Gaussian 09 GINC-KIMIK2021 CBGUSER 000164882 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:15,12,13,14,8,9,10,11,6,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:13.2,15.1/rA:37O1NN2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3941.inp" -scrdir="/scratch/" chk=000164882.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164882 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 2 3 4 5 6 7 16 10 11 17 8 18 19 9 20 21 12 26 27 12 28 29 13 22 23 14 24 25 30 31 15 32 33 15 34 35 36 37 1.2775 1.2744 1.4629 1.4695 1.5231 1.5229 1.0977 1.5292 1.5291 1.0979 1.5272 1.0977 1.0969 1.5273 1.0969 1.0976 1.5278 1.0957 1.097 1.5278 1.097 1.0958 1.5285 1.0963 1.0977 1.5285 1.0977 1.0966 1.0958 1.097 1.5253 1.0968 1.0959 1.5253 1.0959 1.0968 1.0969 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 2 2 6 6 7 3 3 3 10 10 11 4 4 4 8 8 18 4 4 4 9 9 20 6 6 6 12 12 26 7 7 7 12 12 28 5 5 5 13 13 22 5 5 5 14 14 24 8 8 8 9 9 30 10 10 10 15 15 32 11 11 11 15 15 34 13 13 13 14 14 36 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 4 5 6 7 16 7 16 16 10 11 17 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 12 26 27 26 27 27 12 28 29 28 29 29 13 22 23 22 23 23 14 24 25 24 25 25 9 30 31 30 31 31 15 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 127.1812 118.4268 114.392 113.2768 107.3217 107.3146 109.5268 112.4852 110.0398 110.0473 109.2339 109.0468 111.4826 112.1512 109.0487 105.868 110.8206 111.3139 110.1912 108.3339 109.6893 106.3732 110.8265 110.2067 111.3263 109.6718 108.3163 106.3733 111.6104 109.7076 109.4002 109.6911 109.3792 106.9372 111.6189 109.4006 109.7099 109.3756 109.6904 106.9295 112.7399 110.9521 108.6888 109.1845 108.4749 106.5825 112.7526 108.927 110.2618 108.5673 109.2962 106.8478 111.8565 109.6315 109.3316 109.6298 109.3272 106.9379 111.6899 109.6674 109.5169 109.5088 109.5587 106.7743 111.6969 109.5187 109.6782 109.595 109.4684 106.7577 111.6028 109.4474 109.6479 109.4426 109.6539 106.9316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 1 4 1 1 1 3 3 3 2 2 2 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 6 7 16 6 7 16 10 11 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 32 33 15 32 33 15 32 33 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 37 0.0354 179.992 -60.6 60.5216 179.9632 119.4393 -119.4392 0.0025 88.602 -148.5148 -31.9809 173.07 52.4323 -65.3352 55.2628 -65.3748 176.8576 -67.8223 171.54 53.7724 -173.058 65.355 -52.4302 -55.2466 -176.8336 65.3812 67.8344 -53.7527 -171.5378 70.2452 -52.576 -169.4568 -50.7666 -173.5878 69.5314 -167.6949 69.4839 -47.3969 -70.3721 169.0419 52.0933 50.7475 -69.8385 173.2129 169.5675 48.9814 -67.9671 -54.2059 -176.0001 66.9851 68.1841 -53.61 -170.6248 -176.095 62.1108 -54.904 54.1796 -67.0128 175.9802 176.0803 54.8879 -62.1191 -68.2181 170.5896 53.5825 54.2068 176.0352 -67.0328 176.0105 -62.1611 54.7709 -66.9965 54.832 171.764 -54.1918 -176.0212 67.0504 67.0151 -54.8143 -171.7427 -176.0037 62.1669 -54.7615 52.9743 -68.6146 174.523 176.7782 55.1893 -61.6731 -67.4465 170.9647 54.1023 -52.9359 -174.5365 68.6139 67.8558 -53.7447 -170.5943 -175.9415 62.458 -54.3916 -54.8224 66.4754 -176.5235 66.8581 -171.8441 -54.843 -176.347 -55.0491 61.9519 54.8003 -66.5003 176.498 176.3568 55.0561 -61.9456 -66.8708 171.8286 54.8269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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= 9045 NPrTT= 44932 LenC2= 8275 LenP2D= 27188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.57D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00546 0.00576 0.00600 0.00606 0.00630 0.00716 0.00929 0.01904 0.01990 0.02010 0.02061 0.03686 0.03800 0.03890 0.04018 0.04080 0.04144 0.04299 0.04326 0.04488 0.04613 0.04718 0.04831 0.04862 0.04899 0.04906 0.05070 0.05533 0.05555 0.05571 0.05723 0.05806 0.06002 0.06056 0.06482 0.06627 0.07362 0.07954 0.07978 0.08055 0.08075 0.08089 0.08119 0.08150 0.08160 0.08210 0.08226 0.08303 0.08528 0.08595 0.09104 0.12027 0.12049 0.12066 0.12139 0.14071 0.14189 0.15813 0.16029 0.17284 0.17750 0.21172 0.21464 0.25020 0.26858 0.28073 0.28126 0.28162 0.28369 0.28379 0.29008 0.29391 0.29608 0.29706 0.29786 0.30334 0.31217 0.32436 0.33756 0.33903 0.33921 0.33941 0.33957 0.33972 0.34016 0.34018 0.34024 0.34030 0.34032 0.34036 0.34065 0.34087 0.34135 0.34141 0.34146 0.34148 0.34155 0.34183 0.34333 0.35745 0.38995 0.42049 0.68378 0.79232 RFO step: Lambda=-7.20457419D-08. 1 2 0.00076264 0.00000028 0.00000021 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D115 D116 D117 D118 D119 2.49599 2.48458 2.87019 2.83074 2.91866 2.92085 2.08660 2.94579 2.92044 2.09840 2.92488 2.09040 2.09144 2.92414 2.09099 2.09092 2.92381 2.09110 2.09715 2.92354 2.09707 2.09119 2.92324 2.08876 2.09618 2.92274 2.09646 2.09060 2.09163 2.09615 2.92532 2.09439 2.09273 2.92449 2.09227 2.09313 2.09891 2.09270 2.21766 2.04264 2.02272 1.98624 1.91235 1.90440 1.83094 1.94954 1.93350 1.92920 1.93364 1.87186 1.89637 1.94207 1.88263 1.93728 1.92615 1.89128 1.91634 1.92399 1.92874 1.87632 1.92591 1.91518 1.89078 1.92983 1.92316 1.87797 1.94493 1.90853 1.91284 1.92675 1.90665 1.86229 1.94425 1.91252 1.90855 1.90802 1.92639 1.86229 1.96135 1.90807 1.86966 1.94513 1.90885 1.86687 1.95847 1.88224 1.91018 1.91130 1.92839 1.87062 1.93765 1.92309 1.90606 1.92303 