113153457168 -0.000000000025 -546.113153457 16 5.438885577228e+02 -3.151184368312e+03 1.120008259226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 402653184 MDV= 275631027 LenX= 275631027 LenY= 275598902 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.02943692e-02 -8.39795194e-01 -4.07817317e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003692775 0.061249326 0.034940908 0.003290501 -0.005784053 0.000217427 -0.003704883 0.004642973 -0.001373947 0.008993067 -0.048162293 -0.027967796 0.000777979 0.004219176 -0.001219125 -0.000863494 -0.008783214 -0.003559454 -0.003500088 0.005042486 0.008364333 -0.001597179 0.002292505 -0.001437048 0.000463083 -0.001611623 -0.001032451 0.004515364 0.009153508 0.003805057 -0.000585981 -0.005319266 -0.008796820 0.001646170 -0.009567033 0.003018374 -0.001478992 0.004294641 0.004381324 -0.004622052 -0.004534825 0.000374800 -0.006210678 -0.000944249 -0.001377297 -0.004332822 -0.001806443 0.001932724 -0.004685949 -0.004377004 0.000144654 0.000503137 0.001933549 0.000377065 0.005541159 -0.004923686 0.001707659 0.004375907 0.004448363 0.000527157 -0.006352228 0.002180145 -0.001926063 0.002209390 -0.004844283 -0.004595043 -0.004009613 0.005382201 -0.001700577 -0.002449389 -0.003113128 0.005753356 0.000890959 -0.005238753 -0.004891999 -0.000979372 -0.000750266 -0.000591006 -0.007188925 0.001535191 -0.006125161 -0.004145132 -0.003049082 0.005931245 0.003615489 0.000518087 -0.002245942 -0.001719754 0.004735624 -0.002059242 0.007047161 -0.000842653 -0.000638822 0.006357688 0.000441320 0.001154345 0.006263847 0.000281317 -0.003657985 0.000373745 0.002188604 0.006155714 0.006779828 -0.004621610 -0.004367106 -0.002124674 0.003515571 -0.003098136 0.000599507 0.000218876 0.003874877 0.061249326 0.009428830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.127971809549 -546.128010329805 -0.000038520256 -546.128009971508 0.000000358297 -546.128010501691 -0.000000530184 -546.128010588939 -0.000000087248 -546.128010597002 -0.000000008064 -546.128010597066 -0.000000000063 -546.128010597058 0.000000000007 -546.128010597 8 5.430899057290e+02 -3.120334125845e+03 1.105120425116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 402653184 MDV= 275631027 LenX= 275631027 LenY= 275598902 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= 15931 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 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 1 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13252 0.85913 0.97152 0.87885 1.29829 1.04323 1.03229 0.42363 0.27631 0.30765 1.17444 0.81385 0.72152 0.57770 0.83655 0.84781 0.86034 0.03905 -0.06048 -0.05547 1.17447 0.81399 0.72667 0.50024 0.82977 0.84852 0.84957 0.00434 -0.01790 -0.02271 1.17479 0.81359 0.79261 0.47577 0.88726 0.76957 0.73604 0.01464 0.07829 0.09898 1.17442 0.81393 0.72394 0.54556 0.83819 0.86581 0.85101 0.06981 -0.03412 -0.01148 1.17423 0.81421 0.72038 0.74835 0.92363 0.87550 0.91277 0.23233 0.18427 0.22124 1.17425 0.81421 0.72260 0.73039 0.91197 0.93303 0.85793 0.23623 0.24641 0.14952 1.17426 0.81422 0.72252 