Gaussian 09 GINC-KIMIK2021 CBGUSER 000234506 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.15059999999988 0 1 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,15,12,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:32ONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s2s3;s3s12;s5s6s14;s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24572.inp" -scrdir="/scratch/" chk=000234506.chk nprocshared=4 mem=7GB #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 000234506 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 16 17 17 17 7 11 7 12 13 13 14 12 16 15 16 15 17 29 8 18 9 19 20 10 21 22 11 23 24 25 26 14 27 15 28 30 31 32 1.4479 1.446 1.4769 1.3996 1.4358 1.3367 1.4066 1.3747 1.3598 1.3834 1.3705 1.3674 1.4742 1.0185 1.5365 1.1195 1.5325 1.1083 1.1077 1.5336 1.107 1.1077 1.5291 1.1059 1.1085 1.1042 1.106 1.4372 1.0829 1.4322 1.1036 1.1046 1.1094 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 13 12 15 15 15 17 1 1 1 2 2 8 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 1 1 1 10 10 25 2 2 4 2 2 3 3 3 12 5 5 6 4 4 5 6 6 6 30 30 31 1 2 2 2 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 12 13 13 14 16 16 17 29 29 2 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 4 14 14 3 27 27 12 15 15 6 14 14 5 28 28 30 31 32 31 32 32 113.613 126.2016 127.4322 106.3128 105.856 113.1275 118.8288 122.9365 118.9953 117.8203 101.9948 111.0747 109.1251 111.4944 109.7621 112.8401 109.7139 110.3707 109.8371 110.0097 110.9297 105.9247 110.3749 109.8154 110.2596 110.147 110.3195 105.8308 110.4868 110.6151 109.6894 110.1725 109.664 106.1179 111.3913 108.389 101.3066 112.361 112.8356 109.9485 129.7195 105.5879 124.6851 112.0251 120.7278 127.2376 110.2089 132.7323 117.0585 120.7513 118.4712 120.7705 127.8267 116.7007 115.4726 110.9939 111.3526 109.9753 107.1859 109.2114 108.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 16 16 12 12 16 16 15 15 17 17 29 29 15 15 15 29 29 29 1 1 1 2 2 2 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 2 2 4 4 3 3 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 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 12 12 12 12 14 14 14 14 7 7 7 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 15 15 15 15 17 17 17 17 17 17 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 14 14 14 14 15 15 15 15 2 8 18 10 25 26 1 8 18 1 8 18 4 14 4 14 3 27 3 27 2 27 12 15 2 14 5 28 6 14 4 28 5 14 5 14 30 31 32 30 31 32 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 3 15 3 15 5 6 5 6 -177.136 -58.2339 66.79 57.3683 -66.7428 177.5916 -139.921 101.4749 -24.3113 37.0527 -81.5514 152.6623 -2.527 178.4514 179.9766 0.9549 -178.3556 0.6031 -0.8997 178.059 0.4213 -178.4544 0.2091 179.9947 -179.3243 -0.4704 0.173 -179.7261 178.6547 -0.3886 0.2549 -179.845 3.234 -177.7448 177.3848 -3.594 95.615 -23.7142 -143.4213 -78.6006 162.0702 42.3631 55.989 -65.3958 178.175 169.0133 47.6285 -68.8007 -66.9194 171.6959 55.2666 -54.512 -176.1376 67.6251 67.0895 -54.5362 -170.7734 -176.0446 62.3297 -53.9076 53.9456 176.2124 -67.0671 175.3747 -62.3584 54.362 -68.1562 54.1106 170.8311 -54.4491 67.3875 -167.6167 -176.9753 -55.1387 69.8571 66.5787 -171.5847 -46.5889 -0.7521 179.4247 -179.837 0.3398 -179.6561 1.3008 0.118 -178.9251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7772 LenP2D= 25645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.58D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00086 0.00566 0.00592 0.00886 0.01116 0.01162 0.01660 0.01681 0.01697 0.01899 0.02022 0.02096 0.02238 0.02576 0.02871 0.03718 0.04043 0.04599 0.04737 0.04969 0.05026 0.05171 0.05318 0.05475 0.05798 0.06201 0.07368 0.07461 0.07508 0.07785 0.07870 0.07961 0.08544 0.09108 0.11316 0.11696 0.12217 0.14242 0.14917 0.15383 0.15982 0.16016 0.16309 0.17095 0.18146 0.20013 0.21422 0.21782 0.22860 0.23607 0.23907 0.24927 0.25131 0.25469 0.26384 0.27923 0.28273 0.28669 0.29349 0.31701 0.32651 0.32795 0.32833 0.32867 0.32882 0.32995 0.33043 0.33050 0.33177 0.33267 0.33364 0.33770 0.33857 0.35255 0.35471 0.35683 0.36846 0.37528 0.38635 0.39683 0.41772 0.44581 0.45064 0.46782 0.49269 0.49768 0.51760 0.52274 0.54522 RFO step: Lambda=-7.50521105D-09. 1 2 3 0.00178847 0.00000132 0.00000000 0.00000112 0.00000071 0.00000071 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 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 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 2.78381 2.79678 2.75958 2.64811 2.65394 2.54497 2.66177 2.58108 2.58320 2.60130 2.58686 2.58945 2.76864 1.93123 2.91704 2.10066 2.92529 2.09210 2.08938 2.92414 2.08820 2.09683 2.90929 2.09195 2.09188 2.10254 2.08238 2.67967 2.05308 2.70101 2.06792 2.09057 2.08001 2.09061 1.93787 2.18950 2.23333 1.86013 1.81634 1.94404 2.06982 2.16657 2.02319 2.09339 1.85196 1.93503 1.92328 1.97195 1.85726 1.92176 1.91689 1.90043 1.90313 1.92005 1.93965 1.88295 1.92650 1.92150 1.90815 1.93299 1.90957 1.86396 1.92002 1.93386 1.91708 1.90925 1.90501 1.87796 1.94481 1.90370 1.82441 1.92497 1.96127 1.90143 2.23849 1.83505 2.20958 1.97205 2.12683 2.18361 1.94116 2.30635 2.03568 2.10384 2.06731 2.11203 2.23993 2.02608 2.01717 1.94004 1.88013 1.94015 1.90244 1.89787 1.90256 3.08113 -1.05477 1.07731 1.04564 -1.08366 -3.11505 -2.20193 1.95742 -0.15351 0.91442 -1.20941 2.96284 -0.02428 3.12970 3.13808 0.00887 -3.12565 -0.02232 -0.00551 3.09782 -0.00047 -3.10233 0.00637 -3.13730 -3.13302 -0.00632 0.00550 -3.13668 3.14022 -0.00051 -0.00240 3.13978 0.00332 -3.13916 3.13702 -0.00546 2.08153 -0.00160 -2.08493 -1.05188 -3.13500 1.06485 1.00720 -1.09626 3.13651 3.08352 0.98006 -1.07036 -1.12577 3.05395 1.00354 -0.95069 -3.09002 1.15066 1.14086 -0.99847 -3.04098 -3.05809 1.08577 -0.95674 0.93848 3.05185 -1.15883 3.07106 -1.09876 0.97375 -1.16202 0.95135 3.02386 -0.98266 1.13430 -3.02361 -3.11072 -0.99376 1.13151 1.12193 -3.04429 -0.91902 -0.00969 3.13362 -3.13917 0.00415 -3.13972 0.00274 -0.00030 -3.14102 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 -0.00001 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 0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00001 0.00000 -0.00001 0.00010 0.00003 -0.00007 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00003 0.00006 -0.00011 0.00010 0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00005 0.00008 0.00002 -0.00007 -0.00010 -0.00004 0.00003 0.00005 0.00002 0.00005 0.00275 0.00275 0.00268 0.00223 0.00223 0.00216 -0.00036 -0.00039 0.00007 0.00003 0.00031 0.00039 -0.00013 -0.00005 0.00017 