1.90550 1.86701 1.94489 1.90934 1.91116 1.90313 1.92599 1.86763 1.94139 1.91834 1.89729 1.92710 1.90615 1.87196 1.93624 1.90698 1.92212 1.90926 1.92342 1.86433 -0.01337 3.10789 -1.02774 1.11173 -3.10408 2.13207 -2.01164 0.05573 1.40377 -2.75681 -0.66145 3.09888 0.99067 -1.05400 0.98649 -1.12172 3.11680 -1.17246 3.00251 0.95785 -3.10459 1.04785 -0.99785 -0.98759 -3.11833 1.11915 1.17379 -0.95695 -3.00265 1.16861 -1.00069 -3.01771 -0.91219 -3.08149 1.18467 -3.04102 1.07286 -0.94416 -1.19323 2.98349 0.95409 0.92408 -1.18239 3.07139 3.02088 0.91442 -1.11498 -0.97211 -3.10704 1.14043 1.11644 -1.01848 -3.05420 -3.09509 1.05317 -0.98255 0.97368 -1.13992 3.10771 3.09576 0.98216 -1.05339 -1.11358 3.05601 1.02046 0.96793 3.10327 -1.13402 3.09232 -1.05552 0.99037 -1.14823 0.98711 3.03301 -0.96878 -3.10415 1.13351 1.14745 -0.98793 -3.03345 -3.09249 1.05532 -0.99020 0.94046 -1.16530 3.07622 3.08910 0.98335 -1.05832 -1.13355 3.04388 1.00221 -0.96719 -3.10696 1.13221 1.12240 -1.01736 -3.06138 -3.10422 1.03920 -1.00482 -0.97043 1.13591 -3.10466 1.13897 -3.03788 -0.99526 -3.09762 -0.99129 1.05134 0.98203 -1.12295 3.11550 3.11674 1.01176 -1.03297 -1.11212 3.06608 1.02135 0.00006 0.00015 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 0.00010 0.00015 -0.00005 -0.00002 -0.00006 0.00006 0.00009 0.00005 -0.00016 -0.00013 -0.00017 0.00007 0.00004 0.00000 -0.00002 -0.00004 -0.00008 0.00022 0.00019 0.00015 -0.00005 -0.00002 0.00003 0.00004 0.00007 0.00012 0.00006 0.00008 0.00014 0.00009 0.00007 0.00018 -0.00005 -0.00006 0.00004 -0.00003 -0.00005 0.00005 -0.00004 -0.00005 -0.00007 -0.00009 -0.00010 -0.00012 -0.00005 -0.00006 -0.00008 -0.00009 -0.00006 -0.00008 -0.00010 -0.00007 -0.00009 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 0.00009 0.00012 0.00011 0.00005 0.00007 0.00007 0.00005 0.00008 0.00008 0.00004 0.00005 0.00001 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 -0.00005 0.00004 0.00005 -0.00003 -0.00003 -0.00002 -0.00010 0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00007 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 0.00014 0.00021 0.00017 -0.00009 -0.00008 0.00009 0.00002 0.00020 0.00002 -0.00006 -0.00002 -0.00004 -0.00006 -0.00001 -0.00007 -0.00002 -0.00004 -0.00001 -0.00007 -0.00003 -0.00008 0.00000 0.00004 0.00000 -0.00005 -0.00007 -0.00007 0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00001 -0.00002 -0.00008 -0.00005 -0.00001 -0.00005 0.00012 -0.00007 0.00000 0.00003 -0.00009 -0.00022 0.00003 0.00016 0.00008 -0.00006 0.00003 0.00000 -0.00004 0.00003 0.00003 -0.00009 -0.00011 0.00005 0.00005 0.00003 0.00007 -0.00003 -0.00003 -0.00014 0.00008 -0.00003 0.00014 0.00002 0.00007 -0.00006 -0.00003 -0.00003 0.00004 0.00000 -0.00005 0.00006 -0.00002 -0.00002 0.00004 -0.00007 -0.00005 0.00004 0.00010 0.00003 -0.00005 0.00001 -0.00010 -0.00008 0.00005 0.00010 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00002 -0.00005 0.00009 0.00000 -0.00001 0.00001 -0.00002 -0.00009 0.00011 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00002 0.00020 0.00123 0.00122 0.00115 0.00107 0.00106 0.00099 0.00002 -0.00005 0.00001 0.00001 0.00007 0.00002 0.00009 0.00015 0.00010 -0.00015 -0.00009 -0.00014 -0.00002 -0.00009 -0.00016 -0.00003 -0.00010 -0.00018 0.00025 0.00018 0.00011 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00005 0.00001 0.00011 0.00011 0.00019 0.00003 0.00003 0.00011 0.00007 0.00007 0.00015 -0.00010 -0.00011 -0.00016 -0.00025 -0.00027 -0.00032 -0.00012 -0.00013 -0.00018 -0.00008 -0.00001 -0.00006 -0.00008 -0.00001 -0.00006 0.00013 0.00019 0.00015 0.00006 0.00000 0.00004 0.00014 0.00007 0.00011 0.00014 0.00008 0.00012 0.00004 0.00009 0.00006 -0.00005 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00003 0.00006 -0.00002 -0.00001 0.00002 -0.00006 0.00000 0.00003 -0.00005 -0.00009 -0.00006 -0.00020 -0.00018 -0.00015 -0.00028 -0.00007 -0.00004 -0.00017 -0.00009 -0.00011 -0.00005 -0.00013 -0.00015 -0.00010 -0.00006 -0.00007 -0.00002 0.00009 0.00010 0.00004 0.00007 0.00008 0.00002 0.00014 0.00015 0.00009 2.49613 2.48480 2.87036 2.83065 2.91858 2.92094 2.08662 2.94598 2.92046 2.09834 2.92487 2.09036 2.09139 2.92412 2.09092 2.09090 2.92377 2.09109 2.09708 2.92352 2.09700 2.09119 2.92328 2.08876 2.09613 2.92267 2.09639 2.09062 2.09160 2.09610 2.92526 2.09434 2.09270 2.92447 2.09225 2.09305 2.09886 2.09269 2.21761 2.04276 2.02265 1.98623 1.91238 1.90430 1.83072 1.94958 1.93366 1.92928 1.93358 1.87189 1.89637 1.94203 1.88266 1.93732 1.92606 1.89117 1.91639 1.92404 1.92878 1.87639 1.92588 1.91515 1.89064 1.92991 1.92313 1.87811 1.94495 1.90859 1.91279 1.92672 1.90662 1.86232 1.94424 1.91247 1.90861 1.90800 1.92637 1.86233 1.96128 1.90802 1.86970 1.94522 1.90888 1.86682 1.95848 1.88214 1.91010 1.91135 1.92849 1.87063 1.93767 1.92306 1.90607 1.92299 1.90551 1.86705 1.94492 1.90930 1.91114 1.90311 1.92595 1.86773 1.94139 1.91833 1.89729 1.92708 1.90606 1.87207 1.93621 1.90699 1.92210 1.90926 1.92343 1.86438 -0.01335 3.10809 -1.02651 1.11295 -3.10294 2.13314 -2.01058 0.05672 1.40379 -2.75686 -0.66144 3.09889 0.99074 -1.05398 0.98658 -1.12157 3.11690 -1.17261 3.00242 0.95771 -3.10461 1.04776 -0.99801 -0.98762 -3.11843 1.11898 1.17404 -0.95677 -3.00254 1.16861 -1.00073 -3.01769 -0.91217 -3.08150 1.18472 -3.04104 1.07281 -0.94415 -1.19312 