Gaussian 09 GINC-KIMIK2079 CBGUSER 000195998 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:19,17,15,13,18,14,9,6,11,16,5,10,12,20,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:38ONNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s2;s3s6;s7;s10;s8s11;s7;s8;s10;s12;s13;s14;s15s17;s1s16s18;s4;s5;s5;s6;s6;s9;s9;s3;s11;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2893.inp" -scrdir="/scratch/" chk=000195998.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 000195998 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 38 4 6 8 5 9 28 5 7 21 22 23 9 24 25 10 13 12 14 26 27 11 15 12 29 30 16 17 31 18 32 19 33 20 34 19 35 20 36 37 1.377 0.9871 1.5065 1.4996 1.4457 1.4867 1.4886 1.0262 1.5626 1.519 1.1255 1.1139 1.1094 1.5451 1.1124 1.1103 1.4061 1.4092 1.425 1.3995 1.1093 1.1145 1.5056 1.4064 1.5032 1.1076 1.1175 1.39 1.3938 1.0898 1.4005 1.0887 1.3937 1.0893 1.4072 1.0878 1.399 1.0881 1.397 1.0841 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 20 4 4 6 5 5 9 2 2 2 5 5 7 3 3 3 4 4 22 2 2 2 9 9 24 4 4 10 2 2 12 3 3 3 6 6 26 7 7 11 10 10 10 12 12 29 8 8 11 7 7 17 8 8 18 10 10 19 12 12 20 13 13 19 14 14 20 15 15 17 1 1 16 1 2 2 2 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 38 6 8 8 9 28 28 5 7 21 7 21 21 4 22 23 22 23 23 9 24 25 24 25 25 10 13 13 12 14 14 6 26 27 26 27 27 11 15 15 12 29 30 29 30 30 11 16 16 17 31 31 18 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 16 18 18 111.9749 110.7568 115.1701 113.8176 110.0463 109.7752 109.7307 106.4791 116.4396 109.3702 107.6525 109.147 107.5827 113.2975 108.3863 108.7809 109.2001 110.3581 106.5808 108.6904 108.0277 113.1339 109.3982 110.3031 107.2073 125.9393 115.36 118.6604 115.2963 124.6437 119.8728 112.996 109.0308 107.8991 110.2782 109.6429 106.7772 121.906 119.7864 118.2644 108.3596 111.8278 109.9124 111.553 109.7755 105.3848 118.3683 120.0486 121.5559 121.244 119.747 119.0089 120.605 120.7337 118.6613 120.8487 119.582 119.5681 118.6186 122.0238 119.3572 119.783 120.0952 120.1219 118.3999 120.2558 121.344 119.6538 120.1741 120.1705 114.8612 122.7042 122.4343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 38 38 6 6 6 8 8 8 4 4 4 8 8 8 4 4 6 6 9 9 9 28 28 28 5 5 5 28 28 28 2 2 2 7 7 7 21 21 21 2 2 5 5 21 21 2 2 2 24 24 24 25 25 25 4 4 13 13 4 4 10 10 2 2 14 14 2 2 12 12 7 7 7 15 15 15 7 7 11 11 10 10 29 29 30 30 8 8 11 11 7 7 31 31 8 8 32 32 10 10 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 16 18 5 7 21 5 7 21 9 24 25 9 24 25 12 14 12 14 4 22 23 4 22 23 6 26 27 6 26 27 3 22 23 3 22 23 3 22 23 10 13 10 13 10 13 3 26 27 3 26 27 3 26 27 11 15 11 15 17 31 17 31 11 16 11 16 18 32 18 32 12 29 30 12 29 30 19 33 19 33 8 16 8 16 8 16 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 1 18 1 18 15 37 15 37 1 16 1 16 -179.3304 0.4635 61.3661 -178.6159 -56.4456 -167.6939 -47.6759 74.4944 -61.2212 -179.8297 61.6578 167.1373 48.5287 -69.9838 78.7336 -106.2666 -151.8114 23.1884 54.7231 -66.6399 177.8506 -66.1462 172.4909 56.9813 -53.0324 -176.0332 68.3548 67.8637 -55.1372 -170.7491 -58.5496 62.3549 179.1965 175.9007 -63.1948 53.6469 59.4095 -179.686 -62.8444 -17.6091 164.7443 101.7775 -75.8692 -140.7121 41.6413 56.4007 178.7063 -63.9959 174.1425 -63.5519 53.7459 -68.1677 54.1379 171.4358 6.5193 -175.9119 -175.9042 1.6645 176.3822 -3.5536 -1.4464 178.6177 -7.9595 173.9047 176.784 -1.3518 -173.1586 6.8486 1.6274 -178.3655 60.0986 -176.5423 -59.8595 -117.5058 5.8533 122.5361 -0.641 179.7558 177.0157 -2.5875 -69.8579 108.2485 166.6176 -15.2761 50.1858 -131.7079 0.1608 179.9374 -177.9143 1.8623 0.171 -179.8506 -179.8927 0.0857 -0.698 179.5157 179.295 -0.4913 -0.6534 179.8049 178.9498 -0.5918 -179.4156 0.7899 0.8017 -178.9928 0.8868 -179.5715 -179.0917 0.45 179.694 -0.5276 -0.5222 179.2563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11216 LenP2D= 36815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.13D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00525 0.00648 0.01072 0.01143 0.01340 0.01412 0.01527 0.01616 0.01764 0.01987 0.02036 0.02053 0.02064 0.02077 0.02084 0.02092 0.02098 0.02111 0.02130 0.02132 0.02136 0.02150 0.02279 0.02333 0.02721 0.03825 0.04192 0.04589 0.05278 0.05427 0.05643 0.06082 0.06202 0.06246 0.07308 0.07685 0.08853 0.08876 0.09255 0.09367 0.09531 0.10076 0.11156 0.12089 0.15516 0.15907 0.15997 0.15998 0.16000 0.16002 0.16010 0.16176 0.16323 0.16644 0.16908 0.19007 0.20841 0.21892 0.22001 0.22123 0.22534 0.22728 0.23515 0.24485 0.24932 0.25099 0.25464 0.27271 0.27766 0.29358 0.30473 0.30995 0.31384 0.31810 0.31945 0.31982 0.32218 0.32261 0.32400 0.32595 0.32693 0.32792 0.32884 0.33140 0.34841 0.34907 0.34989 0.35022 0.35117 0.35162 0.35490 0.36565 0.38549 0.40770 0.41125 0.41876 0.43293 0.43873 0.44159 0.45334 0.45486 0.45766 0.46021 0.46526 0.48179 0.50128 0.51084 RFO step: Lambda=-1.33927581D-07. 