0.72249 0.91625 0.90731 0.87812 0.22241 0.21724 0.16356 1.17426 0.81421 0.72325 0.72114 0.87878 0.90668 0.91553 0.17717 0.19581 0.24821 1.17425 0.81424 0.72174 0.72423 0.92341 0.88545 0.89939 0.24523 0.18629 0.17527 1.17424 0.81424 0.72183 0.73380 0.92449 0.91977 0.86506 0.21005 0.22475 0.15825 1.17428 0.81422 0.72473 0.71521 0.89378 0.89568 0.90512 0.21257 0.18785 0.19898 1.17427 0.81424 0.72454 0.70737 0.89162 0.87137 0.93696 0.20343 0.14088 0.24841 0.51561 0.25901 0.51407 0.27821 0.51291 0.25379 0.51241 0.27664 0.51007 0.21878 0.51126 0.27685 0.51255 0.25814 0.51060 0.27775 0.51357 0.28224 0.51043 0.27564 0.51264 0.27372 0.51451 0.25698 0.50777 0.21758 0.51117 0.29472 0.51360 0.26799 0.51610 0.24756 0.51360 0.25236 0.51024 0.27722 0.51309 0.27424 0.50967 0.26775 0.50996 0.25013 0.51148 0.28630 0.51078 0.27958 0.50796 0.23807 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.223433 0.244686 0.293048 0.158446 0.162916 -0.806930 -0.776545 -0.738373 -0.755033 -0.749500 -0.746466 -0.722432 -0.713095 0.225381 0.207723 0.233299 0.210950 0.271154 0.211886 0.229312 0.211657 0.204191 0.213930 0.213644 0.228515 0.274650 0.194111 0.218410 0.236339 0.234049 0.212538 0.212670 0.222580 0.239900 0.202217 0.209634 0.253969 0.00000 -2.53749657e-02 -7.75485938e-01 -6.16602143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0645 -1.9711 -1.5672 2.5190 -80.9290 -86.4772 -86.3752 -1.7225 -1.0245 -3.3624 3.6648 -1.8834 -1.7814 -1.7225 -1.0245 -3.3624 11.5005 13.9487 3.3214 -1.4654 4.9124 0.2478 -0.6234 2.2134 -2.2767 0.2294 -2074.5690 -760.5906 -739.6826 -6.4506 26.2112 4.6529 -0.2641 36.6327 7.7839 -480.1298 -467.6689 -252.4989 -5.0885 13.4531 1.3102 0 -546.1280106 8.793E-9 3.667E-5 2.7246704,-1.4002372,-1.3244332,-1.2806649,-0.7616776,-2.4998558 C01 [X(C12H24O1)] -0.025375 -0.7754859 -0.6166021 @ -0.000039070 0.000122728 0.000130199 0.000037951 0.000139421 -0.000037570 -0.000023252 -0.000068471 0.000007593 -0.000001815 -0.000143287 -0.000144901 -0.000053616 -0.000045501 -0.000005534 -0.000040408 -0.000066477 0.000025333 -0.000037880 -0.000009345 0.000083817 -0.000006095 -0.000026222 -0.000008453 0.000022887 0.000014604 0.000007417 0.000009326 0.000016158 -0.000007449 0.000042927 -0.000040102 -0.000018997 0.000009047 -0.000002007 -0.000029307 0.000067021 0.000002853 -0.000044659 -0.000011962 0.000006968 -0.000002441 0.000013948 0.000001003 0.000004358 0.000010542 0.000023285 0.000030465 0.000005573 0.000022851 -0.000000626 0.000005184 0.000040435 -0.000011440 0.000008622 0.000020991 -0.000015927 0.000008352 0.000002955 0.000000286 0.000000389 -0.000006888 0.000000776 0.000001824 0.000001307 -0.000002051 0.000009122 0.000015512 0.000012015 0.000006258 0.000011645 0.000024118 -0.000019518 0.000002058 0.000017468 0.000016134 0.000012450 0.000006313 0.000007646 0.000007344 0.000000743 0.000021482 0.000011280 0.000016445 -0.000019283 -0.000010839 0.000014769 -0.000019640 0.000000005 -0.000005647 -0.000017774 -0.000008054 0.000009545 -0.000003227 -0.000005351 0.000007173 0.000001037 -0.000010407 -0.000005309 0.000006427 