2.98360 0.95428 0.92411 -1.18236 3.07150 3.02095 0.91448 -1.11484 -0.97220 -3.10714 1.14027 1.11619 -1.01875 -3.05452 -3.09520 1.05304 -0.98273 0.97360 -1.13993 3.10765 3.09569 0.98215 -1.05345 -1.11345 3.05620 1.02060 0.96799 3.10327 -1.13399 3.09246 -1.05545 0.99048 -1.14808 0.98719 3.03312 -0.96874 -3.10406 1.13357 1.14740 -0.98792 -3.03347 -3.09251 1.05536 -0.99020 0.94049 -1.16524 3.07620 3.08910 0.98337 -1.05838 -1.13355 3.04391 1.00216 -0.96729 -3.10702 1.13201 1.12222 -1.01751 -3.06166 -3.10429 1.03916 -1.00499 -0.97052 1.13580 -3.10471 1.13883 -3.03804 -0.99536 -3.09768 -0.99136 1.05132 0.98212 -1.12285 3.11554 3.11681 1.01183 -1.03296 -1.11198 3.06623 1.02144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000014 0.003167 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.589642e-08 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 2 3 4 5 6 7 16 10 11 17 8 18 19 9 20 21 12 26 27 12 28 29 13 22 23 14 24 25 30 31 15 32 33 15 34 35 36 37 1.3208 1.3148 1.5188 1.498 1.5445 1.5456 1.1042 1.5588 1.5454 1.1104 1.5478 1.1062 1.1067 1.5474 1.1065 1.1065 1.5472 1.1066 1.1098 1.5471 1.1097 1.1066 1.5469 1.1053 1.1092 1.5466 1.1094 1.1063 1.1068 1.1092 1.548 1.1083 1.1074 1.5476 1.1072 1.1076 1.1107 1.1074 -DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 3 2 2 2 2 6 6 7 3 3 3 10 10 11 4 4 4 8 8 18 4 4 4 9 9 20 6 6 6 12 12 26 7 7 7 12 12 28 5 5 5 13 13 22 5 5 5 14 14 24 8 8 8 9 9 30 10 10 10 15 15 32 11 11 11 15 15 34 13 13 13 14 14 36 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 4 5 6 7 16 7 16 16 10 11 17 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 12 26 27 26 27 27 12 28 29 28 29 29 13 22 23 22 23 23 14 24 25 24 25 25 9 30 31 30 31 31 15 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 127.0626 117.0348 115.8931 113.803 109.5696 109.1138 104.9051 111.7007 110.7814 110.5349 110.7892 107.2495 108.6539 111.2723 107.8667 110.9981 110.3603 108.3621 109.7983 110.2366 110.5089 107.5054 110.3466 109.7318 108.3337 110.5711 110.1891 107.5996 111.4363 109.3505 109.5979 110.3947 109.2428 106.7012 111.3971 109.5794 109.3517 109.3215 110.3739 106.7015 112.3768 109.3242 107.1236 111.4476 109.3692 106.9638 112.2121 107.8445 109.4454 109.5096 110.4885 107.1784 111.0194 110.1848 109.2094 110.1813 109.1768 106.9717 111.4341 109.397 109.5013 109.0413 110.3514 107.0076 111.2334 109.9128 108.7066 110.4148 109.2145 107.2556 110.9386 109.2617 110.1296 109.3925 110.2041 106.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 1 4 1 1 1 3 3 3 2 2 2 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 6 7 16 6 7 16 10 11 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 32 33 15 32 33 15 32 33 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 -0.766 178.0689 -58.8851 63.6977 -177.8509 122.1587 -115.2586 3.1928 80.4303 -157.9537 -37.8983 177.5527 56.761 -60.3896 56.522 -64.2698 178.5796 -67.177 172.0313 54.8807 -177.8799 60.0376 -57.1726 -56.5846 -178.6671 64.1227 67.2533 -54.8291 -172.0393 66.9564 -57.3351 -172.9021 -52.2648 -176.5563 67.8767 -174.2379 61.4706 -54.0964 -68.3668 170.9415 54.6654 52.9457 -67.746 175.9779 173.0839 52.3922 -63.8839 -55.6976 -178.02 65.3419 63.9676 -58.3548 -174.9929 -177.3354 60.3422 -56.2959 55.7878 -65.3126 178.0588 177.3742 56.2738 -60.3548 -63.8032 175.0964 58.4678 55.4582 177.8041 -64.9748 177.1771 -60.477 56.7441 -65.7885 56.5574 173.7785 -55.507 -177.8549 64.9453 65.7439 -56.604 -173.8038 -177.1864 60.4656 -56.7341 53.8844 -66.7666 176.2544 176.9926 56.3416 -60.6374 -64.9477 174.4013 57.4223 -55.416 -178.0156 64.8709 64.3089 -58.2907 -175.4041 -177.8587 59.5417 -57.5718 -55.6015 65.0826 -177.8837 65.2579 -174.058 -57.0243 -177.4806 -56.7965 60.2372 56.2663 -64.3403 178.5052 178.576 57.9694 -59.1851 -63.7201 175.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,12,13,14,8,9,10,11,6,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:13.2,15.1/rA:37O1NN2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.277463 0.000000 2.285506 1.274353 0.000000 2.356105 1.462904 2.303010 0.000000 2.647982 2.294212 1.469486 3.638943 0.000000 2.854056 2.405564 3.329668 1.523103 4.507423 0.000000 2.853110 2.405279 3.329397 1.522889 4.507038 2.532431 0.000000 4.238016 3.768740 4.642777 2.511118 5.934994 1.527187 2.956743 0.000000 4.237352 3.768653 4.642774 2.511108 5.934858 2.956675 1.527281 2.531040 0.000000 3.247253 3.083396 2.445078 4.354077 1.529208 4.771735 5.484170 6.259805 6.818334 0.000000 4.039195 3.529376 2.442149 4.686643 1.529096 5.759613 5.417179 7.081331 6.806101 2.537704 0.000000 4.540554 4.229249 5.233739 2.932973 6.512453 2.526873 2.527059 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0.11434 1.17424 0.81426 0.72397 0.60947 0.91296 0.87849 0.89046 0.16587 0.08181 0.15453 1.17425 0.81426 0.72505 0.60201 0.89056 0.87723 0.91100 0.15386 0.07817 0.16550 0.51597 0.20655 0.51713 0.21228 0.51315 0.24418 0.51851 0.26521 0.51848 0.26328 0.51309 0.24431 0.51747 0.25167 0.51711 0.28144 0.51772 0.28648 0.51779 0.27297 0.51910 0.27028 0.51906 0.28118 0.51908 0.28105 0.51905 0.27039 0.51970 0.27226 0.51793 0.27951 0.51781 0.27181 0.52013 0.28038 0.52045 0.28216 0.51723 0.26304 0.51939 0.28755 0.52041 0.27747 0.8097 -0.2691 1.4225 1.6588 -84.1061 -90.3853 -97.4124 -0.5970 3.4956 0.3595 6.5285 0.2493 -6.7778 -0.5970 3.4956 0.3595 8.7077 5.5425 4.4228 2.5079 4.3390 -8.9679 -1.5521 -0.7820 -4.1694 1.2340 -4769.5457 -704.2440 -508.5206 -10.4226 15.9523 -1.4504 0.4735 8.2399 -3.3174 -910.7946 -875.3152 -200.4677 -2.4627 -3.7635 -1.7148 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 0 188.1411999999999 AuxInfo=1/0/N:15,12,13,14,8,9,10,11,6,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:13.2,15.1/rA:37O1NN2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.320822 0.000000 2.359339 1.314785 0.000000 2.423869 1.518841 2.404089 0.000000 2.733832 2.358454 1.497963 3.762775 0.000000 2.946816 2.502759 3.487547 1.544487 4.703151 0.000000 2.981039 2.496663 3.429496 1.545648 4.633053 2.557316 0.000000 4.375576 3.875604 4.779829 2.538604 6.117412 1.547782 2.985872 0.000000 4.398733 3.871362 4.737058 2.539019 6.063222 2.986443 1.547386 2.550378 0.000000 3.202296 3.107117 2.516243 4.475989 1.558844 4.967461 5.596684 6.465298 6.958599 0.000000 4.194700 3.619561 2.450549 4.815526 1.545429 5.925909 5.588874 7.217794 6.943650 2.562494 0.000000 4.719873 4.361861 5.377567 2.974226 6.699681 2.557323 2.556282 1.547213 1.547072 7.298157 7.765827 0.000000 4.372163 3.928163 3.101352 5.007554 2.580492 5.371872 6.338233 6.738794 7.529006 1.546911 2.989013 7.787870 0.000000 5.131179 4.330687 3.035388 5.296953 2.566644 6.250742 6.316983 7.445117 7.499625 2.986696 1.546648 8.210259 2.550210 0.000000 5.405426 4.799194 3.667949 5.853140 3.004717 6.486339 7.073386 7.771251 8.265323 2.557229 2.553592 8.736053 1.548010 1.547572 0.000000 3.287413 2.094959 2.380656 1.104183 3.875236 2.194270 2.192162 2.851967 2.849529 4.654290 4.636584 3.421475 4.894555 4.861263 5.536309 0.000000 2.407570 2.497791 2.130964 3.969987 1.110427 4.938943 4.535733 6.364951 6.057875 2.173749 2.202560 6.746092 3.516202 3.530310 3.984688 4.318225 0.000000 2.603426 2.696542 3.885430 2.164607 4.864835 1.106191 2.815876 2.191743 3.390442 5.021830 6.244195 2.840540 5.660901 6.751569 6.893641 3.087826 4.893398 0.000000 3.275473 2.748707 3.448292 2.183637 4.572832 1.106744 3.512999 2.195636 3.988242 4.549297 5.766310 3.519396 4.700096 5.867416 5.890290 2.500902 5.001462 1.784671 0.000000 3.325484 2.736985 3.345599 2.183625 4.447144 3.512008 1.106507 3.987800 2.195902 5.653985 5.160569 3.518858 6.426259 5.984788 6.942333 2.496687 4.301201 3.817646 4.345596 0.000000 2.643977 2.691734 3.833402 2.165453 4.796978 2.814590 1.106465 3.387604 2.190992 5.661009 5.918842 2.837422 6.607591 6.816015 7.463405 3.086499 4.477141 2.620551 3.817764 1.785775 0.000000 2.646042 2.847414 2.739658 4.149010 2.189084 4.359020 5.284076 5.892246 6.603848 1.105326 3.512474 6.752085 2.205694 3.987689 3.525564 4.535950 2.506689 4.241342 3.940347 5.537388 5.209912 0.000000 3.872607 4.009954 3.445842 5.456603 2.163022 5.967312 6.453231 7.488938 7.880092 1.109249 2.833973 8.257070 2.182096 3.399730 2.836762 5.689470 2.425359 5.907432 5.588191 6.438567 6.411125 1.779788 0.000000 4.763843 4.440357 3.401842 5.754354 2.160989 6.820017 6.453008 8.175814 7.872325 2.840866 1.109398 8.694150 3.398124 2.183792 2.829330 5.678464 2.463162 7.019605 6.656389 6.000093 6.656295 3.839727 2.661629 0.000000 4.416338 3.739466 2.639771 4.752154 2.179587 6.058908 5.274740 7.223069 6.580068 3.516888 1.106298 7.586925 3.991292 2.194042 3.516292 4.504939 2.560178 6.431640 6.066080 4.655414 5.681276 4.343508 3.837364 1.783153 0.000000 5.006134 4.675591 5.610850 3.495681 6.864675 2.180620 3.987331 1.106560 3.513146 7.008457 8.043308 2.193539 7.226847 8.215084 8.375539 3.854804 7.114017 2.511320 2.528555 5.033317 4.208886 6.321093 8.012512 8.969020 8.145812 0.000000 4.983900 4.219570 4.867351 2.822279 6.295542 2.186202 3.405835 1.109764 2.834189 6.689234 7.215852 2.181106 6.747830 7.251485 7.638392 2.688187 6.696054 3.103929 2.508106 4.228973 4.076164 6.257734 7.764443 8.242713 7.179752 1.778165 0.000000 5.004242 4.214455 4.822223 2.821875 6.239212 3.405873 2.185584 2.834934 1.109722 7.187132 6.927450 2.181972 7.570206 7.308713 8.161607 2.684607 6.389948 4.078052 4.228610 2.508137 3.103300 6.960232 8.158079 7.926339 6.499895 3.846275 2.667530 0.000000 5.040924 4.669817 5.548768 3.496375 6.782286 3.988143 2.180326 3.513055 1.106609 7.774378 7.619957 2.193187 8.455896 8.299679 9.148610 3.851902 6.640245 4.212395 5.034042 2.529137 2.511139 7.426872 8.630193 8.492584 7.154625 4.359097 3.845254 1.778174 0.000000 5.825063 5.417610 6.364994 3.975989 7.732557 3.517114 3.516210 2.191067 2.190898 8.335732 8.734735 1.106841 8.737603 9.101261 9.651918 4.247374 7.815677 3.852421 4.361263 4.361159 3.849479 7.803091 9.317444 9.694552 8.512001 2.539910 2.498753 2.500071 2.539365 0.000000 4.588950 4.548644 5.719802 3.390263 6.898837 2.834746 2.832904 2.180279 2.179733 7.427491 8.093657 1.109234 8.081627 8.680661 9.132817 4.099066 6.795069 2.669011 3.846557 3.844808 2.664493 6.768316 8.308465 8.937396 7.961683 2.502255 3.092898 3.093196 2.501260 1.781083 0.000000 4.236804 3.568981 2.820610 4.368613 2.876465 4.624301 5.808094 5.882033 6.848657 2.181754 3.404447 7.024185 1.108306 2.825560 2.178107 4.138849 3.881272 5.068955 3.864268 5.991608 6.193896 2.517453 3.094673 4.081947 4.228397 6.356661 5.795003 6.814572 7.838612 7.914077 7.411014 0.000000 5.030782 4.763871 4.103657 5.816937 3.531418 5.950067 