1 2 0.00066652 0.00000027 0.00000298 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.66708 1.86905 2.83015 2.79907 2.70667 2.78799 2.79698 1.94653 2.97373 2.88702 2.11952 2.09229 2.08673 2.92632 2.08784 2.11735 2.69225 2.68209 2.70457 2.67956 2.08935 2.09134 2.88334 2.67599 2.87122 2.08569 2.09438 2.65863 2.66590 2.07477 2.67044 2.06888 2.66852 2.07273 2.67200 2.06881 2.66924 2.07035 2.66883 2.07507 2.07048 1.92909 1.94647 2.10664 2.04412 1.95054 1.94970 1.95091 1.88159 2.05894 1.88519 1.90412 1.85580 1.86837 1.98402 1.89865 1.90666 1.88248 1.90595 1.88348 1.91944 1.89341 1.94971 1.91389 1.90369 1.88317 2.17725 2.02978 2.07204 2.06628 2.14090 2.07276 1.97139 1.90562 1.88718 1.92058 1.89193 1.88492 2.10575 2.08057 2.09348 1.91442 1.91882 1.91958 1.93278 1.88836 1.88950 2.05743 2.09542 2.13027 2.12409 2.07565 2.08344 2.11322 2.09424 2.07569 2.12205 2.07279 2.08829 2.10190 2.10779 2.07333 2.08483 2.09651 2.10182 2.08526 2.09317 2.10470 2.08258 2.09804 2.10247 2.03750 2.14820 2.09745 -3.13008 0.02091 1.02550 -3.09292 -0.97321 -2.75275 -0.58798 1.53173 -1.04055 -3.13370 1.07589 2.71281 0.61966 -1.45393 1.18723 -2.04208 -2.62484 0.42903 0.90088 -1.19677 3.03437 -1.29959 2.88594 0.83389 -0.88713 -3.03001 1.20648 1.31268 -0.83020 -2.87689 -0.95871 1.14806 -3.09259 3.06890 -1.10751 0.93502 1.05941 -3.11701 -1.07447 -0.51414 2.72636 1.63936 -1.40332 -2.64245 0.59805 0.95530 3.08983 -1.13558 3.03597 -1.11269 0.94509 -1.18847 0.94606 3.00383 0.20495 -3.02497 -3.03776 0.01550 3.03148 -0.11291 -0.01746 3.12134 -0.06988 3.08316 -3.12725 0.02580 -3.06108 0.08872 -0.00751 -3.14090 1.03164 -3.12225 -1.04325 -2.02098 0.10832 2.18732 0.00065 -3.12972 3.05455 -0.07582 -1.23755 1.89234 2.92470 -0.22859 0.85649 -2.29680 -0.02401 3.13764 3.12953 0.00799 0.00284 3.13753 -3.13594 -0.00126 -0.01266 3.14006 3.12082 -0.00965 -0.01539 3.14092 3.11489 -0.01199 -3.12895 0.00353 -0.00701 3.12547 0.01353 3.14037 -3.12113 0.00571 -3.13653 0.01478 -0.00614 -3.13802 -0.00005 -0.00001 0.00010 0.00008 0.00003 0.00008 0.00003 0.00005 -0.00008 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00001 -0.00033 -0.00037 -0.00042 -0.00025 -0.00030 -0.00016 -0.00042 -0.00046 -0.00032 -0.00041 -0.00046 -0.00031 -0.00075 -0.00023 -0.00048 0.00005 -0.00053 0.00000 -0.00012 -0.00004 -0.00012 -0.00007 0.00002 -0.00006 -0.00002 0.00007 -0.00001 0.00023 -0.00001 -0.00030 -0.00055 -0.00004 -0.00016 0.00046 0.00034 0.00021 0.00013 -0.00006 -0.00015 -0.00023 -0.00001 0.00006 0.00028 0.00017 0.00012 0.00039 0.00042 0.00037 0.00064 0.00030 0.00015 0.00005 -0.00010 -0.00023 -0.00015 -0.00012 -0.00004 -0.00036 -0.00028 0.00011 0.00012 0.00002 0.00004 -0.00010 -0.00012 0.00002 0.00000 0.00007 0.00006 -0.00015 -0.00016 0.00007 -0.00008 0.00022 0.00008 0.00006 0.00002 0.00004 0.00000 -0.00017 -0.00003 -0.00014 0.00000 -0.00014 -0.00010 -0.00014 -0.00010 -0.00023 -0.00003 0.00048 0.00031 0.00017 0.00040 0.00015 0.00016 -0.00050 0.00002 -0.00005 -0.00006 0.00001 -0.00001 -0.00006 0.00001 0.00003 -0.00001 0.00015 -0.00008 -0.00001 -0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00013 0.00002 0.00002 0.00008 -0.00001 -0.00001 0.00003 0.00013 0.00006 0.00005 0.00001 0.00000 0.00006 0.00001 -0.00005 -0.00031 0.00010 -0.00004 -0.00013 -0.00047 -0.00036 0.00002 -0.00016 -0.00022 0.00045 0.00003 -0.00011 -0.00010 -0.00016 -0.00021 0.00018 0.00017 0.00014 -0.00011 0.00001 -0.00017 0.00000 0.00007 0.00020 -0.00007 0.00002 0.00004 -0.00006 0.00003 0.00003 0.00015 -0.00005 -0.00001 0.00006 -0.00019 0.00004 0.00002 -0.00006 0.00002 -0.00018 -0.00005 0.00005 0.00010 -0.00008 0.00016 -0.00008 -0.00007 0.00015 0.00002 -0.00006 0.00004 -0.00003 0.00012 -0.00009 0.00004 -0.00010 0.00005 0.00014 0.00010 -0.00024 -0.00003 0.00002 0.00001 0.00009 -0.00008 -0.00001 0.00000 0.00002 -0.00002 -0.00008 0.00023 -0.00015 0.00028 0.00029 0.00051 0.00101 0.00057 0.00011 0.00061 0.00017 -0.00011 -0.00006 -0.00021 0.00021 0.00027 0.00011 -0.00003 -0.00002 -0.00054 -0.00053 0.00012 0.00007 0.00011 0.00107 0.00102 0.00106 0.00008 -0.00007 -0.00007 -0.00093 -0.00108 -0.00109 -0.00052 -0.00066 -0.00030 -0.00064 -0.00078 -0.00043 -0.00074 -0.00088 -0.00052 -0.00044 -0.00031 -0.00015 -0.00001 0.00005 0.00018 0.00004 0.00012 0.00009 -0.00001 0.00008 0.00004 0.00028 0.00036 0.00033 -0.00025 -0.00045 -0.00039 -0.00059 0.00030 0.00026 0.00043 0.00040 -0.00028 -0.00027 -0.00029 -0.00028 0.00013 0.00030 0.00014 0.00031 0.00065 0.00063 0.00083 0.00085 0.00083 0.00103 0.00034 0.00022 0.00014 0.00002 -0.00009 -0.00010 0.00003 0.00001 -0.00018 -0.00019 0.00019 0.00021 0.00021 0.00022 -0.00002 0.00003 0.00002 0.00007 0.00008 0.00020 -0.00009 0.00004 0.00008 0.00000 0.00021 0.00012 0.00004 0.00003 0.00003 0.00002 -0.00024 -0.00016 -0.00029 -0.00020 -0.00018 -0.00016 -0.00031 -0.00029 2.66685 1.86902 2.83062 2.79938 2.70684 2.78839 2.79713 1.94669 2.97322 2.88704 2.11947 2.09223 2.08673 2.92631 2.08778 2.11735 2.69228 2.68208 2.70471 2.67948 2.08934 2.09131 2.88332 2.67602 2.87120 2.08569 2.09432 2.65850 2.66592 2.07480 2.67052 2.06887 2.66850 2.07276 2.67213 2.06888 2.66929 2.07036 2.66882 2.07513 2.07050 1.92904 1.94616 2.10674 2.04408 1.95042 1.94922 1.95055 1.88161 2.05879 1.88497 1.90457 1.85582 1.86825 1.98392 1.89849 1.90646 1.88266 1.90611 1.88362 1.91933 1.89343 1.94953 1.91390 1.90377 1.88337 2.17718 2.02980 2.07208 2.06622 2.14093 2.07279 1.97154 1.90557 1.88717 1.92064 1.89174 1.88495 2.10578 2.08051 2.09350 1.91423 1.91877 1.91963 1.93288 1.88829 1.88967 2.05735 2.09535 2.13042 2.12410 2.07560 2.08348 2.11319 2.09436 2.07560 2.12209 2.07269 2.08835 2.10204 2.10788 2.07309 2.08480 2.09652 2.10184 2.08535 2.09309 2.10469 2.08258 2.09806 