0.00008 -0.00014 -0.00005 -0.00015 -0.00010 0.00015 0.00023 0.00038 -0.00013 -0.00003 -0.00012 -0.00069 -0.00016 -0.00005 0.00049 0.00147 0.00142 0.00150 0.00080 0.00075 0.00083 0.00003 0.00004 0.00004 0.00007 0.00008 0.00008 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00001 0.00005 -0.00002 -0.00002 0.00003 0.00007 -0.00001 0.00003 -0.00004 0.00007 -0.00045 0.00017 -0.00035 2.78391 2.79685 2.75953 2.64814 2.65395 2.54494 2.66176 2.58106 2.58320 2.60130 2.58686 2.58947 2.76865 1.93122 2.91702 2.10065 2.92530 2.09211 2.08938 2.92414 2.08820 2.09682 2.90926 2.09196 2.09187 2.10254 2.08237 2.67967 2.05309 2.70101 2.06792 2.09055 2.07999 2.09063 1.93785 2.18948 2.23336 1.86012 1.81638 1.94405 2.06983 2.16657 2.02320 2.09339 1.85199 1.93498 1.92325 1.97201 1.85714 1.92185 1.91691 1.90046 1.90315 1.92001 1.93964 1.88292 1.92651 1.92150 1.90813 1.93298 1.90957 1.86398 1.92003 1.93384 1.91706 1.90926 1.90503 1.87796 1.94479 1.90369 1.82436 1.92500 1.96130 1.90144 2.23848 1.83506 2.20958 1.97204 2.12684 2.18360 1.94113 2.30637 2.03568 2.10383 2.06730 2.11205 2.23991 2.02609 2.01718 1.93999 1.88010 1.94021 1.90252 1.89789 1.90249 3.08102 -1.05481 1.07734 1.04569 -1.08364 -3.11500 -2.19918 1.96018 -0.15083 0.91665 -1.20717 2.96500 -0.02464 3.12931 3.13814 0.00890 -3.12533 -0.02193 -0.00564 3.09777 -0.00030 -3.10224 0.00623 -3.13735 -3.13317 -0.00643 0.00565 -3.13645 3.14060 -0.00064 -0.00243 3.13966 0.00263 -3.13932 3.13698 -0.00497 2.08300 -0.00017 -2.08343 -1.05108 -3.13425 1.06568 1.00723 -1.09622 3.13654 3.08359 0.98015 -1.07028 -1.12574 3.05400 1.00357 -0.95070 -3.09003 1.15063 1.14088 -0.99845 -3.04097 -3.05813 1.08573 -0.95680 0.93847 3.05185 -1.15885 3.07105 -1.09875 0.97373 -1.16200 0.95138 3.02386 -0.98268 1.13429 -3.02358 -3.11072 -0.99376 1.13156 1.12191 -3.04431 -0.91899 -0.00962 3.13361 -3.13913 0.00410 -3.13965 0.00229 -0.00013 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.007158 0.001788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298921e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 16 17 17 17 7 11 7 12 13 13 14 12 16 15 16 15 17 29 8 18 9 19 20 10 21 22 11 23 24 25 26 14 27 15 28 30 31 32 1.4731 1.48 1.4603 1.4013 1.4044 1.3467 1.4085 1.3658 1.367 1.3765 1.3689 1.3703 1.4651 1.022 1.5436 1.1116 1.548 1.1071 1.1057 1.5474 1.105 1.1096 1.5395 1.107 1.107 1.1126 1.1019 1.418 1.0864 1.4293 1.0943 1.1063 1.1007 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 13 12 15 15 15 17 1 1 1 2 2 8 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 1 1 1 10 10 25 2 2 4 2 2 3 3 3 12 5 5 6 4 4 5 6 6 6 30 30 31 1 2 2 2 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 12 13 13 14 16 16 17 29 29 2 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 4 14 14 3 27 27 12 15 15 6 14 14 5 28 28 30 31 32 31 32 32 111.0319 125.4494 127.9606 106.5778 104.0684 111.3852 118.5921 124.1354 115.9205 119.9425 106.1094 110.8689 110.1956 112.9847 106.4129 110.1086 109.8299 108.8865 109.0413 110.0105 111.134 107.8849 110.3802 110.094 109.3288 110.752 109.4105 106.7972 110.009 110.8022 109.8403 109.392 109.1492 107.599 111.4292 109.074 104.531 110.2924 112.3724 108.9441 128.2558 105.1405 126.5996 112.9902 121.8582 125.1114 111.22 132.144 116.6359 120.5414 118.448 121.0106 128.3383 116.0861 115.5756 111.156 107.7237 111.1627 109.0018 108.7399 109.