0.000014211 -0.000007583 -0.000012109 -0.000033053 -0.000017532 -0.000009954 -0.000007406 -0.000008825 0.000003900 -0.000006655 -0.000024582 160.12779999999998 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,4,5,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,13.1/rA:37O1CCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219507 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,4,5,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,13.1/rA:37O1CCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21140.inp" -scrdir="/scratch/" chk=000219507-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 000219507 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001149 0.000150 0.062552 0.022718 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.483901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.9958196532 178 408 178 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 160.12779999999998 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,4,5,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,13.1/rA:37O1CCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420422 0.000000 3.072259 1.619236 0.000000 1.266198 1.573256 2.589195 0.000000 2.415406 2.817558 3.850588 1.573396 0.000000 3.767493 1.552467 2.602132 2.639470 3.193318 0.000000 2.805137 1.562904 2.617155 2.497742 3.832590 2.498661 0.000000 3.524572 2.608759 1.555632 2.950399 3.719141 3.238940 3.972323 0.000000 4.544003 2.608299 1.556096 3.964865 5.127748 2.909212 3.233913 2.516650 0.000000 3.013795 2.635945 1.554814 3.179570 4.637464 3.968710 2.982207 2.517670 2.507858 0.000000 3.745301 3.348233 4.136422 2.677134 1.552376 3.115689 4.661601 3.620870 5.144697 5.270889 0.000000 3.149995 3.497173 4.896823 2.493692 1.566017 3.614499 4.011538 5.090661 6.026710 5.647047 2.545642 0.000000 2.706220 4.029428 4.734727 2.532715 1.555614 4.666525 4.973022 4.329559 6.174960 5.183924 2.510638 2.528610 0.000000 4.264126 2.232044 2.788748 3.063001 3.303970 1.101695 3.488657 2.895512 3.016284 4.310109 2.727265 3.997873 4.683281 0.000000 3.969885 2.208542 3.573538 2.827225 2.996448 1.104058 2.825959 4.144551 3.991856 4.821547 2.979943 2.954156 4.550200 1.787989 0.000000 4.554177 2.181072 2.921845 3.559390 4.274246 1.104100 2.615315 3.812179 2.661504 4.213055 4.190747 4.566864 5.740938 1.778754 1.772758 0.000000 3.812801 2.207609 2.807251 3.477866 4.804558 2.785673 1.104906 4.305910 2.865140 3.160426 5.439828 5.004892 5.996858 3.743305 3.275207 2.447290 0.000000 2.424215 2.214719 2.929819 2.649999 4.107752 3.476270 1.100225 4.252223 3.767412 2.716604 5.178535 4.336102 4.959290 4.382035 3.791985 3.681127 1.797907 0.000000 3.204885 2.203669 3.580634 2.812658 3.818753 2.669018 1.106693 4.797475 4.154153 4.055849 4.692562 3.557488 5.048072 3.747005 2.546088 2.809845 1.783639 1.785747 0.000000 2.988628 2.894204 2.214780 2.614910 3.212213 3.738723 4.236053 1.105918 3.499078 2.768490 3.320623 4.703140 3.473398 3.463961 4.453492 4.505372 4.798040 4.330320 4.982724 0.000000 4.391712 3.572957 2.191380 3.988327 4.782895 4.184254 4.790382 1.106150 