2.10245 2.03742 2.14843 2.09730 -3.12980 0.02121 1.02600 -3.09190 -0.97264 -2.75264 -0.58736 1.53190 -1.04066 -3.13376 1.07568 2.71303 0.61993 -1.45381 1.18719 -2.04210 -2.62539 0.42851 0.90100 -1.19670 3.03448 -1.29852 2.88696 0.83495 -0.88705 -3.03007 1.20641 1.31175 -0.83127 -2.87798 -0.95923 1.14740 -3.09289 3.06826 -1.10830 0.93460 1.05867 -3.11789 -1.07499 -0.51459 2.72606 1.63921 -1.40333 -2.64241 0.59823 0.95534 3.08995 -1.13549 3.03597 -1.11261 0.94513 -1.18819 0.94642 3.00416 0.20470 -3.02541 -3.03815 0.01492 3.03178 -0.11264 -0.01702 3.12174 -0.07016 3.08290 -3.12754 0.02552 -3.06094 0.08902 -0.00737 -3.14059 1.03229 -3.12162 -1.04242 -2.02012 0.10915 2.18835 0.00099 -3.12951 3.05469 -0.07580 -1.23764 1.89225 2.92472 -0.22858 0.85631 -2.29699 -0.02381 3.13785 3.12974 0.00821 0.00283 3.13756 -3.13592 -0.00119 -0.01258 3.14027 3.12073 -0.00961 -0.01530 3.14092 3.11509 -0.01187 -3.12890 0.00356 -0.00698 3.12548 0.01329 3.14022 -3.12142 0.00551 -3.13671 0.01461 -0.00645 -3.13831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000016 0.002934 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184039e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 38 4 6 8 5 9 28 5 7 21 22 23 9 24 25 10 13 12 14 26 27 11 15 12 29 30 16 17 31 18 32 19 33 20 34 19 35 20 36 37 1.4114 0.9891 1.4977 1.4812 1.4323 1.4753 1.4801 1.0301 1.5736 1.5277 1.1216 1.1072 1.1042 1.5485 1.1048 1.1205 1.4247 1.4193 1.4312 1.418 1.1056 1.1067 1.5258 1.4161 1.5194 1.1037 1.1083 1.4069 1.4107 1.0979 1.4131 1.0948 1.4121 1.0968 1.414 1.0948 1.4125 1.0956 1.4123 1.0981 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 20 4 4 6 5 5 9 2 2 2 5 5 7 3 3 3 4 4 22 2 2 2 9 9 24 4 4 10 2 2 12 3 3 3 6 6 26 7 7 11 10 10 10 12 12 29 8 8 11 7 7 17 8 8 18 10 10 19 12 12 20 13 13 19 14 14 20 15 15 17 1 1 16 1 2 2 2 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 38 6 8 8 9 28 28 5 7 21 7 21 21 4 22 23 22 23 23 9 24 25 24 25 25 10 13 13 12 14 14 6 26 27 26 27 27 11 15 15 12 29 30 29 30 30 11 16 16 17 31 31 18 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 16 18 18 110.529 111.5242 120.7017 117.1194 111.7578 111.7093 111.7789 107.8072 117.9688 108.0134 109.0982 106.3292 107.0495 113.6759 108.7849 109.2438 107.8581 109.2027 107.9154 109.9756 108.4845 111.7101 109.658 109.0736 107.8978 124.7472 116.298 118.7193 118.3889 122.6647 118.7601 112.9522 109.1843 108.1276 110.0409 108.3994 107.9978 120.6509 119.2076 119.9478 109.688 109.94 109.984 110.7403 108.1953 108.2606 117.8823 120.059 122.0553 121.7012 118.9262 119.3723 121.0788 119.9913 118.9283 121.5845 118.7621 119.6503 120.4302 120.7672 118.7929 119.4522 120.121 120.4256 119.4767 119.9298 120.5904 119.323 120.209 120.4625 116.7402 123.0826 120.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 38 38 6 6 6 8 8 8 4 4 4 8 8 8 4 4 6 6 9 9 9 28 28 28 5 5 5 28 28 28 2 2 2 7 7 7 21 21 21 2 2 5 5 21 21 2 2 2 24 24 24 25 25 25 4 4 13 13 4 4 10 10 2 2 14 14 2 2 12 12 7 7 7 15 15 15 7 7 11 11 10 10 29 29 30 30 8 8 11 11 7 7 31 31 8 8 32 32 10 10 33 33 12 12 34 34 13 13 35 35 14 14 36 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 20 20 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 16 18 5 7 21 5 7 21 9 24 25 9 24 25 12 14 12 14 4 22 23 4 22 23 6 26 27 6 26 27 3 22 23 3 22 23 3 22 23 10 13 10 13 10 13 3 26 27 3 26 27 3 26 27 11 15 11 15 17 31 17 31 11 16 11 16 18 32 18 32 12 29 30 12 29 30 19 33 19 33 8 16 8 16 8 16 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 1 18 1 18 15 37 15 37 1 16 1 -179.3405 1.1983 58.7567 -177.211 -55.761 -157.7208 -33.6885 87.7615 -59.6192 -179.548 61.644 155.4328 35.5041 -83.3039 68.023 -117.0026 -150.3925 24.5819 51.6169 -68.5699 173.8565 -74.4612 165.3521 47.7784 -50.829 -173.6066 69.1262 75.211 -47.5667 -164.8339 -54.9302 65.7787 -177.1925 175.8352 -63.4559 53.5728 60.6998 -178.5913 -61.5626 -29.4582 156.209 93.9284 -80.4044 -151.4014 34.2659 54.7349 177.0341 -65.0642 173.9485 -63.7522 54.1495 -68.0942 54.2051 172.1068 11.7428 -173.3178 -174.0511 0.8884 173.691 -6.4691 -1.0002 178.8397 -4.0038 176.6523 -179.1782 1.478 -175.3869 5.0832 -0.4303 -179.9602 59.1087 -178.8915 -59.7737 -115.7934 6.2064 125.3242 0.0371 -179.3199 175.0127 -4.3442 -70.9066 108.4233 167.5728 -13.0973 49.0731 -131.5969 -1.3754 179.7734 179.3089 0.4577 0.1629 179.767 -179.6763 -0.0722 -0.7253 179.9124 178.8096 -0.5527 -0.8815 179.9617 178.4698 -0.687 -179.2754 0.2023 -0.4018 179.076 0.7755 179.9302 -178.8274 0.3273 -179.71 0.8466 -0.