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 16 16 12 12 16 16 15 15 17 17 29 29 15 15 15 29 29 29 1 1 1 2 2 2 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 2 2 4 4 3 3 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 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 12 12 12 12 14 14 14 7 7 7 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 15 15 15 15 17 17 17 17 17 17 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 14 14 14 14 15 15 15 2 8 18 10 25 26 1 8 18 1 8 18 4 14 4 14 3 27 3 27 2 27 12 15 2 14 5 28 6 14 4 28 5 14 5 14 30 31 32 30 31 32 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 3 15 3 15 5 6 5 176.5355 -60.4339 61.7255 59.9109 -62.0892 -178.4792 -126.1615 112.1522 -8.7955 52.3923 -69.294 169.7584 -1.391 179.3187 179.7986 0.5083 -179.0864 -1.2791 -0.3156 177.4918 -0.0269 -177.7502 0.365 -179.7539 -179.509 -0.3624 0.3151 -179.7186 179.9213 -0.029 -0.1373 179.8962 0.1902 -179.8608 179.7381 -0.3128 119.2626 -0.0914 -119.4576 -60.2681 -179.6222 61.0116 57.7083 -62.8112 179.7085 176.6729 56.1533 -61.3269 -64.5018 174.9787 57.4984 -54.4707 -177.0449 65.9279 65.3662 -57.2079 -174.2352 -175.2157 62.2101 -54.8172 53.7709 174.8581 -66.3961 175.9587 -62.9541 55.7917 -66.5787 54.5085 173.2544 -56.3024 64.9905 -173.2403 -178.2314 -56.9385 64.8307 64.282 -174.4251 -52.6559 -0.5553 179.5434 -179.861 0.2376 -179.8929 0.1571 -0.0169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.15059999999988 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,15,12,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:32ONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s2s3;s3s12;s5s6s14;s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273027 0.000000 4.037547 2.299476 0.000000 4.318482 2.511535 3.650226 0.000000 6.231780 4.122697 3.786601 2.452130 0.000000 6.769195 4.692370 3.089612 4.241875 2.391195 0.000000 1.447940 1.476912 3.721812 3.153643 5.267166 6.132382 0.000000 2.461135 2.490968 4.480996 3.974187 6.056707 6.895009 1.536462 0.000000 2.889978 3.820181 5.878599 5.193025 7.439694 8.380109 2.509532 1.532483 0.000000 2.457977 4.191473 6.071546 5.986447 8.158806 8.853407 2.902630 2.517317 1.533586 0.000000 1.445958 3.621259 5.470470 5.414093 7.519650 8.199458 2.421690 2.909509 2.516214 1.529062 0.000000 3.537314 1.399587 2.332575 1.374735 2.746257 3.712822 2.565512 3.489793 4.863210 5.443434 4.837202 0.000000 2.784540 1.435771 1.336684 3.622271 4.546508 4.343134 2.611607 3.368652 4.664740 4.749951 4.189063 2.269170 0.000000 4.390528 2.259556 1.406595 2.490849 2.419516 2.434100 3.701480 4.541933 5.990259 6.436299 5.804200 1.437246 2.189209 0.000000 5.744073 3.599792 2.600744 2.874753 1.383371 1.367375 4.968104 5.773804 7.231119 7.785288 7.135587 2.447400 3.604622 1.432233 0.000000 5.589568 3.643212 4.110221 1.359799 1.370458 3.628950 4.484432 5.258584 6.520828 7.338274 6.738495 2.281982 4.479630 2.727605 2.370697 0.000000 8.152791 6.056465 4.562961 5.183646 2.877469 1.474203 7.456223 8.213558 9.697012 10.240876 9.568520 4.943600 5.806709 3.808877 2.496997 4.247782 0.000000 2.100438 2.133658 4.392541 2.828854 5.165906 