2.714025 2.742090 4.624590 6.185224 5.240376 3.783690 5.158615 4.589031 4.966176 4.984808 5.709483 1.783094 0.000000 4.125914 2.854303 2.221279 3.260460 3.657564 2.927793 4.354120 1.105490 2.803342 3.504474 3.115072 4.980636 4.441689 2.241729 3.781344 3.540563 4.660774 4.853361 5.019785 1.795475 1.782387 0.000000 5.191636 3.565854 2.183072 4.764001 5.940882 3.976610 4.162665 2.773322 1.106412 2.655257 5.924808 6.969207 6.825464 3.946551 5.070540 3.743268 3.756745 4.514202 5.153892 3.764333 2.508805 3.197422 0.000000 4.815027 2.836265 2.221153 4.326599 5.600768 3.122687 2.899186 3.503058 1.105348 2.826612 5.782212 6.268477 6.734132 3.536418 4.089383 2.575880 2.193123 3.456034 3.777330 4.387085 3.758949 3.812490 1.781514 0.000000 5.104579 2.928368 2.226071 4.288486 5.181998 2.639706 3.763799 2.742323 1.103940 3.493461 4.889567 6.047864 6.345852 2.457534 3.710502 2.310072 3.418787 4.499349 4.497845 3.797192 2.999492 2.573912 1.781704 1.791279 0.000000 2.280835 2.856158 2.215861 2.823214 4.231017 4.349018 3.189160 2.843995 3.491746 1.101659 5.096939 5.248110 4.507949 4.715729 5.037571 4.799204 3.674842 2.663169 4.138032 2.647510 3.201734 3.862931 3.708105 3.820155 4.385421 0.000000 3.941207 3.586583 2.183511 4.111320 5.458728 4.770981 4.043873 2.674315 2.758013 1.106947 5.931836 6.602132 5.873012 4.931278 5.711403 4.955998 4.082880 3.796173 5.131605 2.996055 2.429635 3.708923 2.441153 3.226368 3.729641 1.794337 0.000000 3.462933 2.952753 2.213156 3.708558 5.260304 4.240498 2.713569 3.494562 2.717711 1.104556 5.999470 6.035752 5.917882 4.786966 5.037141 4.264296 2.640658 2.325094 3.792044 3.825448 3.720297 4.381459 2.911330 2.584928 3.786024 1.785425 1.782979 0.000000 4.287920 3.296763 4.233308 3.077141 2.228513 2.565906 4.524257 3.938762 4.964553 5.546863 1.100072 2.740561 3.489592 2.133949 2.270047 3.543822 5.168432 5.241452 4.439188 3.929205 4.946576 3.265864 5.843186 5.504409 4.538886 5.551753 6.249001 6.154051 0.000000 3.912972 3.415615 3.751495 2.914354 2.214000 3.303548 4.904537 2.875014 4.727019 4.900515 1.103633 3.520516 2.861849 2.671484 3.516525 4.316107 5.584898 5.381723 5.167234 2.592395 3.762553 2.287564 5.352467 5.530614 4.459530 4.801978 5.384675 5.758910 1.790462 0.000000 4.511261 4.424347 5.211310 3.585101 2.170142 4.153956 5.671052 4.573160 6.233206 6.283253 1.106533 2.844651 2.610651 3.729935 3.867537 5.209970 6.491439 6.139831 5.603022 4.148676 5.512160 4.035199 6.982325 6.886605 5.939166 6.016154 6.914110 7.039834 1.776771 1.780813 0.000000 3.623018 3.279900 4.821653 2.781766 2.234180 3.046095 3.636201 5.217816 5.718454 5.720437 2.850611 1.104996 3.515882 3.567841 2.163712 3.859216 4.498562 4.188244 3.003314 5.060214 6.321894 5.011665 6.744724 5.835811 5.645806 5.511126 6.713251 5.981740 2.605050 3.826631 3.310636 0.000000 4.102541 4.504706 5.841676 3.470517 2.193475 4.437158 5.101669 5.843121 6.954323 6.648612 2.738234 1.106183 2.760486 4.647846 3.693194 5.402498 6.070382 5.440658 4.605329 5.392619 6.923190 5.609441 7.884536 7.257620 6.874609 6.220129 7.557212 7.099766 2.957269 3.794994 