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 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0.53594 0.84397 0.92701 0.86471 0.18875 0.10461 0.20572 1.17431 0.81401 0.74825 0.53089 0.90238 0.89818 0.84230 0.03008 0.17459 0.19473 1.17436 0.81398 0.75365 0.53523 0.84937 0.91811 0.86421 0.18417 0.11303 0.22595 1.17428 0.81400 0.74624 0.55619 0.90178 0.89981 0.85450 0.16173 0.23615 0.24597 1.17437 0.81411 0.75286 0.52543 0.84748 0.91779 0.86265 0.19887 0.01898 0.15366 1.17426 0.81411 0.73964 0.55373 0.91699 0.87881 0.86682 0.19917 0.11745 0.20321 1.17438 0.81411 0.75489 0.51925 0.83932 0.93407 0.85171 0.12632 0.15105 0.07994 1.17442 0.81399 0.77724 0.29126 0.79634 0.86661 0.88901 0.00126 0.01841 0.04992 0.51029 0.29137 0.50912 0.26099 0.51500 0.23303 0.51079 0.25558 0.51541 0.30961 0.51402 0.27025 0.50983 0.26700 0.51107 0.24644 0.51424 0.26063 0.50171 0.26034 0.52108 0.23640 0.52001 0.24290 0.52010 0.24271 0.51470 0.21936 0.52011 0.25036 0.51910 0.25635 0.51974 0.24983 0.48606 0.16238 -1.0243 -1.2007 2.2041 2.7109 -113.9985 -112.9387 -113.0671 9.7990 -1.3432 -7.3218 -0.6637 0.3961 0.2677 9.7990 -1.3432 -7.3218 -96.8151 26.4576 1.2596 -3.0817 15.9354 72.6105 -4.5926 3.3332 6.9272 -2.4124 -3356.8511 -2745.0909 -559.0277 206.9683 -168.2753 196.0112 -53.7589 10.1558 3.2979 -1230.5482 -651.9023 -552.0330 6.9423 58.6202 3.7348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:19,17,15,13,18,14,9,6,11,16,5,10,12,20,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:38ONNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s2;s3s6;s7;s10;s8s11;s7;s8;s10;s12;s13;s14;s15s17;s1s16s18;s4;s5;s5;s6;s6;s9;s9;s3;s11;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.678618 0.000000 8.596641 2.920724 0.000000 6.598101 1.497651 2.552942 0.000000 7.956442 2.482080 1.475342 1.573629 0.000000 6.504682 1.481206 2.525126 2.462664 2.892058 0.000000 6.410406 2.592893 3.861077 1.527745 2.526559 3.877842 0.000000 4.249928 1.432310 4.351391 2.546549 3.810689 2.485896 3.040991 0.000000 7.869695 2.481753 1.480100 2.925793 2.446676 1.548540 4.364560 3.769673 0.000000 5.805872 3.110964 4.808793 2.616254 3.459617 4.560172 1.424677 3.127296 5.087349 0.000000 4.965241 2.825425 4.979077 3.085020 3.883652 4.218588 2.564014 2.527989 4.834279 1.525798 0.000000 3.707322 2.459495 5.227642 3.210860 4.387880 3.739327 3.063972 1.431196 4.785593 2.489706 1.519385 0.000000 7.378649 3.823900 4.517625 2.503944 3.214956 4.932727 1.419301 4.285050 5.320692 2.446914 3.852651 4.341830 0.000000 3.755593 2.500889 5.214674 3.640615 4.937682 2.924702 4.240321 1.417964 4.432337 4.420056 3.829128 2.451897 5.314239 0.000000 6.330848 4.516529 6.035770 3.886448 4.606441 5.965520 2.450284 4.407359 6.450923 1.416072 2.547655 3.551393 2.797767 5.599119 0.000000 2.405629 3.750840 6.599236 4.539439 5.786620 4.889015 4.245248 2.458611 6.058721 3.506758 2.560638 1.406885 5.372297 2.818431 4.205234 0.000000 7.801855 5.042026 5.814130 3.825656 4.437020 6.260408 2.471621 5.299078 6.641295 2.845717 4.368009 5.033433 1.410732 6.334365 2.437808 5.857632 0.000000 2.482434 3.789098 6.597442 4.867469 6.224355 4.306013 5.174893 2.465024 5.788769 5.075618 4.355289 2.836422 6.203293 1.413137 6.047714 2.449756 7.025422 0.000000 7.328735 5.325195 6.470993 4.370700 5.016352 6.700359 2.851174 5.353105 7.128724 2.468604 3.856774 4.713941 2.438216 6.461769 1.412119 5.359385 1.412503 6.962293 0.000000 1.411358 4.270036 7.187957 5.225765 6.575439 5.119027 5.168903 2.840135 6.483102 4.697150 3.855647 2.448207 6.219391 2.440408 5.444213 1.413963 6.805654 1.412282 6.467480 0.000000 6.942769 2.130694 2.778159 1.121604 2.174116 2.661716 2.144017 3.030921 3.246433 3.441785 4.052655 3.923165 2.586678 3.775057 4.574638 5.124133 3.986772 5.029569 4.805957 5.588664 0.000000 7.917942 2.744672 2.110577 2.184212 1.107194 3.318935 2.767242 3.947702 2.757246 3.251905 3.448855 4.238674 3.654343 5.217173 4.355822 5.632549 4.673136 6.408687 4.964695 6.578151 3.082751 0.000000 8.722497 3.438920 2.114212 2.199716 1.104247 3.881837 2.705763 4.680758 3.395389 3.767849 4.532216 5.164708 2.889683 5.797745 4.665640 6.533964 4.005343 7.057328 4.773884 7.366565 2.499856 1.788135 0.000000 6.121671 2.110055 3.463722 3.409934 3.880548 1.104838 4.693054 2.592398 2.183976 5.146310 4.499910 3.805820 5.852253 2.694502 6.553982 4.756206 7.125130 3.927115 7.429082 4.807486 3.673945 4.116739 4.919687 0.000000 6.817785 2.162684 2.848054 2.761484 3.330839 1.120451 4.191118 2.982389 2.188005 5.096584 4.979118 4.361500 5.008690 3.073251 6.448022 5.416800 6.385369 4.457555 7.009065 5.458992 2.477136 4.028148 4.129019 1.799153 0.000000 8.587166 3.438962 2.118638 3.912749 3.394915 2.189489 5.397105 4.623942 1.105636 6.177740 5.902191 5.742333 6.267854 5.045893 7.543285 6.947305 7.621015 6.387555 8.183412 7.225385 4.029900 3.766700 4.212315 2.547822 2.484768 0.000000 7.839827 2.754375 2.105884 3.357796 2.753159 2.169009 4.602233 3.918288 1.106692 5.044483 4.560675 4.686700 5.701943 4.723059 6.383724 5.942664 6.918347 5.972741 7.211804 6.494299 3.964480 2.601872 3.759275 2.460941 3.090749 1.789786 0.000000 9.037802 3.434410 1.030061 2.906094 2.088522 2.886841 4.226346 4.813461 2.093573 5.368059 5.700589 5.819910 4.634831 5.507719 6.549365 7.155200 5.971948 6.914434 6.816135 7.628583 2.717985 2.975332 2.364654 3.876437 2.800518 2.368707 2.971921 0.000000 4.944110 3.899016 5.987330 4.166019 4.868314 5.251800 3.468502 3.445304 5.824766 2.166757 1.103699 2.171267 4.612569 4.613657 2.618838 2.673755 4.848256 4.874016 4.029601 4.078795 5.128811 4.302457 5.452895 5.427066 6.046664 6.883277 5.431066 6.750451 0.000000 5.673903 2.579013 4.320703 2.966356 3.369908 3.772345 2.867620 2.718243 4.106421 2.170768 1.108297 2.142076 4.223858 4.072243 3.299715 3.319726 4.906958 4.800798 4.535157 4.497643 4.049405 2.731485 4.145728 4.037746 4.690988 5.166896 3.658098 5.165165 1.792497 0.000000 8.015529 4.077664 4.295155 2.661945 3.222532 4.918507 2.174230 4.710500 5.234644 3.439201 4.732517 5.054279 1.097921 5.589060 3.895641 6.121083 