7.191037 7.313115 8.350714 2.182447 3.990642 8.456641 1.107426 3.513817 2.194338 5.775334 4.335705 6.145855 5.167850 7.375130 7.382571 2.545756 2.495456 4.219324 5.037002 7.661758 7.364685 8.439135 9.299802 9.397366 8.689605 1.781218 0.000000 6.139266 5.327736 4.018491 6.236569 3.521018 7.266955 7.157313 8.396719 8.301136 3.996837 2.187334 9.109237 3.514477 1.107181 2.194578 5.720785 4.364973 7.803381 6.908383 6.709158 7.700441 5.040076 4.235327 2.509257 2.530706 9.201961 8.133433 8.028861 9.052812 9.963821 9.623894 3.832759 4.361690 0.000000 5.016082 3.996075 2.716922 4.684990 2.837892 5.633233 5.758873 6.687939 6.792689 3.376886 2.172061 7.485024 2.814773 1.107637 2.179474 4.076287 3.868905 6.280331 5.246646 5.471791 6.397422 4.197120 4.061725 3.089499 2.499727 7.480664 6.378396 6.491924 7.640547 8.308443 8.060049 2.637465 3.829977 1.783331 0.000000 5.897411 5.481173 4.395040 6.680255 3.401476 7.332115 7.821724 8.688300 9.103294 2.837166 2.828608 9.604307 2.182742 2.184053 1.110696 6.462601 4.186006 7.626305 6.769894 7.642542 8.111121 3.853657 2.665515 2.651506 3.840035 9.281170 8.630559 9.065630 9.938085 10.560677 9.924549 3.092303 2.504601 2.514554 3.095069 0.000000 6.281133 5.570277 4.443267 6.449261 4.015475 6.980699 7.748185 8.154896 8.818043 3.516946 3.514960 9.223409 2.191489 2.192056 1.107412 6.001180 5.042230 7.489410 6.277026 7.654054 8.227953 4.370132 3.845222 3.837766 4.360347 8.709627 7.900442 8.612139 9.751961 10.071561 9.702700 2.498047 2.538331 2.533155 2.510730 1.780946 0.000000 1.3637315 0.2647358 0.2579611 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= 190 190 190 190 190 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 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= 9045 NPrTT= 44932 LenC2= 8253 LenP2D= 26993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.81D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -653.805355351171 -653.957783450844 -0.152428099673 -654.006368820903 -0.048585370059 -652.951838678265 1.054530142638 -654.132540168215 -1.180701489950 -654.223411681380 -0.090871513164 -654.253913315863 -0.030501634483 -654.257691624365 -0.003778308501 -654.257910406751 -0.000218782386 -654.257913452466 -0.000003045715 -654.258449811715 -0.000536359250 -654.258450280471 -0.000000468756 -654.258449464626 0.000000815845 -654.258450480470 -0.000001015844 -654.258450527805 -0.000000047335 -654.258450528417 -0.000000000612 -654.258450528486 -0.000000000069 -654.258450528492 -0.000000000005 -654.258450528 18 6.519599828218e+02 -3.665480981258e+03 1.287969568327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18564547e-01 -1.05856850e-01 5.59672808e-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 7 7 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 0.007231508 0.000112671 -0.044573343 0.006543027 -0.002055969 0.016523588 -0.036811219 0.007114124 0.025623802 0.020163844 -0.002285917 -0.002090177 -0.008717043 0.011783296 -0.004087325 0.008319524 -0.011591335 -0.001161201 0.010571659 0.009021873 -0.000386825 0.001458142 -0.001824910 0.002681592 0.001396864 0.001689923 0.002766110 -0.004042455 -0.008808565 -0.003659811 -0.003507519 -0.000657102 0.008612947 0.004256287 -0.000541599 0.000751972 0.000378905 -0.003605485 0.001090952 -0.001201768 0.002718665 0.004509044 -0.002568517 -0.002076947 0.003612760 -0.005437362 0.000698762 0.001183138 0.007896383 -0.000907804 -0.007215097 -0.002093299 0.004688979 -0.005666005 -0.005570053 -0.004050624 0.002237045 -0.004391366 0.004965360 0.002558048 -0.003190704 -0.003652427 -0.006031055 0.005996703 -0.000768328 -0.004683590 -0.004217507 0.002552423 -0.005643034 -0.003985114 0.001171226 -0.006505031 0.004340445 0.005412131 -0.000155992 0.002046176 -0.006595771 -0.001369534 -0.000094516 -0.000929736 0.008342420 0.000091452 0.000342875 0.008403855 0.003608606 0.005912294 -0.000882655 0.006918238 -0.001010415 0.002662669 0.001761394 0.000055786 -0.007698474 0.005128356 -0.001096519 0.004953758 -0.002230840 -0.006858295 -0.002743891 -0.004918597 0.004802368 0.003899878 0.005636144 -0.001229330 0.003945369 -0.006760642 0.001119297 -0.005425643 -0.004005138 -0.003614975 0.005619735 0.044573343 0.007987229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.273185145660 -654.273197846746 -0.000012701086 -654.273197888311 -0.000000041565 -654.273197896449 -0.000000008138 -654.273197949682 -0.000000053232 -654.273197957923 -0.000000008241 -654.273197957964 -0.000000000042 -654.273197957985 -0.000000000021 -654.273197958 8 6.508812503038e+02 -3.629131103489e+03 1.270536843981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13273 0.85890 0.97945 0.96048 1.34180 1.10080 0.84949 0.46791 0.42091 0.20883 1.15964 0.83055 0.88246 0.68043 1.00712 0.98737 0.93851 0.13607 0.33110 0.02758 1.16006 0.82995 0.90179 0.87623 0.84676 0.87914 1.08694 -0.02812 0.26295 0.26450 1.17442 0.81398 0.74164 0.56107 0.78416 0.90247 0.88718 0.01246 0.03092 0.12834 1.17437 0.81406 0.73274 0.61967 0.80779 0.89425 0.88837 0.02754 0.09508 0.10341 1.17428 0.81424 0.72310 0.63345 0.88020 0.86261 0.92384 0.10848 0.12468 0.18863 1.17428 0.81424 0.72342 0.63199 0.86274 0.88221 0.92086 0.08065 0.15521 0.18441 1.17430 0.81427 0.72280 0.62540 0.85726 0.89738 0.89964 0.07544 0.14561 0.17541 1.17430 0.81427 0.72288 