2.591777 1.786664 0.000000 2.913720 3.818207 5.213142 2.699886 2.211532 4.254002 3.986017 5.575787 6.424020 5.684283 3.512211 1.104448 2.754061 4.805225 3.654660 5.121801 5.042228 4.063801 3.476300 5.109193 6.639535 5.659704 7.340335 6.558599 6.611569 5.149526 6.687586 5.961079 3.797876 4.385000 3.809843 1.792195 1.792484 0.000000 3.758570 4.933634 5.722478 3.496223 2.187938 5.339789 5.877444 5.224722 7.102055 6.268298 2.737961 2.733041 1.105605 5.272090 5.064149 6.434889 6.904715 5.933332 5.816102 4.393178 6.128515 5.174685 7.780537 7.674666 7.162290 5.612632 6.944231 7.000959 3.686884 3.238416 2.371494 3.766114 2.500797 3.051117 0.000000 2.975546 4.219449 4.541837 2.858626 2.207776 4.932904 5.337756 3.835774 5.991410 4.928596 2.748518 3.507764 1.106025 4.780881 5.038767 5.988740 6.283088 5.290621 5.617233 2.847321 4.599583 4.012291 6.489857 6.687714 6.180900 4.260466 5.435034 5.807236 3.818987 2.655009 2.896663 4.394557 3.765872 3.792851 1.791087 0.000000 2.377259 4.273845 5.003525 2.701215 2.206664 5.156660 4.921928 4.829629 6.509208 5.156062 3.487708 2.800747 1.100930 5.365545 5.030041 6.168002 5.993862 4.685902 4.978588 3.940739 5.702142 5.142531 7.142068 6.955124 6.838325 4.321231 5.894585 5.778920 4.373818 3.855730 3.657458 3.819254 3.160623 2.571084 1.799450 1.782660 0.000000 C12H24O 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 0 160.12779999999998 AuxInfo=1/0/N:11,12,13,8,9,10,6,7,4,5,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,13.1/rA:37O1CCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1656781 0.5592045 0.5540557 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= 8001 NPrTT= 39126 LenC2= 7732 LenP2D= 26145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.52D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.688743386177 -545.850286004739 -0.161542618562 -546.017186913481 -0.166900908742 -544.981589073413 1.035597840068 -546.002207276320 -1.020618202908 -546.127665966470 -0.125458690150 -546.127638211249 0.000027755221 -546.127772882061 -0.000134670812 -546.127776611167 -0.000003729107 -546.127981685348 -0.000205074180 -546.127982491465 -0.000000806117 -546.127982417832 0.000000073633 -546.127982519062 -0.000000101230 -546.127982530160 -0.000000011099 -546.127982530652 -0.000000000492 -546.127982530652 0.000000000000 -546.127982530670 -0.000000000018 -546.127982531 17 5.430900986644e+02 -3.120334416112e+03 1.105120515264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 939524096 MDV= 812501635 LenX= 812501635 LenY= 812469510 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= 15931 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784561. 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= 15931 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= 6.55D-15 1.00D-09 XBig12= 1.27D+02 2.17D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 2.02D+01 9.60D-01. 111 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.45D-02 8.83D-03. 111 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 3.69D-06 1.39D-04. 