2.171402 6.589332 3.430935 6.813294 2.318309 3.934744 2.722660 5.924612 4.783171 6.057197 5.796954 4.171160 5.586602 4.986619 0.000000 4.642542 2.751992 5.026583 3.840684 5.025032 2.638801 4.722044 2.182017 4.176378 5.165944 4.707919 3.448972 5.684569 1.094803 6.401726 3.913119 6.832412 2.166165 7.149915 3.426747 3.730402 5.468069 5.873102 2.380268 2.462022 4.586853 4.658870 5.161650 5.579685 4.809906 5.755668 0.000000 6.204769 5.184857 6.856832 4.776970 5.458291 6.649315 3.438999 4.900667 7.148323 2.168651 2.730794 3.788289 3.894483 6.057358 1.096843 4.176681 3.431639 6.317296 2.174768 5.494148 5.544494 5.050010 5.599957 7.110354 7.227338 8.250523 6.947524 7.455484 2.334715 3.525419 4.992298 6.963793 0.000000 2.593822 4.637031 7.376576 5.284440 6.445218 5.852471 4.745357 3.457235 6.912242 3.734034 2.794954 2.180284 5.799028 3.912996 4.105903 1.094768 6.050216 3.432490 5.309482 2.165397 5.948441 6.164143 7.126497 5.738215 6.438597 7.845995 6.693887 7.988821 2.459949 3.644042 6.665608 5.007615 3.799146 0.000000 8.690816 5.977352 6.494707 4.679455 5.191227 7.105856 3.459644 6.273642 7.441019 3.941204 5.462884 6.080308 2.177539 7.227644 3.435651 6.858851 1.095580 7.913189 2.182392 7.737358 4.656785 5.522199 4.588587 8.020135 7.117381 8.364875 7.795272 6.522490 5.923361 5.988039 2.499053 7.651254 4.343369 7.043600 0.000000 2.751738 4.676443 7.352926 5.759843 7.111575 4.958269 6.150924 3.456011 6.471394 6.137116 5.453239 3.934484 7.100101 2.179720 7.084975 3.448285 7.937500 1.098079 7.936727 2.186027 5.782337 7.368953 7.940568 4.478650 4.947457 6.933979 6.726056 7.581133 5.954382 5.873541 7.393564 2.490610 7.358881 4.341026 8.769453 0.000000 7.924294 6.401113 7.521405 5.465677 6.058980 7.789567 3.946789 6.356199 8.206110 3.457394 4.725861 5.605554 3.435902 7.428181 2.179792 6.089984 2.182847 7.815401 1.095653 7.203348 5.878222 5.957207 5.751789 8.498663 8.098404 9.264352 8.255300 7.861612 4.701688 5.438537 4.341503 8.154674 2.506052 5.882967 2.522800 8.770976 0.000000 0.989058 6.140557 9.031453 7.116479 8.505140 6.800043 7.057234 4.721130 8.232086 6.591454 5.788851 4.429889 7.989626 3.943040 7.177032 3.244186 8.482197 2.542221 8.113799 1.987262 7.346237 8.550596 9.288981 6.343606 6.999703 8.856188 8.276214 9.402470 5.859928 6.445308 8.533427 4.657757 7.120005 3.564811 9.332356 2.389907 8.731036 0.000000 0.4261075 0.3114284 0.2015310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11188 LenP2D= 36631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.37D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.895126915580 -841.999169871310 -0.104042955730 -842.175295899948 -0.176126028638 -842.177638180577 -0.002342280629 -842.185726190677 -0.008088010100 -842.186310973287 -0.000584782610 -842.186338100266 -0.000027126979 -842.186343646175 -0.000005545910 -842.186327815747 0.000015830428 -842.186327910187 -0.000000094440 -842.186328240108 -0.000000329921 -842.186328580203 -0.000000340095 -842.186328601146 -0.000000020944 -842.186328601490 -0.000000000344 -842.186328601681 -0.000000000191 -842.186328601703 -0.000000000022 -842.186328602 16 8.384761384206e+02 -5.032431339407e+03 1.815530554418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02986875e-01 -4.72380279e-01 8.67155860e-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 38 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023349616 0.013066183 0.001150712 -0.004369409 -0.007357820 0.017127048 -0.004791845 0.004146389 -0.006644729 -0.000137644 -0.002841013 -0.009436046 0.009272837 -0.005455410 0.000498277 -0.000700493 0.003023845 -0.014578763 -0.002400363 -0.004961505 0.008747264 0.011306127 0.001926101 -0.011496169 0.002666309 -0.005628996 -0.003104754 -0.000344151 0.004742930 -0.011392756 0.000068910 -0.009385508 -0.016756313 0.000435526 -0.002526898 -0.003755854 0.001407385 -0.003162239 0.002408088 0.002102889 -0.008316645 0.003749567 -0.001638561 0.000988422 -0.002481154 -0.000908310 -0.002144111 0.003990753 0.007273210 0.004759107 0.005672313 0.002563463 -0.000258925 -0.000528345 0.003836086 0.011113169 0.000477523 0.001793684 0.003322139 -0.002624902 0.001401373 -0.001550448 -0.003510101 -0.002619402 -0.000551367 0.004870531 -0.003141776 -0.001041858 0.000525194 0.002709845 0.002549986 0.001824510 0.002308260 0.000261220 0.005077310 0.000003301 0.001847073 0.000835185 -0.000960697 0.001242804 0.005585558 0.002936793 -0.002397762 0.005146716 0.000417980 0.001566707 0.004963968 -0.002521066 0.001478801 0.005503777 0.001416879 -0.003824849 0.003456379 0.001129428 -0.003966430 0.001179038 -0.002825627 0.001659064 -0.003396785 -0.001123083 0.002963622 -0.002096955 0.003458826 0.002057521 0.003358890 -0.006981085 -0.002146386 0.005203340 0.001116197 0.005052457 -0.000146966 -0.000812180 -0.000249370 0.000598653 0.023349616 0.005498488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.194487590877 -842.194506751033 -0.000019160156 -842.194506451085 0.000000299948 -842.194506930937 -0.000000479851 -842.194506940484 -0.000000009548 -842.194506946865 -0.000000006380 -842.194506947247 -0.000000000383 -842.194506947307 -0.000000000060 -842.194506947275 0.000000000032 -842.194506947 9 8.379141789394e+02 -5.005338438759e+03 1.802297032995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784613 -14.004197 -13.983293 -9.957696 -9.939285 -9.928907 -9.924953 -9.920965 -9.918965 -9.913287 -9.912880 -9.908631 -9.903373 -9.902543 -9.902229 -9.902031 -9.901352 -9.900033 -9.898169 -9.895181 -0.960701 -0.865919 -0.818623 -0.779706 -0.765633 -0.715640 -0.708604 -0.673642 -0.671064 -0.661460 -0.614674 -0.604341 -0.586248 -0.549829 -0.544854 -0.536615 -0.530226 -0.505096 -0.475827 -0.469315 -0.445505 -0.437414 -0.419238 -0.413645 -0.412688 -0.402273 -0.395507 -0.388997 -0.379583 -0.374921 -0.370992 -0.366700 -0.354644 -0.348404 -0.343787 -0.335587 -0.325308 -0.319165 -0.312768 -0.306420 -0.303311 -0.299466 -0.293002 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76.1014 -3.1673 5.4435 9.9747 -4.9464 -3446.0599 -2744.1711 -564.6674 179.4654 -162.9227 163.6550 -69.8391 10.9587 0.7880 -1232.2230 -691.6924 -567.2896 -5.3768 68.7476 8.5633 0 -842.1945069 5.026E-9 3.911E-5 -0.144035,1.1184395,-0.9744046,6.744463,-0.1060575,-5.8617145 C01 [X(C17H18N2O1)] -0.1224585 -0.6369998 0.8415599 @ 0.000038159 0.000004870 -0.000023712 -0.000080959 0.000039167 -0.000041459 0.000049870 -0.000078680 -0.000071629 0.000204758 -0.000021602 -0.000033500 -0.000077257 0.000146495 0.000027996 -0.000025043 -0.000093660 -0.000022681 -0.000024312 0.000011388 0.000050086 -0.000040831 -0.000016810 0.000023742 -0.000042386 -0.000022445 0.000004587 -0.000008230 -0.000002264 -0.000028762 0.000015637 -0.000027963 -0.000062438 -0.000037475 0.000091548 -0.000023451 0.000002536 -0.000003547 -0.000014138 0.000030502 -0.000025887 -0.000006416 0.000020173 0.000007460 0.000040546 0.000081787 -0.000058324 0.000018975 0.000010464 -0.000006872 0.000022096 0.000028436 0.000017128 -0.000032746 -0.000007922 0.000002404 -0.000015385 -0.000114280 0.000028391 0.000036581 -0.000013716 -0.000002771 -0.000005180 -0.000004316 -0.000021370 0.000009645 -0.000000728 -0.000021353 0.000006395 0.000014348 0.000007487 -0.000006516 0.000009204 0.000010528 0.000010398 0.000000556 0.000004193 -0.000004239 -0.000009283 0.000012913 0.000010647 -0.000009382 -0.000004022 0.000055250 0.000009188 0.000018796 0.000020343 -0.000007432 0.000000138 0.000033539 0.000003070 -0.000017638 0.000004753 -0.000018662 0.000009724 0.000002664 -0.000004121 0.000000352 -0.000007378 -0.000013281 0.000022007 -0.000008778 0.000008837 -0.000007805 0.000005341 -0.000011198 -0.000003365 0.000014737 0.000003704 0.000000654 0.000008211 0.000019585 0.000000736 0.000001877 248.19469999999984 AuxInfo=1/0/N:19,17,15,13,18,14,9,6,11,16,5,10,12,20,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:38ONNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s2;s3s6;s7;s10;s8s11;s7;s8;s10;s12;s13;s14;s15s17;s1s16s18;s4;s5;s5;s6;s6;s9;s9;s3;s11;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000195998 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,17,15,13,18,14,9,6,11,16,5,10,12,20,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:38ONNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s2;s3s6;s7;s10;s8s11;s7;s8;s10;s12;s13;s14;s15s17;s1s16s18;s4;s5;s5;s6;s6;s9;s9;s3;s11;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11495.inp" -scrdir="/scratch/" chk=000195998-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 000195998 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000089 0.020974 0.007950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.099870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.9327168421 236 552 236 71 71 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:19,17,15,13,18,14,9,6,11,16,5,10,12,20,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:38ONNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s2;s3s6;s7;s10;s8s11;s7;s8;s10;s12;s13;s14;s15s17;s1s16s18;s4;s5;s5;s6;s6;s9;s9;s3;s11;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.678618 0.000000 8.596641 2.920725 0.000000 6.598101 1.497651 2.552942 0.000000 7.956442 2.482080 1.475343 1.573629 0.000000 6.504683 1.481206 2.525126 2.462664 2.892058 0.000000 6.410405 2.592893 3.861077 1.527745 2.526558 3.877842 0.000000 4.249928 1.432310 4.351391 2.546549 3.810689 2.485896 3.040990 0.000000 7.869694 2.481753 1.480101 2.925793 2.446676 1.548540 4.364559 3.769672 0.000000 5.805872 3.110965 4.808794 2.616255 3.459617 4.560172 1.424678 3.127295 5.087349 0.000000 4.965240 2.825425 4.979078 3.085020 3.883651 4.218589 2.564013 2.527989 4.834279 1.525798 0.000000 3.707322 2.459496 5.227642 3.210860 4.387880 3.739327 3.063972 1.431197 4.785593 2.489706 1.519384 0.000000 7.378649 3.823900 4.517625 2.503944 3.214955 4.932727 1.419302 4.285050 5.320692 2.446914 3.852651 4.341830 0.000000 3.755593 2.500889 5.214675 3.640616 4.937682 2.924703 4.240321 1.417965 4.432336 4.420057 3.829129 2.451898 5.314239 0.000000 6.330848 4.516530 6.035771 3.886449 4.606441 5.965521 2.450285 4.407359 6.450923 1.416072 2.547655 3.551393 2.797767 5.599119 0.000000 2.405630 3.750840 6.599236 4.539439 5.786620 4.889015 4.245248 2.458610 6.058720 3.506757 2.560638 1.406885 5.372297 2.818431 4.205234 0.000000 7.801855 5.042027 5.814131 3.825656 4.437020 6.260408 2.471621 5.299077 6.641295 2.845717 4.368009 5.033433 1.410732 6.334366 2.437808 5.857632 0.000000 2.482434 3.789098 6.597443 4.867469 6.224355 4.306014 5.174892 2.465025 5.788769 