6.410097 1.119458 2.224675 2.858060 3.370078 2.738657 2.722168 3.462128 4.060290 5.140202 4.172102 7.620249 0.000000 2.775581 2.666807 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AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,15,12,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:32ONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s2s3;s3s12;s5s6s14;s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344440 0.000000 4.182808 2.294233 0.000000 4.178252 2.489863 3.650433 0.000000 6.155455 4.099974 3.776995 2.462521 0.000000 6.798481 4.674571 3.083151 4.249053 2.385287 0.000000 1.473126 1.460305 3.703848 3.096304 5.218884 6.094274 0.000000 2.484552 2.505138 4.445308 4.099761 6.159544 6.936405 1.543629 0.000000 2.932570 3.847188 5.906689 5.185908 7.450459 8.405624 2.529878 1.547996 0.000000 2.495081 4.269441 6.231509 5.895294 8.137563 8.939349 2.929057 2.541467 1.547387 0.000000 1.479991 3.681186 5.648033 5.179266 7.372698 8.218834 2.434211 2.923380 2.528798 1.539531 0.000000 3.522054 1.401321 2.332527 1.365846 2.721372 3.693457 2.543599 3.579985 4.894526 5.471838 4.782326 0.000000 2.964009 1.404404 1.346742 3.586061 4.519130 4.336471 2.574468 3.271059 4.667166 4.906366 4.399705 2.249237 0.000000 4.423286 2.238861 1.408548 2.487135 2.410873 2.436941 3.660943 4.568091 6.005246 6.506978 5.825259 1.418023 2.172543 0.000000 5.735898 3.577446 2.593976 2.878859 1.376548 1.370279 4.923269 5.830130 7.245841 7.828262 7.096578 2.423019 3.586284 1.429312 0.000000 5.458652 3.618807 4.099459 1.366969 1.368909 3.621673 4.432085 5.390791 6.524106 7.260577 6.508689 2.257375 4.442580 2.713089 2.360595 0.000000 8.161706 6.038944 4.548173 5.205169 2.892060 1.465102 7.418812 8.268435 9.719258 10.306460 9.553378 4.928054 5.793355 3.810547 2.505458 4.260686 0.000000 2.129895 2.070156 4.337956 2.617274 4.994569 6.283552 1.111621 2.190517 2.812207 3.336630 2.708144 2.593763 3.412833 3.940486 4.996548 3.978153 7.490429 0.000000 2.750178 2.729055 4.205476 4.755241 6.546792 6.946545 2.171357 1.107093 2.189710 2.829841 3.338752 3.957587 2.991116 4.654402 5.994743 5.975178 8.338172 3.095601 0.000000 3.430005 2.770354 4.563187 3.833887 5.800912 6.710983 2.172300 1.105652 2.202942 3.510945 3.917562 3.494192 3.609833 4.480456 5.589908 5.016816 7.958774 2.497548 1.788840 0.000000 3.928056 4.676550 6.576413 6.033977 8.220379 9.096719 3.493454 2.189238 1.105030 2.197094 3.496051 5.719914 5.356683 6.751330 7.984752 7.330558 10.408722 3.827780 2.511893 2.560109 0.000000 3.365296 4.178844 6.388835 4.982621 7.368384 8.618280 2.812977 2.182782 1.109593 2.183305 2.819967 4.989701 5.235334 6.250222 7.369524 6.294504 9.850089 2.639521 3.099795 2.503930 1.777908 0.000000 3.443247 5.311439 7.322301 6.745201 9.067073 9.984062 3.918740 3.509468 2.199225 1.107014 2.174254 6.451347 6.002562 7.548046 8.839289 8.109872 11.330798 4.134471 3.855925 4.366612 2.569980 2.498284 0.000000 2.776913 4.486314 6.156493 6.450691 8.531488 9.050778 3.362432 2.835882 2.186899 1.106974 2.171086 5.814101 4.810206 6.664002 8.051604 7.793186 10.468397 4.039651 2.675517 3.858637 2.509923 3.097801 1.786588 0.000000 2.122384 3.989646 6.110283 4.941947 7.251833 8.394557 2.696366 3.335623 2.818955 2.190020 1.112618 