Gaussian 09 GINC-KIMIK2064 CBGUSER 000295015 EM64L-G09RevD.01 16-Apr-2018 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 212.16259999999988 0 1 AuxInfo=1/0/N:14,17,16,15,8,4,5,12,11,10,9,7,6,13,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s4;;s9;s6s9;s7s10;s1s2s3;s8;s7;s9;s10;s4;s4;s5;s5;s8;s8;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26837.inp" -scrdir="/scratch/" chk=000295015.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 000295015 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 14 14 14 15 15 15 16 16 16 17 17 17 13 5 13 26 6 13 27 5 8 18 19 20 21 7 11 12 15 14 22 23 10 11 16 12 17 24 25 28 29 30 31 32 33 34 35 36 37 38 39 1.2193 1.4885 1.4265 1.0193 1.4357 1.4182 1.0207 1.5349 1.5337 1.1087 1.1087 1.1129 1.1184 1.4182 1.4027 1.3993 1.4964 1.5269 1.1082 1.1069 1.4108 1.3991 1.4952 1.4006 1.4953 1.0969 1.0899 1.0964 1.0959 1.0963 1.0995 1.0988 1.0985 1.0988 1.0988 1.0991 1.0992 1.0993 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 6 6 13 5 5 5 8 8 18 2 2 2 4 4 20 3 3 7 6 6 12 4 4 4 14 14 22 10 10 11 9 9 12 6 6 9 7 7 10 1 1 2 8 8 8 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 26 26 13 27 27 8 18 19 18 19 19 4 20 21 20 21 21 7 11 11 12 15 15 14 22 23 22 23 23 11 16 16 12 17 17 9 24 24 10 25 25 2 3 3 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.6022 113.4862 118.3574 124.691 115.4561 118.3951 112.9258 109.9315 108.8476 110.2493 109.6662 104.9014 113.5148 106.9032 108.5273 111.1365 109.6635 106.8311 118.697 121.3128 119.961 118.4325 122.1964 119.3711 111.5798 109.8533 110.1814 109.6577 109.4935 105.9164 119.6375 120.9805 119.382 119.1548 121.0379 119.8072 120.8614 119.7445 119.3917 121.9504 118.9396 119.1098 121.9688 124.4561 113.524 111.6774 111.2607 111.6693 107.402 107.2423 107.3458 111.9226 111.6773 111.5804 106.2419 106.3737 108.7494 111.275 112.4568 111.2107 107.1309 107.5334 106.9667 111.1766 111.1286 112.65 107.3745 107.1295 107.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 26 26 26 5 5 26 26 13 13 27 27 6 6 27 27 8 8 8 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 3 3 11 11 3 3 7 7 6 6 15 15 6 6 6 12 12 12 4 4 4 22 22 22 23 23 23 11 11 16 16 10 10 16 16 10 10 10 11 11 11 9 9 17 17 9 9 9 12 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 13 13 13 13 6 6 6 6 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 4 20 21 4 20 21 1 3 1 3 7 11 7 11 1 2 1 2 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 12 15 12 15 9 24 9 24 10 25 10 25 31 32 33 31 32 33 28 29 30 28 29 30 28 29 30 12 17 12 17 6 24 6 24 34 35 36 34 35 36 7 25 7 25 37 38 39 37 38 39 88.1245 -148.9717 -34.0736 -54.7013 68.2025 -176.8994 15.0101 -167.4833 155.9783 -26.5151 166.1934 -15.7738 0.2484 178.2812 5.0809 -172.3538 170.6469 -6.7878 72.974 -47.5684 -165.4603 -50.6059 -171.1483 70.9598 -164.988 74.4695 -43.4223 178.9416 57.1098 -59.208 -57.6541 -179.4859 64.1963 57.3649 -64.467 179.2152 177.4953 -2.4986 -0.5648 179.4413 -177.6834 2.8909 0.3248 -179.1009 0.3843 -179.7806 -179.6217 0.2134 -176.7189 -57.745 64.2054 3.2873 122.2612 -115.7884 59.8645 179.8645 -60.2124 -178.1907 -58.1907 61.7324 -62.3822 57.6178 177.5409 -0.2963 179.839 179.6963 -0.1684 0.1119 179.5396 -179.8808 -0.4531 60.389 -179.4136 -59.4722 -119.6183 0.579 120.5205 0.0446 -179.7902 179.9111 0.0762 -59.4209 60.1191 -179.6803 120.7153 -119.7447 0.4558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9250 LenP2D= 29260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.23D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00266 0.00306 0.00345 0.00409 0.00556 0.00810 0.00828 0.00842 0.01100 0.01303 0.01455 0.01479 0.01515 0.01590 0.01770 0.01939 0.02018 0.02070 0.02089 0.02151 0.03470 0.03575 0.04181 0.04771 0.04845 0.05298 0.05487 0.05534 0.05581 0.06990 0.07161 0.07169 0.07181 0.07199 0.07254 0.08364 0.08548 0.09647 0.12189 0.12373 0.12736 0.15610 0.15962 0.15978 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16030 0.16078 0.16147 0.16293 0.21694 0.21883 0.22175 0.22286 0.23092 0.23210 0.23975 0.24863 0.24996 0.25031 0.25057 0.25132 0.25942 0.29250 0.29728 0.29904 0.31865 0.32283 0.32631 0.32771 0.32815 0.32839 0.32870 0.32967 0.33024 0.33657 0.33717 0.33762 0.33778 0.33787 0.33798 0.33817 0.33836 0.33869 0.34031 0.34066 0.34091 0.34166 0.34597 0.34853 0.36193 0.39113 0.40726 0.41605 0.41949 0.43288 0.44211 0.44497 0.44903 0.45509 0.47537 0.54302 0.79294 RFO step: Lambda=-1.36206660D-08. 1 2 0.00132210 0.00000070 0.00000040 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.39774 2.78162 2.64438 1.92831 2.69289 2.65752 1.92928 2.92409 2.92022 2.09267 2.09691 2.09426 2.08534 2.69972 2.68021 2.67002 2.87372 2.91788 2.09792 2.09703 2.69511 2.67038 2.87058 2.67402 2.86961 2.06350 2.07443 2.09010 2.08912 2.09069 2.08352 2.09760 2.09731 2.09266 2.08367 2.09307 2.09314 2.09281 2.08569 2.11140 2.06334 2.10469 2.24036 2.00317 2.03961 1.99079 1.89756 1.88490 1.91868 1.90495 1.86239 1.98763 1.89704 1.85511 1.91917 1.91423 1.88733 2.04881 2.14209 2.09229 2.05896 2.12046 2.10377 1.96738 1.90738 1.91071 1.91141 1.90255 1.86141 2.09032 2.10685 2.08602 2.06411 2.11626 2.10281 2.11408 2.06728 2.10183 2.14662 2.06423 2.07234 2.13183 2.17609 1.97524 1.93540 1.94737 1.93636 1.88256 1.87766 1.88178 1.92977 1.96077 1.96019 1.86308 1.86415 1.88054 1.94746 1.93978 1.94716 1.88287 1.86096 1.88197 1.94999 1.94956 1.94118 1.85923 1.87960 1.88020 1.72506 -2.41222 -0.38447 -1.32408 0.82183 2.84958 0.03776 -3.11073 3.08471 -0.06378 -3.12681 0.01387 