0.62535 0.86836 0.88518 0.90090 0.10186 0.11745 0.17630 1.17430 0.81423 0.72379 0.63604 0.91049 0.85648 0.88788 0.19812 0.08134 0.14238 1.17429 0.81420 0.72326 0.64458 0.88992 0.89273 0.87659 0.14556 0.16465 0.09883 1.17430 0.81429 0.72317 0.62785 0.88946 0.85107 0.91358 0.14328 0.05761 0.20008 1.17430 0.81428 0.72288 0.62323 0.89094 0.88778 0.87596 0.13597 0.14988 0.10638 1.17429 0.81428 0.72285 0.62836 0.91017 0.86730 0.87981 0.16563 0.08378 0.15125 1.17431 0.81428 0.72359 0.62113 0.88120 0.87011 0.89934 0.15515 0.08890 0.15449 0.51358 0.23500 0.51123 0.23322 0.50941 0.25911 0.51396 0.27517 0.51396 0.27195 0.50962 0.26065 0.51242 0.25078 0.51245 0.29145 0.51266 0.29716 0.51377 0.27994 0.51438 0.27923 0.51333 0.29117 0.51329 0.29083 0.51433 0.27932 0.51489 0.28149 0.51283 0.29015 0.51297 0.28407 0.51503 0.29079 0.51535 0.29099 0.51220 0.27035 0.51361 0.29937 0.51546 0.28674 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 N N 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 -0.321302 0.019172 -0.080210 -0.036657 -0.157289 -0.433498 -0.430003 -0.387514 -0.386851 -0.425057 -0.424605 -0.394691 -0.381596 -0.397727 -0.382509 0.251417 0.255547 0.231476 0.210870 0.214096 0.229728 0.236795 0.196099 0.190182 0.206291 0.206385 0.195500 0.195876 0.206350 0.203617 0.197020 0.202961 0.194182 0.193661 0.217449 0.187027 0.197807 0.00000 3.64277164e-01 -5.02030950e-02 6.05926979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9259 -0.1276 1.5401 1.8015 -83.2698 -90.7541 -97.8875 -0.5523 3.4564 -0.4122 7.3673 -0.1169 -7.2504 -0.5523 3.4564 -0.4122 12.8661 6.1137 6.7358 3.4674 4.6533 -7.4178 -0.9038 0.7941 -3.4638 1.0394 -4904.1708 -711.0932 -552.8821 -5.1320 5.7394 4.8427 2.7189 -5.5005 -0.4195 -937.7499 -905.4345 -208.3929 -1.5770 -7.1022 0.5863 0 -654.273198 7.706E-9 2.752E-5 5.4774308,-0.0869483,-5.3904825,-0.4106044,2.5697532,-0.3064829 C01 [X(C12H22N2O1)] 0.3642772 -0.0502031 0.605927 @ -0.000017426 -0.000008276 -0.000063510 0.000104413 0.000014016 -0.000042176 -0.000149110 0.000029684 0.000049017 0.000070790 -0.000050759 0.000044093 0.000061153 0.000053673 0.000019475 -0.000022790 -0.000017683 -0.000007075 -0.000000166 0.000060130 -0.000002305 0.000003059 0.000004788 0.000011713 -0.000000312 -0.000001200 0.000020307 -0.000033312 -0.000051254 -0.000031606 -0.000050973 -0.000009563 0.000025688 0.000005427 -0.000001878 -0.000010889 -0.000001102 -0.000011006 0.000027801 0.000023885 0.000011338 0.000007171 -0.000012762 -0.000015278 -0.000010988 -0.000021979 -0.000000741 -0.000004777 -0.000003403 -0.000007271 0.000024753 -0.000000237 0.000018513 0.000009631 0.000015630 0.000015928 -0.000007970 0.000004772 -0.000023690 0.000004727 -0.000003860 -0.000011097 0.000015282 -0.000001123 0.000012491 -0.000009118 0.000015664 -0.000005992 0.000005881 0.000023036 -0.000011664 0.000011202 0.000005889 0.000003088 -0.000002634 0.000007199 0.000007452 -0.000001307 0.000000172 0.000004029 -0.000028575 -0.000000834 -0.000007161 -0.000023139 0.000003126 -0.000002145 0.000006663 -0.000012793 0.000002996 -0.000000878 -0.000007501 0.000006229 0.000017072 -0.000010357 0.000012340 -0.000016651 -0.000000597 0.000013656 -0.000004353 0.000000779 -0.000013143 -0.000008561 -0.000018673 -0.000012125 -0.000022792 0.000018733 -0.000004312 0.000007107 0.000005583 -0.000004115 -0.000008276 188.1411999999999 AuxInfo=1/0/N:15,12,13,14,8,9,10,11,6,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:13.2,15.1/rA:37O1NN2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000164882 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,12,13,14,8,9,10,11,6,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:13.2,15.1/rA:37O1NN2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4571.inp" -scrdir="/scratch/" chk=000164882-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 000164882 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000036 0.030182 0.011342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.4398222318 194 448 194 58 58 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 0 188.1411999999999 AuxInfo=1/0/N:15,12,13,14,8,9,10,11,6,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:13.2,15.1/rA:37O1NN2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.320823 0.000000 2.359339 1.314785 0.000000 2.423869 1.518841 2.404089 0.000000 2.733832 2.358454 1.497963 3.762775 0.000000 2.946816 2.502758 3.487548 1.544487 4.703151 0.000000 2.981039 2.496663 3.429497 1.545648 4.633052 2.557316 0.000000 4.375576 3.875604 4.779830 2.538604 6.117412 1.547782 2.985872 0.000000 4.398733 3.871362 4.737058 2.539019 6.063221 2.986442 1.547386 2.550378 0.000000 3.202296 3.107117 2.516242 4.475988 1.558844 4.967461 5.596684 6.465298 6.958598 0.000000 4.194701 3.619561 2.450549 4.815526 1.545429 5.925909 5.588873 7.217794 6.943649 2.562494 0.000000 4.719873 4.361861 5.377568 2.974227 6.699681 2.557323 2.556283 1.547213 1.547073 7.298157 7.765827 0.000000 4.372163 3.928163 3.101352 5.007553 2.580493 5.371872 6.338232 6.738794 7.529005 1.546910 2.989013 7.787870 0.000000 5.131179 4.330687 3.035387 5.296952 2.566644 6.250742 6.316982 7.445116 7.499625 2.986695 1.546648 8.210258 2.550209 0.000000 5.405426 4.799194 3.667948 5.853140 3.004717 6.486339 7.073386 7.771252 8.265323 2.557228 2.553592 8.736053 