4.841555 4.960719 6.037057 7.182346 6.244015 9.644975 2.491791 4.023439 4.141478 3.840474 2.655551 2.499625 3.097114 0.000000 2.055003 4.397911 6.120811 5.990068 8.055975 8.746566 3.344062 3.905849 3.505328 2.208141 1.101946 5.512112 4.902169 6.425602 7.702464 7.270468 10.090079 3.674592 4.131381 4.946794 4.364979 3.852578 2.576115 2.496231 1.802294 0.000000 2.892853 2.182522 2.162682 4.579521 5.600683 5.245359 2.885272 3.312893 4.560320 4.581353 4.219874 3.284054 1.086442 3.230798 4.620686 5.510148 6.710424 3.903971 2.732587 3.866383 5.156302 5.312909 5.673722 4.256207 4.988743 4.581466 0.000000 6.195404 4.547307 5.192986 2.093233 2.089204 4.472343 5.155943 6.069950 7.054951 7.843709 7.093931 3.253916 5.483825 3.806975 3.327431 1.094298 4.849398 4.513750 6.770037 5.627917 7.852007 6.666486 8.603264 8.481663 6.676908 7.880750 6.535924 0.000000 6.729157 4.688148 2.708795 4.792285 3.280649 1.021961 6.146912 6.924330 8.422337 8.868614 8.192112 3.972199 4.049346 2.571641 2.036257 4.396173 2.164625 6.507909 6.775629 6.789604 9.074780 8.762023 9.944012 8.855769 8.498810 8.650777 4.815236 5.333612 0.000000 8.626997 6.649900 5.048433 5.911512 3.647980 2.130801 8.038140 8.997101 10.428744 10.890441 10.031749 5.594525 6.318386 4.441597 3.229415 4.985935 1.106281 8.125791 9.039278 8.785869 11.168686 10.578515 11.911944 11.027085 10.134223 10.471136 7.178264 5.548140 2.565246 0.000000 8.233427 6.120445 5.002511 4.841871 2.385519 2.083243 7.403720 8.287973 9.674816 10.330023 9.551943 4.860696 6.126116 3.996309 2.570546 3.701447 1.100694 7.312961 8.499611 7.910735 10.390878 9.681452 11.308642 10.605145 9.518594 10.145552 7.124757 4.086096 3.012924 1.796755 0.000000 8.862592 6.649431 5.051775 5.911573 3.648089 2.130899 8.040476 8.731851 10.222299 10.898866 10.263925 5.596511 6.319743 4.443636 3.230579 4.986172 1.106301 8.167654 8.733215 8.337116 10.824083 10.392522 11.941821 11.011291 10.402891 10.841224 7.188554 5.548431 2.569382 1.798377 1.796846 0.000000 1.3860421 0.2248833 0.2094331 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7780 LenP2D= 25637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.56D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 193 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -775.914404779839 -775.937571451910 -0.023166672070 -776.098676526419 -0.161105074510 -776.107651140584 -0.008974614164 -776.140295546463 -0.032644405879 -776.143307332620 -0.003011786157 -776.143608163685 -0.000300831065 -776.143648736877 -0.000040573192 -776.143652208451 -0.000003471574 -776.143751517526 -0.000099309075 -776.143751458959 0.000000058566 -776.143751792597 -0.000000333637 -776.143751886079 -0.000000093483 -776.143751894428 -0.000000008348 -776.143751894783 -0.000000000355 -776.143751894827 -0.000000000044 -776.143751894832 -0.000000000005 -776.143751895 17 7.725795084786e+02 -4.199961665686e+03 1.455608145754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17478418e+00 3.28264432e-01 4.40284694e-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 8 7 7 7 7 7 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 0.008672148 0.010757241 -0.001285986 0.008971582 0.000472201 -0.001458904 0.007885194 0.005733500 0.001077553 -0.012285556 