5.075618 4.355289 2.836422 6.203292 1.413137 6.047714 2.449756 7.025422 0.000000 7.328735 5.325196 6.470993 4.370699 5.016351 6.700359 2.851174 5.353105 7.128723 2.468604 3.856774 4.713941 2.438216 6.461769 1.412119 5.359384 1.412502 6.962293 0.000000 1.411358 4.270035 7.187957 5.225765 6.575439 5.119027 5.168903 2.840135 6.483101 4.697149 3.855646 2.448207 6.219391 2.440408 5.444213 1.413963 6.805654 1.412282 6.467480 0.000000 6.942769 2.130694 2.778159 1.121604 2.174116 2.661715 2.144017 3.030921 3.246433 3.441786 4.052655 3.923165 2.586679 3.775058 4.574638 5.124132 3.986773 5.029568 4.805957 5.588663 0.000000 7.917942 2.744673 2.110577 2.184212 1.107194 3.318935 2.767242 3.947703 2.757247 3.251905 3.448855 4.238674 3.654343 5.217173 4.355822 5.632549 4.673136 6.408688 4.964695 6.578151 3.082751 0.000000 8.722497 3.438919 2.114212 2.199715 1.104247 3.881837 2.705763 4.680757 3.395389 3.767850 4.532216 5.164708 2.889682 5.797745 4.665640 6.533963 4.005343 7.057328 4.773883 7.366564 2.499856 1.788135 0.000000 6.121671 2.110054 3.463722 3.409934 3.880548 1.104838 4.693053 2.592398 2.183975 5.146310 4.499910 3.805821 5.852253 2.694502 6.553982 4.756206 7.125130 3.927115 7.429081 4.807486 3.673944 4.116739 4.919686 0.000000 6.817785 2.162683 2.848055 2.761484 3.330840 1.120450 4.191118 2.982390 2.188004 5.096585 4.979118 4.361500 5.008691 3.073251 6.448023 5.416799 6.385369 4.457555 7.009064 5.458991 2.477136 4.028148 4.129019 1.799153 0.000000 8.587165 3.438961 2.118638 3.912748 3.394915 2.189488 5.397104 4.623942 1.105635 6.177740 5.902191 5.742333 6.267854 5.045892 7.543285 6.947304 7.621015 6.387555 8.183412 7.225384 4.029899 3.766700 4.212315 2.547821 2.484767 0.000000 7.839827 2.754375 2.105884 3.357796 2.753159 2.169009 4.602232 3.918288 1.106692 5.044483 4.560675 4.686700 5.701943 4.723059 6.383725 5.942663 6.918347 5.972741 7.211804 6.494298 3.964480 2.601872 3.759275 2.460941 3.090749 1.789785 0.000000 9.037802 3.434409 1.030060 2.906094 2.088522 2.886841 4.226346 4.813461 2.093573 5.368059 5.700589 5.819910 4.634831 5.507719 6.549365 7.155199 5.971948 6.914434 6.816135 7.628583 2.717985 2.975332 2.364654 3.876436 2.800518 2.368706 2.971920 0.000000 4.944110 3.899017 5.987330 4.166020 4.868314 5.251801 3.468503 3.445304 5.824766 2.166758 1.103700 2.171267 4.612570 4.613657 2.618839 2.673754 4.848256 4.874016 4.029602 4.078794 5.128812 4.302457 5.452895 5.427066 6.046665 6.883277 5.431066 6.750451 0.000000 5.673903 2.579013 4.320703 2.966356 3.369907 3.772345 2.867619 2.718242 4.106421 2.170768 1.108297 2.142075 4.223858 4.072244 3.299715 3.319725 4.906958 4.800798 4.535157 4.497643 4.049405 2.731485 4.145728 4.037746 4.690988 5.166895 3.658099 5.165164 1.792497 0.000000 8.015529 4.077664 4.295155 2.661945 3.222532 4.918507 2.174230 4.710500 5.234644 3.439201 4.732517 5.054279 1.097921 5.589061 3.895642 6.121083 2.171402 6.589332 3.430935 6.813294 2.318310 3.934744 2.722659 5.924611 4.783171 6.057197 5.796954 4.171160 5.586603 4.986618 0.000000 4.642542 2.751991 5.026583 3.840684 5.025032 2.638801 4.722044 2.182017 4.176377 5.165944 4.707918 3.448972 5.684569 1.094803 6.401726 3.913119 6.832413 2.166165 7.149915 3.426747 3.730402 5.468070 5.873101 2.380268 2.462022 4.586852 4.658869 5.161650 5.579685 4.809906 5.755669 0.000000 6.204769 5.184858 6.856833 4.776970 5.458291 6.649316 3.438999 4.900666 7.148323 2.168651 2.730794 3.788289 3.894484 6.057359 1.096843 4.176680 3.431639 6.317295 2.174768 5.494148 5.544494 5.050010 5.599957 7.110354 7.227338 8.250523 6.947524 7.455484 2.334715 3.525419 4.992298 6.963792 0.000000 2.593823 4.637031 7.376576 5.284439 6.445218 5.852472 4.745356 3.457235 6.912241 3.734033 2.794954 2.180283 5.799028 3.912996 4.105903 1.094768 6.050216 3.432491 5.309481 2.165397 5.948440 6.164143 7.126497 5.738215 6.438597 7.845994 6.693887 7.988821 2.459948 3.644042 6.665608 5.007615 3.799145 0.000000 8.690816 5.977352 6.494707 4.679455 5.191226 7.105856 3.459644 6.273641 7.441019 3.941205 5.462884 6.080308 2.177539 7.227644 3.435651 6.858851 1.095579 7.913189 2.182392 7.737358 4.656785 5.522199 4.588586 8.020134 7.117381 8.364874 7.795271 6.522490 5.923362 5.988038 2.499053 7.651254 4.343370 7.043600 0.000000 2.751738 4.676442 7.352926 5.759843 7.111574 4.958269 6.150923 3.456011 6.471393 6.137115 5.453239 3.934485 7.100101 2.179719 7.084975 3.448285 7.937500 1.098079 7.936726 2.186027 5.782336 7.368953 7.940568 4.478650 4.947457 6.933978 6.726055 7.581133 5.954381 5.873541 7.393564 2.490610 7.358881 4.341026 8.769453 0.000000 7.924293 6.401114 7.521405 5.465676 6.058980 7.789567 3.946789 6.356199 8.206110 3.457394 4.725861 5.605554 3.435902 7.428181 2.179792 6.089983 2.182847 7.815401 1.095653 7.203348 5.878222 5.957206 5.751789 8.498662 8.098404 9.264351 8.255300 7.861612 4.701688 5.438536 4.341503 8.154674 2.506052 5.882966 2.522800 8.770976 0.000000 0.989057 6.140557 9.031454 7.116479 8.505140 6.800044 7.057234 4.721130 8.232086 6.591453 5.788850 4.429888 7.989626 3.943040 7.177032 3.244186 8.482198 2.542221 8.113799 1.987262 7.346237 8.550596 9.288981 6.343606 6.999703 8.856187 8.276214 9.402470 5.859928 6.445308 8.533428 4.657757 7.120005 3.564811 9.332356 2.389907 8.731035 0.000000 