42 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 2.07D-10 1.31D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 1.17D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.114 0.430 123.655 1.060 0.890 122.361 216.998 1.298 208.681 1.500 12.937 214.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2351.600S 2017-11-28T00:49:26.000+01:00 -18.74555 -9.97965 -9.92294 -9.92133 -9.91714 -9.89040 -9.88470 -9.88421 -9.88026 -9.87963 -9.87834 -9.87499 -9.86630 -0.94416 -0.75289 -0.73496 -0.68834 -0.62414 -0.61830 -0.61474 -0.60943 -0.59611 -0.57026 -0.52945 -0.47920 -0.43611 -0.42379 -0.41194 -0.39550 -0.39297 -0.38862 -0.37871 -0.37230 -0.36336 -0.35021 -0.34457 -0.33657 -0.33394 -0.32728 -0.32413 -0.31800 -0.31558 -0.31530 -0.30958 -0.30010 -0.29484 -0.28591 -0.28202 -0.27373 -0.26441 -0.26203 -0.18641 -0.06286 0.05877 0.08836 0.09273 0.09730 0.10273 0.10587 0.11214 0.11412 0.12122 0.12548 0.13281 0.13604 0.13813 0.14812 0.14875 0.15475 0.15711 0.16320 0.17506 0.17681 0.17945 0.18165 0.18299 0.19635 0.20328 0.20597 0.21276 0.22000 0.22601 0.23150 0.23556 0.24420 0.25707 0.26742 0.27711 0.28144 0.28572 0.29429 0.29448 0.30544 0.31443 0.31508 0.32270 0.33942 0.35234 0.35508 0.36179 0.37540 0.38296 0.38841 0.39305 0.39945 0.41215 0.42004 0.42685 0.43319 0.45027 0.45315 0.46144 0.49044 0.50677 0.52437 0.53219 0.55757 0.57878 0.57909 0.59711 0.61985 0.63345 0.66707 0.69912 0.73340 0.78238 0.83157 0.83707 0.88829 0.90504 0.91789 0.94898 0.95760 0.97817 0.99068 1.00178 1.00637 1.03657 1.04899 1.06732 1.07784 1.08943 1.10755 1.12536 1.14216 1.14552 1.15168 1.16613 1.17100 1.18576 1.19123 1.20531 1.21209 1.22133 1.25852 1.26676 1.27198 1.30993 1.32222 1.33324 1.35562 1.39007 1.40663 1.45227 1.78422 22.43996 22.56030 22.59702 22.61361 22.63672 22.64666 22.64965 22.66749 22.68068 22.69408 22.69483 22.72344 41.59173 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.223458 0.245007 0.293273 0.158207 0.163161 -0.806698 -0.776703 -0.738521 -0.755256 -0.749527 -0.746693 -0.722377 -0.713122 0.225323 0.207640 0.233259 0.210970 0.271165 0.211895 0.229325 0.211671 0.204202 0.213970 0.213703 0.228595 0.274616 0.194090 0.218401 0.236371 0.234075 0.212546 0.212666 0.222558 0.239864 0.202216 0.209628 0.253961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.223458 0.245007 0.293273 0.158207 0.163161 -0.140477 -0.082674 -0.093323 -0.098987 -0.062420 -0.063702 -0.047290 -0.047317 0.00000 9.58913757e-03 5.94928889e-01 7.92202083e-01 1.47114194e+02 4.30017760e-01 1.23655051e+02 1.05976501e+00 8.89935092e-01 1.22360694e+02 -15.9382 -10.3376 -0.0005 -0.0004 0.0004 12.4515 33.0037 66.0881 95.2589 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 32.4105 66.0459 95.2439 163.0891 182.1374 201.5474 219.2573 225.0412 236.1423 245.4373 258.1035 267.5156 270.0363 286.6787 305.5094 310.2843 325.8743 351.8341 358.5751 372.9112 378.8367 393.7012 402.5135 413.4739 443.9061 451.4077 526.5827 550.4925 599.7740 677.4941 748.3817 804.0276 828.7253 907.8732 922.3182 923.5354 926.2671 935.1990 940.0109 948.6815 949.8918 969.8181 996.1598 1008.9573 1023.3683 1029.6192 