0.002672369 0.000206756 0.002537084 0.004817452 0.000897229 0.013966554 -0.008647757 -0.000597069 0.012556157 0.007599856 0.001905343 0.004286056 -0.006979514 0.006516498 -0.006157807 -0.005740356 0.006722426 -0.009914962 0.002990641 0.000620506 -0.006794440 0.009824132 -0.005636596 0.014534724 0.000958217 0.001911441 -0.005299302 -0.022632423 -0.002059015 -0.013271515 -0.007215795 -0.002036317 -0.008426925 -0.002266715 0.000586579 0.003951718 0.001803749 0.000105716 0.000530482 -0.003514180 0.001006717 0.003802879 0.001687172 0.007333172 0.000715388 0.001572894 -0.004218718 0.000399501 -0.000144495 -0.002445741 0.000404994 -0.000011484 -0.000619440 0.000693360 -0.000216250 -0.001923177 -0.000468337 -0.000805297 -0.001679780 0.001873886 -0.000061778 -0.000886102 -0.004737750 -0.004490191 -0.002219886 -0.006583378 -0.004993565 -0.000806606 -0.000277854 0.002185333 -0.000348841 -0.001957538 0.005675025 0.000919693 -0.005320527 0.000612263 0.000275444 0.001667875 0.000937138 -0.001442455 -0.006295124 0.005255723 -0.000812414 0.000341431 0.002164889 0.000391976 0.022632423 0.005623029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -776.149908767047 -776.150243337811 -0.000334570764 -776.150243501002 -0.000000163191 -776.150244649312 -0.000001148309 -776.150303784679 -0.000059135368 -776.150303950250 -0.000000165571 -776.150304037858 -0.000000087608 -776.150304198290 -0.000000160432 -776.150304213943 -0.000000015652 -776.150304215614 -0.000000001671 -776.150304215717 -0.000000000103 -776.150304215748 -0.000000000032 -776.150304215774 -0.000000000026 -776.150304216 13 7.725726694200e+02 -4.197801093588e+03 1.454466142646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 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0.85987 0.89412 0.90361 0.09262 0.13899 0.18265 1.17428 0.81429 0.72573 0.60652 0.89354 0.90756 0.86468 0.14231 0.17317 0.07505 1.17443 0.81416 0.74654 0.61649 0.72448 0.94018 0.91426 0.05646 0.19815 0.12282 1.17428 0.81406 0.76769 0.25990 0.85353 0.90201 0.84023 0.01834 0.03602 0.19812 1.17441 0.81419 0.78009 0.43084 0.90554 0.84677 0.81404 0.11180 0.12904 0.20505 1.17419 0.81398 0.75113 0.38954 0.92153 0.85129 0.87273 -0.01958 0.11883 0.24017 1.17439 0.81405 0.77642 0.24696 0.89724 0.87179 0.78690 0.06035 -0.01185 0.16737 1.17447 0.81423 0.78174 0.46942 0.84214 0.94224 0.76965 0.20703 0.15798 0.21228 1.17423 0.81443 0.73106 0.70421 0.77636 0.97033 0.94768 0.08802 0.21741 0.20026 0.51066 0.24024 0.51204 0.27097 0.51123 0.25776 0.51434 0.25927 0.51230 0.28344 0.51130 0.28420 0.51174 0.27522 0.51322 0.29905 0.51639 0.25606 0.51165 0.21059 0.51630 0.24356 0.49031 0.17536 0.51119 0.26353 0.50320 0.21182 0.51126 0.26414 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 O N N N N N 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 -0.257507 -0.187610 -0.098065 -0.050861 -0.090412 -0.370947 -0.009300 -0.418571 -0.410694 -0.377140 -0.307969 0.135816 -0.211761 -0.113810 0.216368 -0.371186 -0.623996 0.249102 0.216986 0.231017 0.226390 0.204261 0.204497 0.213032 0.187729 0.227549 0.277758 0.240137 0.334325 0.225282 0.284982 0.224595 0.00000 -1.04908785e+00 2.02223496e-01 5.66663683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6665 0.5140 1.4403 