C17H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:19,17,15,13,18,14,9,6,11,16,5,10,12,20,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:38ONNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s2;s3s6;s7;s10;s8s11;s7;s8;s10;s12;s13;s14;s15s17;s1s16s18;s4;s5;s5;s6;s6;s9;s9;s3;s11;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4261075 0.3114284 0.2015310 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= 12246 NPrTT= 62602 LenC2= 11188 LenP2D= 36631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.37D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.916244560365 -842.013472288562 -0.097227728197 -842.182233625990 -0.168761337428 -842.185821424641 -0.003587798651 -842.193736022221 -0.007914597581 -842.194433344586 -0.000697322365 -842.194464446238 -0.000031101652 -842.194473832911 -0.000009386673 -842.194512370768 -0.000038537857 -842.194512313853 0.000000056914 -842.194512774762 -0.000000460909 -842.194513000328 -0.000000225566 -842.194513025259 -0.000000024931 -842.194513025962 -0.000000000703 -842.194513026109 -0.000000000147 -842.194513026123 -0.000000000015 -842.194513026 16 8.379141311983e+02 -5.005338432028e+03 1.802297070962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729644. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.11D+02 1.01D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 9.16D+01 1.45D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.26D-01 5.00D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.47D-04 7.96D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 71 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.52D-08 1.47D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 4.28D-12 3.43D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.86D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.797 0.499 221.850 8.464 15.563 141.717 400.378 20.485 403.138 30.188 55.882 286.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4893.800S Wed Nov 1 09:09:21 2017 -18.78461 -14.00420 -13.98329 -9.95769 -9.93928 -9.92890 -9.92496 -9.92097 -9.91896 -9.91328 -9.91289 -9.90862 -9.90337 -9.90255 -9.90223 -9.90203 -9.90135 -9.90004 -9.89817 -9.89518 -0.96070 -0.86592 -0.81862 -0.77971 -0.76564 -0.71564 -0.70860 -0.67364 -0.67106 -0.66146 -0.61467 -0.60434 -0.58625 -0.54983 -0.54485 -0.53662 -0.53023 -0.50510 -0.47583 -0.46932 -0.44551 -0.43742 -0.41924 -0.41364 -0.41269 -0.40228 -0.39551 -0.38899 -0.37958 -0.37492 -0.37099 -0.36670 -0.35464 -0.34840 -0.34378 -0.33558 -0.32531 -0.31917 -0.31277 -0.30642 -0.30331 -0.29947 -0.29300 -0.28861 -0.27640 -0.22076 -0.21973 -0.21494 -0.21007 -0.17577 -0.15153 -0.03905 -0.03731 -0.02513 -0.01447 0.03730 0.06264 0.08186 0.08871 0.09256 0.09679 0.09864 0.10317 0.10801 0.11619 0.12405 0.12766 0.13483 0.14092 0.14265 0.14747 0.15216 0.16020 0.16326 0.16940 0.17465 0.18270 0.18505 0.18649 0.19207 0.19951 0.20519 0.21141 0.21591 0.22620 0.23337 0.23729 0.24465 0.25508 0.26011 0.27100 0.27967 0.28056 0.28744 0.29630 0.30106 0.31599 0.31666 0.32329 0.32924 0.33077 0.33950 0.34433 0.35169 0.35940 0.36109 0.36585 0.37190 0.37531 0.38308 0.38767 0.38813 0.39150 0.39661 0.39902 0.41227 0.41357 0.42224 0.42891 0.43356 0.44293 0.44732 0.45479 0.46340 0.47573 0.49224 0.49618 0.50616 0.51608 0.52259 0.53057 0.53199 0.54220 0.54868 0.57124 0.58428 0.60440 0.61587 0.62195 0.62919 0.63292 0.63940 0.65815 0.67614 0.68392 0.70440 0.71035 0.71835 0.73365 0.73944 0.76840 0.78568 0.79651 0.80909 0.83336 0.85529 0.86824 0.88291 0.90115 0.91244 0.92019 0.92973 0.94501 0.95759 0.96202 0.98558 0.99852 1.00551 1.01315 1.02899 1.03811 1.06503 1.07829 1.09180 1.09863 1.11413 1.12399 1.13893 1.14895 1.17225 1.19471 1.19861 1.20943 1.23632 1.25107 1.28290 1.32376 1.33466 1.37267 1.42577 1.45650 1.46938 1.51904 1.55862 1.61780 1.74139 22.29747 22.38619 22.52579 22.54631 22.56582 22.58971 22.59236 22.61456 22.65017 22.66884 22.68041 22.68757 22.71236 22.71899 22.72223 22.78968 22.81411 31.50737 31.60913 41.52761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.441767 -0.228264 -0.228981 -0.210700 -0.505909 -0.380212 0.364791 0.249546 -0.454798 0.328964 -0.751947 0.430192 -0.418497 -0.326347 -0.417937 -0.572791 -0.257481 -0.427051 -0.242736 0.297551 0.194947 0.224524 0.245741 0.233661 0.173355 0.215826 0.221597 0.249506 0.222703 0.234019 0.235052 0.239922 0.230162 0.255412 0.225846 0.215075 0.226672 0.350353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.091413 -0.228264 0.020525 -0.015752 -0.035644 0.026804 0.364791 0.249546 -0.017375 0.328964 -0.295225 0.430192 -0.183446 -0.086425 -0.187775 -0.317379 -0.031635 -0.211976 -0.016064 0.297551 0.00000 4.17730238e-02 -6.55806286e-01 -8.35156225e-01 2.30796687e+02 4.99323210e-01 2.21850218e+02 8.46354002e+00 1.55630773e+01 1.41716825e+02 -11.1379 -0.0008 -0.0002 0.0001 4.5272 5.1678 52.6048 54.0704 89.4658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.5766 54.0649 89.4628 104.5705 138.2627 164.4930 204.1928 248.2873 258.0950 278.3991 293.0123 323.2882 333.5632 338.4502 354.2658 375.6479 416.3450 441.0734 458.6303 471.0038 493.3727 496.4594 538.3577 559.2684 565.3980 581.5778 633.9761 639.3105 655.8302 690.4353 714.0763 733.3382 756.7881 764.4118 785.7778 797.0108 833.1429 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