0.02456 -3.11794 -0.01598 3.13272 3.11567 -0.01882 1.11858 -1.01520 -3.08844 -1.02929 3.12012 1.04688 -3.04375 1.10566 -0.96759 3.11535 0.98568 -1.04710 -1.03150 3.12202 1.08923 1.00562 -1.12405 3.12635 3.14108 -0.00009 0.00037 -3.14080 -3.14035 0.00190 0.00031 -3.14062 -0.00067 -3.14148 3.14051 -0.00031 -3.13710 -1.05768 1.06571 0.00493 2.08434 -2.07545 1.04282 -3.14136 -1.04270 -3.11298 -1.01397 1.08469 -1.08254 1.01647 3.11513 0.00044 -3.14140 3.14011 -0.00173 -0.00073 3.14020 -3.14042 0.00050 1.02539 3.12785 -1.05424 -2.11812 -0.01566 2.08544 0.00027 3.14108 -3.14108 -0.00027 -1.05739 1.02337 3.12481 2.08396 -2.11847 -0.01703 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00152 0.00158 0.00158 0.00054 0.00060 0.00059 -0.00061 -0.00052 0.00040 0.00049 0.00057 0.00056 0.00034 0.00033 -0.00033 -0.00042 -0.00009 -0.00018 0.00062 0.00048 0.00047 0.00066 0.00052 0.00052 0.00059 0.00045 0.00044 0.00030 0.00028 0.00032 0.00024 0.00022 0.00026 0.00029 0.00027 0.00030 0.00006 0.00007 0.00007 0.00008 -0.00001 -0.00015 -0.00002 -0.00016 -0.00009 0.00002 -0.00009 0.00001 -0.00018 -0.00018 -0.00021 -0.00018 -0.00018 -0.00020 -0.00016 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 -0.00014 -0.00013 -0.00013 0.00002 -0.00001 0.00005 0.00002 -0.00003 0.00012 -0.00007 0.00009 0.00002 0.00002 0.00005 0.00006 0.00006 0.00008 0.00004 -0.00006 0.00007 -0.00003 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 2.39767 2.78161 2.64443 1.92831 2.69284 2.65759 1.92928 2.92407 2.92025 2.09267 2.09690 2.09428 2.08533 2.69975 2.68020 2.67002 2.87374 2.91787 2.09793 2.09703 2.69511 2.67040 2.87060 2.67404 2.86962 2.06350 2.07444 2.09011 2.08912 2.09071 2.08352 2.09762 2.09731 2.09267 2.08367 2.09308 2.09315 2.09281 2.08569 2.11142 2.06343 2.10466 2.24034 2.00324 2.03956 1.99071 1.89755 1.88496 1.91870 1.90493 1.86243 1.98756 1.89718 1.85501 1.91917 1.91427 1.88731 2.04885 2.14207 2.09226 2.05896 2.12045 2.10378 1.96739 1.90735 1.91068 1.91143 1.90257 1.86141 2.09032 2.10685 2.08601 2.06410 2.11627 2.10281 2.11410 2.06731 2.10178 2.14663 2.06422 2.07233 2.13188 2.17608 1.97520 1.93540 1.94736 1.93636 1.88258 1.87766 1.88178 1.92976 1.96079 1.96018 1.86308 1.86418 1.88052 1.94746 1.93977 1.94716 1.88288 1.86094 1.88199 1.95000 1.94955 1.94117 1.85922 1.87962 1.88021 1.72658 -2.41064 -0.38289 -1.32354 0.82242 2.85017 0.03715 -3.11126 3.08511 -0.06329 -3.12624 0.01443 0.02490 -3.11761 -0.01630 3.13230 3.11558 -0.01900 1.11919 -1.01472 -3.08797 -1.02863 3.12065 1.04739 -3.04317 1.10611 -0.96715 3.11565 0.98597 -1.04679 -1.03125 3.12225 1.08949 1.00591 -1.12377 3.12666 3.14114 -0.00002 0.00044 -3.14072 -3.14035 0.00175 0.00030 -3.14079 -0.00076 -3.14147 3.14041 -0.00030 -3.13728 -1.05787 1.06550 0.00475 2.08416 -2.07566 1.04266 -3.14151 -1.04285 -3.11314 -1.01413 1.08453 -1.08268 1.01633 3.11500 0.00045 -3.14141 3.14016 -0.00171 -0.00076 3.14032 -3.14049 0.00059 1.02541 3.12787 -1.05419 -2.11806 -0.01560 2.08552 0.00031 3.14102 -3.14101 -0.00031 -1.05735 1.02340 3.12484 2.08396 -2.11847 -0.01703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.004783 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.636594e-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 R39 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 14 14 14 15 15 15 16 16 16 17 17 17 13 5 13 26 6 13 27 5 8 18 19 20 21 7 11 12 15 14 22 23 10 11 16 12 17 24 25 28 29 30 31 32 33 34 35 36 37 38 39 1.2688 1.472 1.3993 1.0204 1.425 1.4063 1.0209 1.5474 1.5453 1.1074 1.1096 1.1082 1.1035 1.4286 1.4183 1.4129 1.5207 1.5441 1.1102 1.1097 1.4262 1.4131 1.519 1.415 1.5185 1.092 1.0977 1.106 1.1055 1.1063 1.1026 1.11 1.1098 1.1074 1.1026 1.1076 1.1076 1.1075 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 6 6 13 5 5 5 8 8 18 2 2 2 4 4 20 3 3 7 6 6 12 4 4 4 14 14 22 10 10 11 9 9 12 6 6 9 7 7 10 1 1 2 8 8 8 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 26 26 13 27 27 8 18 19 18 19 19 4 20 21 20 21 21 7 11 11 12 15 15 14 22 23 22 23 23 11 16 16 12 17 17 9 24 24 10 25 25 2 3 3 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.9742 118.2208 120.59 128.3634 114.7733 116.8611 114.0637 108.7224 107.9968 109.9325 109.1458 106.7072 113.8827 108.6924 106.29 109.9602 109.6772 108.1358 117.3883 122.7326 119.8791 117.9695 121.4936 120.537 112.7223 109.2846 109.4758 109.5157 109.0082 106.6507 119.7664 120.7136 119.52 118.265 121.253 120.482 121.1278 118.4462 120.426 122.9923 118.2716 118.7361 122.1448 124.6808 113.1731 110.8901 111.5759 110.9453 107.8629 107.5821 107.8178 110.5679 112.3441 112.3104 106.7467 106.8077 107.7473 111.5814 111.141 111.5638 107.8807 106.6253 107.8289 111.7263 111.7013 111.2217 106.5258 107.6933 107.7273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 26 26 26 5 5 26 26 13 13 27 27 6 6 27 27 8 8 8 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 3 3 11 11 3 3 7 7 6 6 15 15 6 6 6 12 12 12 4 4 4 22 22 22 23 23 23 11 11 16 16 10 10 16 16 10 10 10 11 11 11 9 9 17 17 9 9 9 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 13 13 13 13 6 6 6 6 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 4 20 21 4 20 21 1 3 1 3 7 11 7 11 1 2 1 2 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 12 15 12 15 9 24 9 24 10 25 10 25 31 32 33 31 32 33 28 29 30 28 29 30 28 29 30 12 17 12 17 6 24 6 24 34 35 36 34 35 36 7 25 7 25 37 38 39 37 38 98.8386 -138.21 -22.0284 -75.8642 47.0873 163.2688 2.1633 -178.2319 176.7408 -3.6544 -179.1529 0.7949 1.4074 -178.6449 -0.9153 179.4916 178.5145 -1.0786 64.0898 -58.1665 -176.9549 -58.9737 178.77 59.9816 -174.3943 63.3494 -55.4389 178.4962 56.4754 -59.9947 -59.1005 178.8786 62.4085 57.6178 -64.403 179.1269 179.9706 -0.0052 0.0213 -179.9545 -179.9285 0.1091 0.018 -179.9444 -0.0383 -179.9938 179.9377 -0.0178 -179.7426 -60.6007 61.0604 0.2822 119.4241 -118.9148 59.749 -179.9868 -59.7423 -178.3607 -58.0965 62.148 -62.025 58.2392 178.4837 0.0249 -179.989 179.9149 -0.0991 -0.0416 179.9201 -179.9328 0.0289 58.7506 179.2125 -60.4034 -121.3593 -0.8973 119.4868 0.0153 179.9706 -179.9708 -0.0155 -60.5839 58.6347 179.0385 119.4019 -121.