1.548011 1.547571 0.000000 3.287414 2.094959 2.380656 1.104183 3.875236 2.194270 2.192162 2.851966 2.849528 4.654290 4.636584 3.421475 4.894555 4.861263 5.536309 0.000000 2.407570 2.497791 2.130964 3.969987 1.110427 4.938943 4.535733 6.364950 6.057874 2.173749 2.202560 6.746092 3.516202 3.530310 3.984688 4.318225 0.000000 2.603427 2.696542 3.885431 2.164607 4.864835 1.106190 2.815876 2.191742 3.390442 5.021830 6.244195 2.840541 5.660900 6.751569 6.893641 3.087826 4.893398 0.000000 3.275473 2.748706 3.448292 2.183637 4.572832 1.106745 3.512999 2.195637 3.988242 4.549296 5.766310 3.519397 4.700096 5.867415 5.890290 2.500902 5.001461 1.784671 0.000000 3.325484 2.736985 3.345599 2.183625 4.447144 3.512008 1.106507 3.987800 2.195902 5.653985 5.160568 3.518859 6.426259 5.984788 6.942334 2.496687 4.301201 3.817646 4.345597 0.000000 2.643977 2.691734 3.833403 2.165453 4.796978 2.814589 1.106465 3.387604 2.190992 5.661008 5.918842 2.837422 6.607591 6.816015 7.463405 3.086499 4.477141 2.620552 3.817765 1.785776 0.000000 2.646042 2.847415 2.739658 4.149010 2.189084 4.359021 5.284077 5.892246 6.603848 1.105326 3.512474 6.752086 2.205694 3.987689 3.525564 4.535951 2.506689 4.241342 3.940347 5.537389 5.209912 0.000000 3.872607 4.009955 3.445842 5.456603 2.163023 5.967312 6.453232 7.488938 7.880092 1.109250 2.833974 8.257071 2.182096 3.399730 2.836762 5.689471 2.425360 5.907433 5.588191 6.438568 6.411126 1.779788 0.000000 4.763843 4.440358 3.401841 5.754354 2.160989 6.820017 6.453008 8.175814 7.872325 2.840867 1.109398 8.694151 3.398124 2.183792 2.829330 5.678465 2.463162 7.019605 6.656389 6.000093 6.656295 3.839727 2.661629 0.000000 4.416338 3.739466 2.639771 4.752154 2.179586 6.058908 5.274740 7.223069 6.580067 3.516887 1.106298 7.586926 3.991292 2.194042 3.516291 4.504939 2.560177 6.431639 6.066080 4.655414 5.681276 4.343508 3.837364 1.783153 0.000000 5.006134 4.675591 5.610851 3.495681 6.864675 2.180620 3.987331 1.106560 3.513146 7.008457 8.043308 2.193539 7.226847 8.215084 8.375540 3.854804 7.114017 2.511320 2.528555 5.033318 4.208886 6.321093 8.012512 8.969020 8.145812 0.000000 4.983901 4.219570 4.867351 2.822279 6.295542 2.186202 3.405836 1.109764 2.834189 6.689234 7.215852 2.181106 6.747829 7.251484 7.638392 2.688187 6.696053 3.103928 2.508106 4.228973 4.076164 6.257734 7.764443 8.242713 7.179752 1.778165 0.000000 5.004242 4.214454 4.822224 2.821875 6.239212 3.405872 2.185584 2.834933 1.109722 7.187132 6.927450 2.181971 7.570205 7.308713 8.161607 2.684607 6.389948 4.078051 4.228610 2.508137 3.103299 6.960232 8.158080 7.926339 6.499895 3.846275 2.667530 0.000000 5.040923 4.669817 5.548768 3.496375 6.782285 3.988142 2.180325 3.513055 1.106610 7.774377 7.619956 2.193187 8.455895 8.299678 9.148610 3.851901 6.640244 4.212396 5.034042 2.529137 2.511139 7.426873 8.630193 8.492583 7.154624 4.359097 3.845254 1.778174 0.000000 5.825063 5.417609 6.364994 3.975989 7.732557 3.517113 3.516210 2.191067 2.190898 8.335731 8.734735 1.106841 8.737603 9.101260 9.651918 4.247373 7.815677 3.852421 4.361263 4.361159 3.849479 7.803092 9.317444 9.694552 8.512001 2.539910 2.498754 2.500070 2.539365 0.000000 4.588950 4.548643 5.719802 3.390262 6.898837 2.834745 2.832904 2.180279 2.179733 7.427491 8.093656 1.109234 8.081627 8.680660 9.132817 4.099066 6.795069 2.669011 3.846557 3.844808 2.664493 6.768316 8.308465 8.937395 7.961683 2.502254 3.092898 3.093196 2.501261 1.781082 0.000000 4.236804 3.568981 2.820610 4.368613 2.876465 4.624301 5.808094 5.882034 6.848656 2.181754 3.404448 7.024185 1.108306 2.825559 2.178107 4.138849 3.881273 5.068954 3.864268 5.991608 6.193897 2.517454 3.094673 4.081947 4.228397 6.356661 5.795003 6.814572 7.838612 7.914077 7.411014 0.000000 5.030782 4.763871 4.103657 5.816936 3.531419 5.950068 7.191037 7.313116 8.350714 2.182447 3.990643 8.456641 1.107426 3.513817 2.194338 5.775334 4.335705 6.145855 5.167850 7.375131 7.382571 2.545756 2.495456 4.219324 5.037002 7.661758 7.364685 8.439135 9.299802 9.397366 8.689605 1.781218 0.000000 6.139266 5.327736 4.018490 6.236569 3.521018 7.266955 7.157312 8.396719 8.301135 3.996836 2.187334 9.109236 3.514477 1.107181 2.194577 5.720785 4.364973 7.803380 6.908383 6.709158 7.700441 5.040075 4.235327 2.509256 2.530705 9.201961 8.133433 8.028861 9.052811 9.963820 9.623894 3.832758 4.361690 0.000000 5.016082 3.996075 2.716922 4.684991 2.837892 5.633234 5.758874 6.687940 6.792689 3.376886 2.172062 7.485025 2.814773 1.107637 2.179474 4.076288 3.868905 6.280332 5.246646 5.471791 6.397422 4.197120 4.061726 3.089499 2.499727 7.480665 6.378397 6.491925 7.640547 8.308444 8.060049 2.637465 3.829977 1.783330 0.000000 5.897412 5.481173 4.395039 6.680255 3.401477 7.332115 7.821724 8.688301 9.103294 2.837166 2.828609 9.604307 2.182743 2.184053 1.110695 6.462601 4.186007 7.626305 6.769894 7.642543 8.111121 3.853657 2.665515 2.651506 3.840035 9.281170 8.630559 9.065630 9.938084 10.560677 9.924550 3.092303 2.504601 2.514553 3.095069 0.000000 6.281133 5.570277 4.443266 6.449260 4.015475 6.980699 7.748185 8.154896 8.818042 3.516945 3.514960 9.223409 2.191488 2.192056 1.107412 6.001180 5.042229 7.489410 6.277026 7.654054 8.227952 4.370132 3.845222 3.837766 4.360347 8.709627 7.900441 8.612139 9.751961 10.071560 9.702699 2.498047 2.538331 2.533154 2.510729 1.780945 