1036.6008 1140.9187 1156.1763 1180.3095 1190.2024 1212.7175 1221.5247 1227.2355 1233.9676 1243.3090 1365.8076 1368.1879 1376.4358 1376.9664 1377.0785 1396.1843 1400.9041 1409.4904 1450.8999 1457.0340 1461.5335 1465.5061 1466.3462 1467.8460 1470.0761 1473.6909 1475.4529 1483.8376 1487.5498 1490.8614 1496.3022 1503.0148 1506.5988 1514.2411 1561.1531 2970.1083 2975.3650 2975.5102 2981.0112 2981.8866 2984.4658 2991.7837 2995.4670 3059.8661 3061.2145 3067.0494 3068.2377 3068.5237 3069.8064 3072.2001 3076.0422 3079.2020 3083.6153 3084.9735 3098.9021 3104.2982 3112.8383 3117.9769 3121.6508 3.6403 2.8574 2.7503 1.6370 1.8947 1.4053 1.3303 1.9911 1.1066 1.1504 1.4600 1.8997 2.0484 1.9569 1.2943 1.3494 2.1791 1.8495 2.3105 1.8029 2.3285 1.5628 2.4140 3.2863 2.6158 2.2535 2.8122 3.3114 3.7981 3.3266 4.7731 2.9062 2.4500 2.2949 1.8045 1.7216 1.6474 1.5441 1.4583 1.2110 1.2472 2.0989 1.3050 1.4226 1.3980 1.3625 1.5058 2.2975 2.6391 2.4054 2.6076 2.4397 3.1004 2.9569 3.2977 3.3610 1.1911 1.1804 1.1881 1.2009 1.1895 1.2072 1.2001 1.1971 1.0506 1.0503 1.0513 1.0499 1.0514 1.0487 1.0489 1.0540 1.0549 1.0598 1.0516 1.0603 1.0527 1.0547 1.0530 1.0512 8.2328 1.0348 1.0360 1.0343 1.0374 1.0371 1.0373 1.0390 1.0366 1.0996 1.0985 1.0984 1.0993 1.0991 1.0985 1.0981 1.0978 1.0974 1.0986 1.1001 1.0993 1.0986 1.0982 1.0983 1.0969 0.0023 0.0073 0.0147 0.0257 0.0370 0.0336 0.0377 0.0594 0.0364 0.0408 0.0573 0.0801 0.0880 0.0948 0.0712 0.0765 0.1363 0.1349 0.1750 0.1477 0.1969 0.1427 0.2304 0.3310 0.3037 0.2706 0.4594 0.5912 0.8050 0.8996 1.5751 1.1069 0.9914 1.1145 0.9044 0.8652 0.8328 0.7957 0.7592 0.6421 0.6630 1.1631 0.7630 0.8532 0.8626 0.8510 0.9533 1.7620 2.0785 1.9744 2.1764 2.1140 2.7257 2.6238 2.9585 3.0611 1.3091 1.3019 1.3262 1.3416 1.3290 1.3865 1.3877 1.4012 1.3031 1.3137 1.3231 1.3285 1.3319 1.3313 1.3355 1.3486 1.3530 1.3748 1.3711 1.3885 1.3887 1.4037 1.4082 1.4201 11.8220 5.3782 5.4035 5.3956 5.4316 5.4333 5.4435 5.4793 5.4799 6.0660 6.0653 6.0877 6.0971 6.0972 6.0991 6.1064 6.1202 6.1304 6.1546 6.1688 6.2197 6.2376 6.2695 6.2911 6.2979 1.7068 0.6219 0.1127 1.2903 0.5605 0.1272 1.0972 0.4439 0.0678 0.0907 0.0049 0.2314 0.3927 0.3324 0.0849 0.0461 0.7294 0.5108 0.4285 0.5089 0.5817 0.0102 3.5985 4.3434 0.1695 0.5551 1.1221 2.6744 0.4054 0.6477 1.5328 0.9274 3.3859 5.4312 2.2589 2.7410 0.5730 6.1721 3.2197 0.7242 0.9634 120.9746 4.3134 5.6534 1.8520 1.0715 29.7528 8.1767 5.0166 14.0127 9.8465 14.4951 10.5671 10.0093 1.0656 0.6560 14.5368 12.0018 11.3244 34.0773 24.8070 31.1738 40.2000 11.4941 1.9305 1.6399 2.8857 2.8229 3.0383 1.1561 2.7955 12.8685 0.8566 24.0376 12.4284 4.5175 55.8940 16.2134 11.5742 2.7536 60.9636 33.2538 18.5896 26.9932 44.3387 22.5290 30.1554 37.5587 27.9062 5.8749 9.2683 85.0652 8.4984 2.6095 30.4822 60.0032 122.3040 6.1879 36.8145 13.1124 40.4272 16.4028 17.7108 11.8703 22.0161 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.20 -0.13 -0.02 0.03 -0.01 0.03 -0.03 0.01 0.00 0.08 -0.04 -0.03 -0.02 0.02 -0.02 0.02 0.00 -0.09 0.03 0.02 0.09 -0.01 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