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:14,17,16,15,8,4,5,12,11,10,9,7,6,13,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s4;;s9;s6s9;s7s10;s1s2s3;s8;s7;s9;s10;s4;s4;s5;s5;s8;s8;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315916 0.000000 2.335493 2.379321 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0.39548 1.15925 0.83108 0.82733 0.73838 0.93371 0.97034 1.17712 0.12987 0.16160 0.46536 1.15911 0.83118 0.81624 0.75784 0.96775 0.97296 1.18032 0.17818 0.15974 0.48880 1.17429 0.81423 0.72695 0.59972 0.90287 0.88379 0.87782 0.14929 0.13110 0.09303 1.17433 0.81424 0.72968 0.64947 0.82855 0.88935 0.90614 0.10003 0.19145 0.12424 1.17436 0.81393 0.76030 0.34832 0.80118 0.95731 0.82526 -0.07823 -0.10558 0.19969 1.17429 0.81395 0.74929 0.36873 0.92045 0.88699 0.81173 -0.10503 -0.14545 0.21046 1.17429 0.81430 0.72633 0.58909 0.89256 0.88281 0.88580 0.13040 0.13844 0.10090 1.17435 0.81385 0.75389 0.39570 0.92359 0.90360 0.77590 -0.16440 -0.15281 0.19849 1.17433 0.81391 0.75362 0.37317 0.89790 0.92319 0.78880 -0.11810 -0.17701 0.19493 1.17430 0.81392 0.74764 0.56891 0.94010 0.92842 0.78084 0.13551 0.24039 0.23980 1.17435 0.81393 0.75052 0.54355 0.91814 0.93083 0.78587 0.22948 0.25868 0.26440 1.17445 0.81436 0.79207 0.14010 0.85869 0.86522 0.78432 0.08386 0.06187 0.15993 1.17422 0.81435 0.72625 0.67715 0.91329 0.92170 0.88511 0.20637 0.22529 0.15467 1.17415 0.81428 0.72212 0.73035 0.93562 0.89256 0.92255 0.29723 0.16875 0.21060 1.17416 0.81427 0.72399 0.72420 0.93761 0.89009 0.92217 0.25259 0.17271 0.22186 1.17416 0.81427 0.72372 0.72402 0.88981 0.93705 0.92218 0.16624 0.25553 0.22748 0.51100 0.26692 0.51212 0.29031 0.51251 0.27961 0.50296 0.24145 0.51427 0.28529 0.51720 0.30807 0.50450 0.18965 0.52189 0.23995 0.50313 0.22937 0.49911 0.19240 0.51416 0.26909 0.51524 0.26600 0.51409 0.27053 0.51255 0.23996 0.51205 0.26021 0.51260 0.26223 0.51204 0.26643 0.51369 0.24341 0.51176 0.26549 0.51194 0.26473 0.51178 0.26391 0.51550 0.25406 -1.5496 -3.0635 -0.9050 3.5504 -87.9458 -97.6133 -108.7719 3.4450 -0.7397 -2.5817 10.1645 0.4971 -10.6615 3.4450 -0.7397 -2.5817 2.7787 -3.7411 4.2678 16.6710 7.0366 2.0667 5.1181 7.2036 1.9553 -1.4595 -7277.8646 -1214.5518 -541.0398 -54.9614 -94.2104 -40.7429 23.3476 -39.3896 28.3133 -1409.9648 -1383.4369 -299.9830 15.9551 -10.4346 -0.9399 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 0 212.16259999999988 AuxInfo=1/0/N:14,17,16,15,8,4,5,12,11,10,9,7,6,13,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s4;;s9;s6s9;s7s10;s1s2s3;s8;s7;s9;s10;s4;s4;s5;s5;s8;s8;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336124 0.000000 2.370277 2.341928 0.000000 3.688808 2.530874 4.591837 0.000000 2.838548 1.471971 3.724470 1.547361 0.000000 3.013659 3.721772 1.425018 5.842386 5.026282 0.000000 4.419665 4.749154 2.438173 6.938482 6.159957 1.428629 0.000000 4.840940 3.136024 5.093905 1.545315 2.594672 6.407963 7.272855 0.000000 4.268794 5.842687 3.784547 7.662215 6.915596 2.465888 2.860658 8.464032 0.000000 5.358170 6.554838 4.278838 8.536435 7.787439 2.854450 2.485159 9.147431 1.426193 0.000000 2.919551 4.438822 2.495589 6.288184 5.505703 1.418305 2.464020 7.107980 1.413105 2.456013 0.000000 5.379330 6.064161 3.723045 8.187634 7.429186 2.435303 1.412916 8.590755 2.438789 1.415033 2.797907 0.000000 1.268828 1.399346 1.406300 3.450747 2.499004 2.548708 3.788706 4.266875 4.477598 5.289816 3.066113 4.976801 0.000000 5.970071 4.561803 6.328018 2.572059 3.966812 7.540975 8.376394 1.544075 9.456948 10.146391 8.161308 9.631733 5.533666 0.000000 5.207352 4.828904 2.878757 7.039517 6.300187 2.573597 1.520707 7.067955 4.381204 3.869332 3.868560 2.547998 4.265643 8.184064 0.000000 4.894521 6.832478 5.028990 8.402969 7.706453 3.848466 4.379545 9.374794 1.519047 2.560184 2.533715 3.842302 5.433239 10.292176 5.900174 0.000000 6.775671 8.069940 5.796876 10.010476 9.283726 4.372828 3.866388 10.630560 2.566553 1.518532 3.856866 2.547207 6.790062 11.581905 5.090659 2.989894 0.000000 3.332118 2.774917 4.384219 1.107391 2.172711 5.471066 6.607063 2.186573 7.086070 8.003303 5.773936 7.761365 3.281362 2.817105 6.867688 7.746998 9.431538 0.000000 4.346988 3.454490 5.570042 1.109636 2.164857 6.789823 7.949991 2.178087 8.474577 9.437951 7.111447 9.172354 4.328208 2.794012 8.106135 9.089859 10.895454 1.778798 0.000000 3.745412 2.107247 4.391134 2.189356 1.108232 5.742740 6.781209 2.838580 7.729302 8.539120 6.321821 8.093859 3.302812 4.266355 6.760342 8.563478 10.043252 3.094034 2.521661 0.000000 2.380630 2.072605 3.918993 2.182199 1.103514 5.046275 6.319198 3.535026 6.625687 7.646482 5.252232 7.478829 2.542384 4.750558 6.695495 7.233026 9.099383 2.502422 2.462702 1.790881 0.000000 5.420562 3.466945 5.587750 2.180287 2.815183 6.973853 7.792791 1.110173 9.135459 9.786970 7.751488 9.159915 4.774019 2.182191 7.463363 10.089008 11.292169 3.099188 2.535239 2.605838 