0.000000 C12H22N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,12,13,14,8,9,10,11,6,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:13.2,15.1/rA:37O1NN2CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s4;s5;s6;s6;s7;s7;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3637316 0.2647358 0.2579611 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= 9045 NPrTT= 44932 LenC2= 8253 LenP2D= 26993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.81D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -653.832656964516 -653.963589487976 -0.130932523460 -653.844617676384 0.118971811592 -653.355334226462 0.489283449922 -653.355747023025 -0.000412796564 -653.725589896679 -0.369842873654 -653.926507592047 -0.200917695368 -654.192753107967 -0.266245515920 -654.108089191818 0.084663916149 -654.209143942207 -0.101054750390 -654.260926800476 -0.051782858269 -654.272758929570 -0.011832129094 -654.273188664114 -0.000429734544 -654.273201630962 -0.000012966848 -654.273202322146 -0.000000691183 -654.273202490826 -0.000000168681 -654.273202500540 -0.000000009714 -654.273202500891 -0.000000000351 -654.273202500942 -0.000000000051 -654.273202500940 0.000000000002 -654.273202501 20 6.508812352643e+02 -3.629131093414e+03 1.270536833417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616182. 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= 18915 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= 7.89D-15 1.00D-09 XBig12= 2.12D+02 8.09D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 1.49D+02 3.82D+00. 111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 1.59D-01 3.58D-02. 111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 3.77D-05 5.92D-04. 51 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 1.73D-09 4.03D-06. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 9.51D-14 2.97D-08. 1 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 1.32D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 499 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.213 1.902 126.497 3.948 1.394 126.292 268.928 10.352 197.876 36.789 8.976 271.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2311.400S 2017-09-11T22:19:19.000+02:00 -18.75680 -14.14347 -14.02387 -9.94475 -9.92256 -9.89849 -9.89806 -9.89741 -9.89739 -9.89397 -9.88729 -9.88566 -9.88248 -9.88213 -9.88000 -1.03062 -0.85910 -0.77307 -0.74578 -0.70423 -0.67539 -0.66592 -0.66018 -0.60128 -0.55571 -0.54589 -0.53860 -0.51312 -0.49790 -0.48098 -0.44168 -0.43399 -0.42408 -0.41744 -0.41053 -0.39330 -0.39180 -0.38314 -0.37789 -0.36042 -0.34022 -0.33739 -0.33572 -0.32487 -0.32223 -0.31996 -0.31110 -0.30510 -0.29165 -0.28390 -0.27860 -0.27372 -0.26708 -0.25757 -0.25471 -0.22777 -0.21070 -0.20439 -0.07866 0.07187 0.09133 0.09825 0.10073 0.10264 0.11061 0.11260 0.11487 0.11544 0.12393 0.12742 0.12843 0.13438 0.14773 0.15518 0.16422 0.16980 0.17776 0.17955 0.18132 0.18588 0.18934 0.19084 0.19401 0.19638 0.19833 0.20730 0.20982 0.21180 0.21609 0.21938 0.22206 0.22667 0.22900 0.23519 0.24251 0.24434 0.28598 0.28766 0.28862 0.29756 0.30623 0.30835 0.31198 0.31348 0.32164 0.32763 0.33748 0.35269 0.35826 0.36331 0.37089 0.38132 0.39822 0.40426 0.41091 0.42662 0.43476 0.44369 0.45189 0.46341 0.47070 0.47231 0.47833 0.48307 0.48628 0.49777 0.50882 0.52002 0.54632 0.59232 0.64250 0.67552 0.68452 0.69262 0.71574 0.71975 0.74270 0.74474 0.75567 0.78918 0.80426 0.85707 0.86473 0.87339 0.92460 0.92909 0.95454 0.96460 0.97156 0.99285 1.00549 1.01794 1.02758 1.04118 1.06743 1.07646 1.10814 1.10885 1.11956 1.12449 1.13465 1.15609 1.17049 1.17650 1.17836 1.18795 1.19286 1.20921 1.22119 1.25155 1.31250 1.33858 1.37527 1.40143 1.43128 1.43332 1.48824 1.53770 1.75814 22.45500 22.47601 22.58355 22.59314 22.60607 22.61437 22.66050 22.66532 22.66816 22.67102 22.68135 22.68923 31.33974 31.54899 41.56158 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 N N 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 -0.321318 0.019188 -0.080202 -0.036700 -0.157358 -0.433518 -0.429949 -0.387451 -0.386843 -0.424997 -0.424582 -0.394767 -0.381617 -0.397711 -0.382532 0.251435 0.255573 0.231481 0.210873 0.214081 0.229718 0.236785 0.196086 0.190174 0.206288 0.206375 0.195488 0.195878 0.206349 0.203630 0.197040 0.202959 0.194184 0.193655 0.217449 0.187035 0.197820 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 O N N C C C C C C C C C C C C -0.321318 0.019188 -0.080202 0.214735 0.098215 0.008836 0.013851 0.014412 0.015384 0.007873 -0.028119 0.005903 0.015526 0.013394 0.002323 0.00000 3.67808895e-01 5.96727402e-02 -6.02921840e-01 1.83213131e+02 1.90150777e+00 1.26497188e+02 3.94759642e+00 1.39424624e+00 1.26291921e+02 -0.0005 -0.0003 0.0008 3.9615 8.9360 22.2849 32.4048 57.5127 69.1917 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 28.1555 57.2023 68.6109 83.6152 117.1038 175.1443 210.0074 217.5913 219.8933 261.8197 296.3234 309.6308 349.9348 381.3395 395.0702 429.5561 465.8372 472.7489 490.3725 501.5334 631.1797 674.1062 710.6845 776.8954 781.8102 789.0034 808.4262 826.6421 846.5175 862.7501 868.0468 889.0837 897.5462 904.9104 925.8821 930.6441 944.9798 998.9757 1011.7803 1047.5774 1051.1507 1051.6541 1056.7540 1077.2902 1088.1842 1112.4813 1115.4293 1129.9882 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