3.807329 0.000000 4.669558 2.822498 4.435221 2.182409 2.845296 5.723515 6.442202 1.109698 7.886420 8.434366 6.569285 7.770124 3.878301 2.175260 6.121287 8.918207 9.908383 2.535045 3.095384 3.189284 3.854955 1.780425 0.000000 2.174854 4.137899 2.719462 5.732380 4.966483 2.163187 3.443576 6.740954 2.179934 3.449887 1.091957 3.889729 2.745920 7.770763 4.734571 2.741081 4.743231 5.189072 6.443297 5.832926 4.540848 7.399679 6.359736 0.000000 6.420108 6.909218 4.596272 9.060227 8.319775 3.426589 2.161170 9.337712 3.431825 2.168173 3.895648 1.097742 5.921745 10.358203 2.727181 4.724394 2.735090 8.663565 10.077736 8.932833 8.445197 9.874520 8.449274 4.987453 0.000000 3.246149 1.020415 2.507441 2.974947 2.151388 3.927678 4.689673 3.066907 6.257791 6.773692 4.902891 6.078670 2.110148 4.521590 4.446633 7.395048 8.288655 3.336971 3.958292 2.441246 2.979977 3.256204 2.499564 4.801267 6.802929 0.000000 3.244067 2.447334 1.020931 4.748741 3.918985 2.071766 2.533279 4.953167 4.537300 4.776845 3.370011 3.939057 2.077834 6.218957 2.382168 5.885315 6.265717 4.690016 5.784050 4.416461 4.353405 5.338894 4.158699 3.721180 4.627715 2.177463 0.000000 5.804284 4.740926 6.217329 2.836105 4.290887 7.295736 8.137404 2.196680 9.038095 9.739797 7.814719 9.305927 5.472966 1.106034 8.063623 9.807915 11.122324 2.630179 3.153098 4.829970 4.951935 3.107632 2.537903 7.424953 10.043696 4.799370 6.207089 0.000000 6.839454 5.229771 6.897157 3.536826 4.791816 8.115240 8.806963 2.204942 10.135249 10.709020 8.860995 10.079391 6.261747 1.105513 8.440574 11.061172 12.136087 3.832538 3.811701 4.963377 5.676860 2.530624 2.523433 8.571175 10.719270 4.991155 6.642646 1.787623 0.000000 6.430816 5.157660 7.093653 2.837032 4.276449 8.321024 9.251934 2.197616 10.154320 10.940374 8.839637 10.502733 6.147701 1.106347 9.132679 10.891007 12.379407 3.179860 2.604971 4.471462 4.920311 2.547632 3.103282 8.340440 11.277624 5.240506 7.060463 1.785099 1.787364 0.000000 6.264712 5.921641 3.965122 8.106035 7.392789 3.479977 2.169388 8.060465 4.868068 4.047126 4.633402 2.632438 5.360187 9.126244 1.102550 6.363302 5.010759 7.920967 9.181789 7.826783 7.796974 8.442014 7.074213 5.594077 2.344319 5.494637 3.477206 8.986457 9.311946 10.106874 0.000000 5.198852 4.548093 2.890286 6.904511 5.998799 2.922488 2.197293 6.923048 4.917370 4.536227 4.256976 3.292614 4.168915 8.168672 1.110002 6.409281 5.785833 6.900713 7.936197 6.295627 6.421819 7.163792 6.026340 5.007952 3.500490 4.083692 2.226670 8.193934 8.417785 9.071920 1.775667 0.000000 5.197907 4.546429 2.895824 6.511945 5.982505 2.924891 2.196755 6.369305 4.915817 4.532913 4.257928 3.289181 4.167914 7.373179 1.109846 6.408083 5.781134 6.318288 7.610042 6.477351 6.508737 6.816214 5.357081 5.010377 3.495397 4.060011 2.251936 7.224232 7.554048 8.371446 1.776245 1.793014 0.000000 5.631674 7.547369 5.722300 8.961833 8.416793 4.512175 4.902536 9.884883 2.184327 2.881270 3.281559 4.210701 6.160541 10.679692 6.395786 1.107386 2.944357 8.209114 9.656462 9.334905 7.979850 10.675165 9.402745 3.525491 4.974481 8.086145 6.545016 10.097486 11.427577 11.299062 6.767973 7.044853 6.815508 0.000000 4.336994 6.478468 4.986228 7.840580 7.174074 4.037993 4.875874 8.939103 2.175199 3.475577 2.620799 4.613949 5.098112 9.830277 6.373042 1.102632 4.080871 7.171118 8.429078 8.052826 6.586264 9.658707 8.601965 2.362973 5.588261 7.163861 5.937016 9.351121 10.672806 10.338675 6.980431 6.797643 6.793696 1.786592 0.000000 5.616888 7.534937 5.709604 9.233056 8.412941 4.503353 4.900887 10.233267 2.184276 2.891984 3.270645 4.216816 6.147851 11.224741 6.394318 1.107607 2.967765 8.646096 9.896816 9.195744 7.893232 10.884368 9.783484 3.507843 4.984600 8.086075 6.528072 10.792686 11.997809 11.807767 6.769368 6.812239 7.042513 1.776220 1.786181 0.000000 7.084462 8.509865 6.301466 10.251743 9.660506 4.897356 4.523350 10.893550 2.904095 2.185878 4.232950 3.283447 7.202707 11.728540 5.776349 2.974796 1.107641 9.571571 11.112689 10.499776 9.449863 11.637328 10.193779 5.007948 3.502160 8.780155 6.831585 11.174451 12.300190 12.513160 5.727566 6.572326 6.318357 2.519493 4.035505 3.111320 0.000000 7.079200 8.512911 6.302049 10.502728 9.670385 4.897316 4.531803 11.226510 2.890919 2.185433 4.223914 3.294402 7.202706 12.242203 5.790444 2.946995 1.107468 9.959879 11.334493 10.391172 9.387408 11.846890 10.562637 4.994184 3.520865 8.796585 6.830682 11.819987 12.848556 12.989024 5.744810 6.339806 6.579072 3.049354 4.015075 2.515130 1.775163 0.000000 7.530060 8.589701 6.260309 10.613746 9.885026 4.871389 4.055324 11.107762 3.481149 2.176567 4.632484 2.642798 7.389545 12.063824 5.022022 4.081515 1.103700 10.075192 11.550873 10.597772 9.796353 11.736905 10.309334 5.608116 2.363816 8.688375 6.572384 11.627036 12.536846 12.918222 4.704187 5.743220 5.743105 4.014090 5.163892 4.028775 1.785529 1.785775 0.000000 0.9466350 0.1723118 0.1574500 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= 204 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9195 LenP2D= 29002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.010832384930 -730.014458457783 -0.003626072853 -730.317945181414 -0.303486723630 -730.303181973379 0.014763208035 -730.444319333482 -0.141137360103 -730.468731810433 -0.024412476951 -730.469480056807 -0.000748246374 -730.469678763784 -0.000198706977 -730.469690329318 -0.000011565535 -730.469691844678 -0.000001515359 -730.469800402247 -0.000108557570 -730.469800542298 -0.000000140051 -730.469800527038 0.000000015261 -730.469800589215 -0.000000062178 -730.469800594813 -0.000000005597 -730.469800595183 -0.000000000370 -730.469800595177 0.000000000005 -730.469800595181 -0.000000000004 -730.469800595 18 7.272762270125e+02 -4.046954759429e+03 1.415559705859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09641349e-01 -1.20527174e+00 -3.56069560e-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 39 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007824600 0.062747261 0.004565660 0.003278875 0.012967583 -0.006983527 0.002575005 0.003889042 0.004481762 -0.000396260 0.004118597 -0.000045478 0.004697107 0.004507045 0.014180434 -0.014171405 -0.005863694 -0.000364236 -0.000149493 -0.001500474 0.000372909 -0.001406904 -0.000172193 0.001142546 -0.002617676 -0.000538003 0.000963743 0.005324441 -0.002236591 -0.000895338 -0.005375181 0.012009649 -0.000990272 0.000103280 0.000856292 0.000143765 -0.013244476 -0.067814349 -0.000981879 -0.003090998 -0.003813917 -0.004073067 -0.001888929 -0.007653766 0.001258736 0.001115906 0.009120799 -0.000687363 0.008175227 0.002156461 -0.001559943 0.001326304 -0.001252616 0.001206287 -0.002026020 -0.001092006 0.001147246 -0.000220561 0.002031337 -0.003599840 0.001285051 -0.010692051 -0.003525544 -0.000143682 0.000807789 0.001070139 0.001644260 -0.001873930 -0.000988591 0.002902897 -0.004591900 -0.000147253 0.002799903 -0.003603785 -0.000074097 0.002042544 -0.006331043 0.000659103 -0.002064254 0.000418966 0.000494764 0.004860427 0.001394311 -0.003897365 -0.003831038 -0.004974440 -0.002595110 -0.003493197 0.005162859 0.001807768 0.002536767 0.000158243 -0.000590521 -0.004688961 -0.002180055 0.005005220 -0.005927891 -0.003705962 -0.003476360 0.003982869 0.001723310 -0.004339269 -0.003278553 0.000115419 0.000505404 0.005100963 0.002125557 0.002201375 0.002231565 0.003853533 -0.003963025 0.003383196 0.004311664 0.002346491 0.000824291 -0.004584942 0.000224725 0.067814349 0.009579688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.480790007535 -730.480950097334 -0.000160089800 -730.480948988185 0.000001109149 -730.480987057556 -0.000038069371 -730.480987014062 0.000000043494 -730.480987257763 -0.000000243700 -730.480987556885 -0.000000299122 -730.480987573857 -0.000000016973 -730.480987574452 -0.000000000595 -730.480987574574 -0.000000000122 -730.480987574602 -0.000000000028 -730.480987575 11 7.266814414684e+02 -4.022023238218e+03 1.403439432584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.722391 -14.031215 -14.019535 -10.022720 -9.938911 -9.927811 -9.905206 -9.901248 -9.897774 -9.896254 -9.895470 -9.891028 -9.889652 -9.884117 -9.882799 -9.879156 -9.878773 -0.952253 -0.858642 -0.832950 -0.765616 -0.717609 -0.707577 -0.680508 -0.655962 -0.646518 -0.616031 -0.592712 -0.572735 -0.553391 -0.535870 -0.515068 -0.508876 -0.498359 -0.455892 -0.428763 -0.414260 -0.402742 -0.395831 -0.392911 -0.383238 -0.376620 -0.370635 -0.365605 -0.364948 -0.356283 -0.349493 -0.344069 -0.342025 -0.335891 -0.329139 -0.320764 -0.319184 -0.307687 -0.295598 -0.292829 -0.285488 -0.284408 -0.282738 -0.249334 -0.210547 -0.204436 -0.200560 -0.171896 -0.023470 -0.018187 0.024778 0.028369 0.073216 0.087453 0.092784 0.097443 0.103553 0.114696 0.117960 0.119666 0.125759 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 1.13249 0.85923 0.96950 0.85825 1.29010 1.01488 1.08452 0.44517 0.22793 0.41590 1.15912 0.83124 0.81753 0.70939 0.95178 0.96121 1.20528 0.13889 0.14816 0.49976 1.15908 0.83120 0.81626 0.74695 0.97219 0.97474 1.18592 0.16963 0.15176 0.49154 1.17432 0.81425 0.72742 0.60336 0.89842 0.87526 0.87989 0.12849 0.11570 0.11096 1.17432 0.81426 0.73109 0.63766 0.81695 0.90837 0.90655 0.07483 0.18693 0.13648 1.17437 0.81397 0.76051 0.35532 0.79958 0.95631 0.81839 -0.06369 -0.12590 0.19101 1.17433 0.81398 0.74722 0.39845 0.91194 0.87530 0.81185 -0.07381 -0.15506 0.21612 1.17431 0.81432 0.72550 0.59862 0.89111 0.87631 0.88175 0.14368 0.13910 0.10743 1.17440 0.81389 0.75291 0.42734 0.91193 0.89613 0.76937 -0.15746 -0.16701 0.20046 1.17437 0.81395 0.75185 0.40331 0.88679 0.91373 0.78589 -0.10280 -0.17560 0.19734 1.17432 0.81395 0.74751 0.57246 0.92699 0.92620 0.78339 0.13090 0.24588 0.24881 1.17438 0.81396 0.75005 0.55393 0.90940 0.92603 0.78158 0.21030 0.24281 0.26886 1.17448 0.81441 0.79124 0.12066 0.84857 0.86034 0.78482 0.11300 0.05556 0.15664 1.17426 0.81437 0.72513 0.68659 0.89999 0.91683 0.88292 0.19460 0.22489 0.16595 1.17419 0.81429 0.72025 0.74276 0.92753 0.88651 0.91530 0.28838 0.17870 0.21224 1.17419 0.81429 0.72267 0.73548 0.93045 0.88210 0.91774 0.24647 0.17760 0.22390 1.17420 0.81430 0.72242 0.73316 0.87834 0.93272 0.91738 0.16619 0.25441 0.22935 0.51143 0.26863 0.51198 0.29554 0.51458 0.28048 0.50772 0.23210 0.51391 0.29555 0.51489 0.29531 0.50637 0.18461 0.51841 0.25226 0.49985 0.21866 0.50102 0.19328 0.51041 0.27440 0.51125 0.27422 0.51043 0.27919 0.51081 0.24190 0.50821 0.26920 0.50810 0.26820 0.50859 0.27134 0.51189 0.24687 0.50842 0.27046 0.50847 0.26781 0.50859 0.26838 0.51258 0.26102 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 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.297968 -0.422367 -0.499271 -0.328068 -0.387416 0.320131 0.279687 -0.352120 0.378048 0.351160 -0.570406 -0.631304 0.280265 -0.685547 -0.860163 -0.824890 -0.822457 0.219937 0.192485 0.204945 0.260180 0.190535 0.189796 0.309021 0.229330 0.281493 0.305704 0.215187 0.214529 0.210382 0.247290 0.222594 0.223704 0.220064 0.241239 0.221124 0.223722 0.223034 0.226391 0.00000 -5.82718028e-01 -1.49449719e+00 4.57630124e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4811 -3.7986 0.0116 4.0772 -88.4160 -99.4711 -107.3340 5.1545 -3.5373 -2.8282 9.9910 -1.0641 -8.9270 5.1545 -3.5373 -2.8282 10.3011 -17.9809 11.1438 19.3207 5.0674 7.9165 -0.7373 1.2447 3.8124 2.4872 -7617.9543 -1243.0216 -496.7187 -101.3288 -148.7692 -91.8504 -25.1205 -67.1473 -26.9769 -1472.4103 -1424.5527 -293.7405 -2.2452 -26.1819 -15.8523 0 -730.4809876 6.52E-9 1.096E-5 7.4280982,-0.7911153,-6.6369829,3.832263,-2.6298975,-2.102664 C01 [X(C14H22N2O1)] -0.582718 -1.4944972 0.0045763 @ 0.000002301 -0.000029594 -0.000007370 -0.000031105 -0.000002620 -0.000012383 0.000053118 -0.000004232 -0.000001282 0.000003173 0.000017853 -0.000007869 -0.000005582 -0.000000341 0.000008176 -0.000040658 0.000003628 -0.000002888 0.000026093 -0.000002040 -0.000010824 -0.000011191 -0.000006780 -0.000006091 0.000001819 -0.000004799 -0.000001004 0.000000044 0.000005175 0.000000883 -0.000009289 -0.000010643 0.000013444 -0.000012258 -0.000001281 0.000014924 0.000005547 0.000056265 0.000002726 0.000004634 -0.000010684 -0.000002687 -0.000001473 -0.000008429 -0.000002343 -0.000003960 0.000009959 -0.000001500 0.000009121 -0.000001828 -0.000000916 0.000002974 -0.000003395 -0.000003408 0.000001213 -0.000006203 -0.000006977 -0.000003981 0.000006310 0.000001389 0.000004498 -0.000001533 -0.000006948 -0.000000943 0.000001851 0.000004849 0.000003839 -0.000000653 0.000004943 0.000001575 0.000005264 -0.000010308 0.000001757 -0.000002563 0.000004198 0.000008776 -0.000004364 -0.000003553 -0.000009174 0.000004430 0.000015239 0.000000828 -0.000003512 -0.000000727 0.000002430 -0.000003822 0.000002903 -0.000002248 -0.000001149 -0.000002195 0.000002129 0.000003257 0.000009735 -0.000001810 0.000000454 0.000010964 -0.000002636 0.000003315 0.000010802 0.000002654 -0.000002850 -0.000006397 -0.000000876 -0.000002656 -0.000006376 0.000003254 -0.000000434 -0.000005947 0.000000273 -0.000000676 0.000000021 -0.000002090 0.000002141 0.000000500 -0.000002776 -0.000002822 0.000004298 212.16259999999988 AuxInfo=1/0/N:14,17,16,15,8,4,5,12,11,10,9,7,6,13,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s4;;s9;s6s9;s7s10;s1s2s3;s8;s7;s9;s10;s4;s4;s5;s5;s8;s8;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295015 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:14,17,16,15,8,4,5,12,11,10,9,7,6,13,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s4;;s9;s6s9;s7s10;s1s2s3;s8;s7;s9;s10;s4;s4;s5;s5;s8;s8;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27662.inp" -scrdir="/scratch/" chk=000295015-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 000295015 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000123 0.000034 0.073572 0.027759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.591118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.4214038934 214 496 214 64 64 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 39 39 39 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 0 212.16259999999988 AuxInfo=1/0/N:14,17,16,15,8,4,5,12,11,10,9,7,6,13,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s4;;s9;s6s9;s7s10;s1s2s3;s8;s7;s9;s10;s4;s4;s5;s5;s8;s8;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336124 0.000000 2.370277 2.341928 0.000000 3.688808 2.530874 4.591837 0.000000 2.838549 1.471971 3.724470 1.547361 0.000000 3.013660 3.721773 1.425018 5.842386 5.026283 0.000000 4.419665 4.749154 2.438173 6.938483 6.159957 1.428629 0.000000 4.840939 3.136023 5.093905 1.545314 2.594672 6.407963 7.272854 0.000000 4.268794 5.842687 3.784547 7.662215 6.915596 2.465888 2.860658 8.464032 0.000000 5.358169 6.554837 4.278837 8.536435 7.787439 2.854449 2.485159 9.147430 1.426192 0.000000 2.919551 4.438822 2.495589 6.288184 5.505704 1.418305 2.464020 7.107979 1.413105 2.456012 0.000000 5.379329 6.064161 3.723044 8.187634 7.429186 2.435302 1.412916 8.590755 2.438789 1.415033 2.797906 0.000000 1.268828 1.399347 1.406300 3.450747 2.499005 2.548709 3.788706 4.266874 4.477599 5.289815 3.066112 4.976801 0.000000 5.970070 4.561803 6.328017 2.572059 3.966812 7.540975 8.376394 1.544075 9.456948 10.146391 8.161308 9.631733 5.533666 0.000000 5.207351 4.828904 2.878756 7.039517 6.300187 2.573596 1.520707 7.067955 4.381204 3.869332 3.868559 2.547999 4.265642 8.184063 0.000000 4.894522 6.832478 5.028990 8.402970 7.706454 3.848467 4.379546 9.374793 1.519047 2.560184 2.533716 3.842302 5.433240 10.292176 5.900174 0.000000 6.775671 8.069940 5.796876 10.010476 9.283727 4.372828 3.866388 10.630560 2.566553 1.518532 3.856866 2.547207 6.790063 11.581905 5.090660 2.989894 0.000000 3.332118 2.774917 4.384219 1.107391 2.172711 5.471066 6.607064 2.186572 7.086070 8.003303 5.773936 7.761365 3.281362 2.817105 6.867688 7.746998 9.431539 0.000000 4.346988 3.454490 5.570042 1.109636 2.164856 6.789823 7.949991 2.178087 8.474578 9.437950 7.111447 9.172354 4.328208 2.794012 8.106135 9.089859 10.895454 1.778798 0.000000 3.745412 2.107247 4.391134 2.189355 1.108232 5.742740 6.781209 2.838579 7.729303 8.539119 6.321821 8.093859 3.302812 4.266355 6.760342 8.563479 10.043252 3.094033 2.521660 0.000000 2.380630 2.072605 3.918993 2.182198 1.103514 5.046276 6.319198 3.535026 6.625687 7.646482 5.252232 7.478829 2.542384 4.750557 6.695494 7.233027 9.099383 2.502421 2.462702 1.790881 0.000000 5.420562 3.466944 5.587750 2.180286 2.815182 6.973853 7.792791 1.110173 9.135459 9.786969 7.751488 9.159915 4.774019 2.182190 7.463362 10.089007 11.292169 3.099188 2.535239 2.605837 3.807328 0.000000 4.669558 2.822497 4.435221 2.182408 2.845295 5.723515 6.442202 1.109697 7.886420 8.434366 6.569285 7.770125 3.878301 2.175259 6.121287 8.918208 9.908383 2.535045 3.095384 3.189283 3.854955 1.780425 0.000000 2.174853 4.137899 2.719463 5.732380 4.966483 2.163188 3.443576 6.740953 2.179935 3.449887 1.091958 3.889729 2.745920 7.770762 4.734571 2.741081 4.743232 5.189072 6.443297 5.832925 4.540848 7.399679 6.359736 0.000000 6.420107 6.909218 4.596272 9.060227 8.319775 3.426589 2.161170 9.337711 3.431825 2.168173 3.895648 1.097742 5.921745 10.358203 2.727181 4.724394 2.735090 8.663565 10.077736 8.932833 8.445197 9.874519 8.449274 4.987454 0.000000 3.246149 1.020415 2.507441 2.974947 2.151388 3.927678 4.689672 3.066907 6.257791 6.773692 4.902891 6.078669 2.110148 4.521590 4.446632 7.395048 8.288655 3.336971 3.958292 2.441246 2.979977 3.256204 2.499564 4.801267 6.802929 0.000000 3.244066 2.447334 1.020931 4.748741 3.918985 2.071767 2.533279 4.953166 4.537301 4.776845 3.370010 3.939057 2.077834 6.218957 2.382168 5.885316 6.265717 4.690016 5.784050 4.416461 4.353405 5.338894 4.158698 3.721180 4.627715 2.177462 0.000000 5.804284 4.740926 6.217330 2.836105 4.290888 7.295737 8.137405 2.196680 9.038096 9.739798 7.814720 9.305928 5.472966 1.106034 8.063624 9.807916 11.122325 2.630179 3.153098 4.829970 4.951935 3.107632 2.537904 7.424954 10.043697 4.799371 6.207090 0.000000 6.839454 5.229771 6.897157 3.536826 4.791816 8.115241 8.806963 2.204942 10.135250 10.709020 8.860995 10.079391 6.261748 1.105513 8.440574 11.061172 12.136088 3.832538 3.811701 4.963376 5.676860 2.530624 2.523433 8.571175 10.719271 4.991155 6.642646 1.787623 0.000000 6.430816 5.157660 7.093653 2.837032 4.276449 8.321024 9.251934 2.197616 10.154320 10.940373 8.839637 10.502734 6.147701 1.106348 9.132679 10.891008 12.379408 3.179860 2.604971 4.471462 4.920310 2.547631 3.103282 8.340439 11.277624 5.240506 7.060463 1.785100 1.787364 0.000000 6.264711 5.921640 3.965122 8.106034 7.392789 3.479976 2.169388 8.060465 4.868068 4.047126 4.633402 2.632439 5.360187 9.126243 1.102550 6.363302 5.010760 7.920967 9.181789 7.826782 7.796974 8.442014 7.074213 5.594077 2.344319 5.494636 3.477205 8.986457 9.311946 10.106874 0.000000 5.198851 4.548092 2.890286 6.904511 5.998799 2.922487 2.197293 6.923047 4.917370 4.536227 4.256976 3.292614 4.168914 8.168671 1.110002 6.409281 5.785834 6.900713 7.936197 6.295627 6.421819 7.163792 6.026340 5.007952 3.500490 4.083692 2.226670 8.193935 8.417785 9.071920 1.775667 0.000000 5.197907 4.546429 2.895824 6.511945 5.982505 2.924890 2.196755 6.369304 4.915817 4.532913 4.257927 3.289182 4.167914 7.373178 1.109846 6.408083 5.781134 6.318289 7.610042 6.477351 6.508737 6.816214 5.357081 5.010377 3.495397 4.060011 2.251936 7.224233 7.554048 8.371446 1.776244 1.793013 0.000000 5.631674 7.547369 5.722299 8.961833 8.416793 4.512174 4.902535 9.884882 2.184327 2.881270 3.281559 4.210700 6.160541 10.679692 6.395785 1.107386 2.944356 8.209114 9.656462 9.334905 7.979850 10.675164 9.402745 3.525491 4.974481 8.086144 6.545016 10.097486 11.427577 11.299062 6.767973 7.044852 6.815508 0.000000 4.336994 6.478469 4.986228 7.840580 7.174075 4.037993 4.875873 8.939102 2.175199 3.475575 2.620799 4.613948 5.098112 9.830277 6.373042 1.102632 4.080871 7.171118 8.429078 8.052826 6.586264 9.658707 8.601965 2.362973 5.588260 7.163862 5.937016 9.351121 10.672806 10.338675 6.980430 6.797642 6.793696 1.786591 0.000000 5.616888 7.534938 5.709604 9.233057 8.412941 4.503353 4.900888 10.233267 2.184276 2.891984 3.270645 4.216816 6.147851 11.224741 6.394318 1.107607 2.967765 8.646096 9.896816 9.195744 7.893233 10.884368 9.783485 3.507844 4.984601 8.086075 6.528073 10.792687 11.997809 11.807767 6.769368 6.812239 7.042513 1.776219 1.786181 0.000000 7.084461 8.509864 6.301465 10.251743 9.660506 4.897355 4.523349 10.893549 2.904094 2.185878 4.232950 3.283446 7.202706 11.728539 5.776349 2.974795 1.107641 9.571571 11.112688 10.499775 9.449862 11.637327 10.193779 5.007948 3.502159 8.780154 6.831584 11.174451 12.300190 12.513160 5.727566 6.572325 6.318357 2.519493 4.035504 3.111320 0.000000 7.079200 8.512912 6.302050 10.502729 9.670386 4.897316 4.531804 11.226510 2.890919 2.185434 4.223915 3.294403 7.202706 12.242203 5.790444 2.946995 1.107467 9.959880 11.334493 10.391173 9.387409 11.846890 10.562637 4.994185 3.520865 8.796585 6.830683 11.819988 12.848557 12.989025 5.744811 6.339807 6.579073 3.049354 4.015074 2.515130 1.775163 0.000000 7.530060 8.589701 6.260309 10.613746 9.885027 4.871388 4.055324 11.107762 3.481148 2.176568 4.632484 2.642798 7.389545 12.063823 5.022022 4.081516 1.103700 10.075192 11.550873 10.597773 9.796354 11.736905 10.309334 5.608117 2.363816 8.688374 6.572384 11.627036 12.536847 12.918223 4.704187 5.743220 5.743105 4.014090 5.163892 4.028776 1.785529 1.785776 0.000000 C14H22N2O 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 0 212.16259999999988 AuxInfo=1/0/N:14,17,16,15,8,4,5,12,11,10,9,7,6,13,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s4;;s9;s6s9;s7s10;s1s2s3;s8;s7;s9;s10;s4;s4;s5;s5;s8;s8;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9466351 0.1723118 0.1574500 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= 10731 NPrTT= 53724 LenC2= 9195 LenP2D= 29002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.033666827752 -729.975806186492 0.057860641260 -730.312606493157 -0.336800306665 -730.240803912987 0.071802580170 -730.426455796714 -0.185651883727 -730.480131780185 -0.053675983471 -730.480717449522 -0.000585669337 -730.480970778486 -0.000253328964 -730.480978891085 -0.000008112599 -730.480983376802 -0.000004485717 -730.480983308817 0.000000067985 -730.480983936631 -0.000000627814 -730.480983996688 -0.000000060057 -730.480984037396 -0.000000040709 -730.480984039959 -0.000000002563 -730.480984040026 -0.000000000067 -730.480984040043 -0.000000000017 -730.480984040029 0.000000000014 -730.480984040 18 7.266815011577e+02 -4.022023385412e+03 1.403439496321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607031. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.81D+02 1.39D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.08D+02 2.14D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.18D-01 4.92D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.01D-04 8.18D-04. 54 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 7.73D-09 8.02D-06. 6 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 7.82D-13 1.32D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 7.28D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.175 -5.031 175.263 17.717 -2.716 111.682 378.546 -8.490 335.974 43.523 -9.603 175.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2281.700S 2018-04-16T22:17:08.000+02:00 -18.72240 -14.03121 -14.01954 -10.02273 -9.93890 -9.92781 -9.90520 -9.90125 -9.89777 -9.89625 -9.89546 -9.89103 -9.88964 -9.88412 -9.88280 -9.87915 -9.87877 -0.95226 -0.85864 -0.83295 -0.76562 -0.71761 -0.70758 -0.68051 -0.65596 -0.64652 -0.61603 -0.59271 -0.57274 -0.55339 -0.53587 -0.51507 -0.50888 -0.49836 -0.45589 -0.42876 -0.41426 -0.40274 -0.39583 -0.39291 -0.38324 -0.37662 -0.37063 -0.36561 -0.36495 -0.35628 -0.34949 -0.34407 -0.34202 -0.33589 -0.32914 -0.32076 -0.31918 -0.30769 -0.29560 -0.29283 -0.28549 -0.28441 -0.28274 -0.24933 -0.21055 -0.20444 -0.20056 -0.17190 -0.02347 -0.01818 0.02478 0.02837 0.07322 0.08745 0.09279 0.09745 0.10356 0.11470 0.11796 0.11967 0.12576 0.12745 0.13656 0.14453 0.14938 0.15043 0.15416 0.15473 0.15931 0.16291 0.17118 0.17279 0.17443 0.18097 0.18554 0.19379 0.20017 0.21106 0.21198 0.21398 0.21613 0.22826 0.23278 0.24234 0.24467 0.25332 0.26098 0.26717 0.27370 0.28280 0.28483 0.29246 0.29486 0.29805 0.30152 0.30942 0.32275 0.32552 0.33447 0.33669 0.34512 0.35861 0.37147 0.37512 0.38225 0.38689 0.39402 0.40265 0.40913 0.40923 0.41294 0.42535 0.43413 0.43498 0.44009 0.44412 0.45140 0.47045 0.47193 0.47813 0.49653 0.50150 0.52426 0.53355 0.55289 0.55993 0.56440 0.59703 0.60535 0.63434 0.64640 0.66164 0.68846 0.69318 0.71151 0.75807 0.76422 0.79541 0.79770 0.83029 0.85409 0.86362 0.87466 0.88818 0.89664 0.91850 0.93493 0.95216 0.96907 0.98492 1.01218 1.01297 1.01534 1.02023 1.04866 1.05639 1.06423 1.07677 1.08672 1.09290 1.10204 1.11497 1.12210 1.12571 1.14417 1.16123 1.18802 1.20232 1.20639 1.21157 1.22639 1.23678 1.27569 1.33984 1.34235 1.37166 1.40057 1.42019 1.45722 1.51863 1.73477 22.32136 22.40553 22.49209 22.56029 22.58797 22.62109 22.63781 22.64256 22.64846 22.66120 22.66295 22.71305 22.74378 22.83212 31.47759 31.52804 41.56706 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 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.297918 -0.422372 -0.499253 -0.328151 -0.387357 0.320120 0.279701 -0.352089 0.377920 0.351388 -0.570382 -0.631376 0.280166 -0.685541 -0.860161 -0.824850 -0.822488 0.219948 0.192492 0.204929 0.260177 0.190530 0.189786 0.309013 0.229354 0.281491 0.305702 0.215187 0.214531 0.210382 0.247287 0.222592 0.223697 0.220054 0.241235 0.221111 0.223717 0.223032 0.226394 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 O N N C C C C C C C C C C C C C C -0.297918 -0.140881 -0.193551 0.084289 0.077749 0.320120 0.279701 0.028228 0.377920 0.351388 -0.261369 -0.402022 0.280166 -0.045441 -0.166585 -0.142449 -0.149346 0.00000 -6.21997748e-01 1.47610418e+00 -8.64071267e-02 2.51174929e+02 -5.03089187e+00 1.75262993e+02 1.77174565e+01 -2.71555777e+00 1.11681686e+02 -4.0573 -0.0007 0.0002 0.0006 5.7900 10.1368 12.3039 28.3765 46.6542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9471 28.3485 46.6497 63.5511 76.8821 101.2956 109.7027 116.7780 129.2442 148.8635 179.3094 210.3999 214.4895 233.4050 242.0058 258.7905 268.0779 286.5903 298.0679 327.4561 336.4819 371.9991 390.9793 455.8175 457.6124 505.8984 508.2212 558.7471 561.0008 621.8214 676.0569 692.3505 704.3601 736.8279 737.2841 744.0837 822.9879 835.3601 864.4980 875.1291 920.5913 925.5743 972.7106 977.4483 992.5617 1003.6274 1021.2444 1029.2782 1042.1315 1049.6856 1054.1802 1081.7931 1116.0991 1130.2095 1141.9081 1187.6660 1207.7096 1215.3309 1229.8584 1262.7598 1277.5821 1287.9905 1311.0843 1317.4226 1349.2886 1364.1043 1373.2815 1390.2523 1392.5538 1393.2723 1403.2802 1411.1536 1446.2229 1455.0505 1457.5860 1462.5095 1471.7114 1472.6270 1476.0477 1479.1807 1479.5261 1481.4996 1483.4777 1486.2906 1500.2813 1523.3219 1588.8187 1634.3387 1644.2936 2944.8143 2955.4025 2964.0234 2967.6461 2974.8728 2976.1921 2985.3391 3000.8067 3010.3945 3034.1999 3039.0071 3043.6265 3071.7883 3073.4308 3075.7641 3076.4135 3082.6906 3087.9871 3109.6263 3177.6602 3538.1513 3555.0768 3.6579 3.6905 5.2869 3.7851 1.7712 3.1694 1.6639 1.5272 2.6747 1.3290 1.4956 1.7642 1.6331 2.1355 1.5140 2.4877 2.6772 2.5006 2.4896 3.7791 1.7198 3.3957 2.9172 2.8251 4.2419 2.6658 3.0154 4.4156 1.2404 3.6267 4.1864 3.2851 9.5233 3.1971 2.4495 1.6986 1.8684 2.6267 2.0356 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