3.0739 -72.8051 -103.9359 -101.4544 7.2535 -0.0391 0.6331 19.9267 -11.2041 -8.7226 7.2535 -0.0391 0.6331 15.7243 3.0480 -5.3997 1.1721 31.8851 1.5858 -6.0329 0.5757 -2.4672 -2.2254 -5029.0181 -777.3185 -397.9926 162.2997 123.4360 -58.5976 -30.1780 39.8642 -49.2441 -1071.9321 -1007.9297 -199.0866 -6.2345 1.6732 -10.2428 0 -776.1503042 4.011E-9 9.485E-6 14.8149987,-8.3299523,-6.4850464,5.3928106,-0.0290366,0.4707002 C01 [X(C11H15N5O1)] -1.0490879 0.2022235 0.5666637 @ 0.000021916 0.000011836 -0.000002693 0.000008804 0.000008259 -0.000008185 -0.000010448 -0.000021658 0.000008602 -0.000002149 -0.000001285 0.000014036 0.000001634 -0.000003660 0.000000508 -0.000001592 0.000011901 -0.000030276 -0.000011158 -0.000013919 0.000000384 -0.000003762 0.000002505 -0.000004286 -0.000004947 -0.000001742 0.000005990 0.000007457 0.000005634 -0.000013370 -0.000027775 -0.000016610 0.000005512 -0.000005169 -0.000004987 0.000004454 0.000003630 0.000018549 -0.000006995 0.000010279 0.000014343 -0.000019578 -0.000006300 -0.000014085 0.000043254 0.000004878 -0.000001332 0.000000275 0.000004254 -0.000004670 0.000000658 0.000008825 0.000001275 0.000004671 0.000000423 0.000005803 -0.000003048 -0.000002180 0.000006243 0.000001264 -0.000001697 0.000006876 -0.000001092 0.000000894 0.000004477 0.000002119 -0.000001496 -0.000001271 -0.000003656 -0.000001487 -0.000000911 -0.000004729 0.000003736 -0.000002757 -0.000002969 0.000006673 -0.000003640 -0.000005413 -0.000005302 0.000000438 -0.000010389 0.000001201 -0.000001779 0.000005128 0.000001521 -0.000002618 0.000001514 -0.000000667 -0.000002599 0.000003460 0.000000200 0.000002521 0.000009615 -0.000000196 -0.000001139 0.000005237 218.15059999999988 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,15,12,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:32ONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s2s3;s3s12;s5s6s14;s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000234506 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.15059999999988 0 1 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,15,12,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:32ONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s2s3;s3s12;s5s6s14;s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25452.inp" -scrdir="/scratch/" chk=000234506-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 000234506 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 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| 0.000194 0.000054 0.101372 0.030440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007506e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.6120155353 200 468 200 62 62 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 32 32 32 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 0 218.15059999999988 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,15,12,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:32ONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s2s3;s3s12;s5s6s14;s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344440 0.000000 4.182808 2.294233 0.000000 4.178252 2.489863 3.650433 0.000000 6.155456 4.099975 3.776995 2.462521 0.000000 6.798481 4.674570 3.083151 4.249052 2.385286 0.000000 1.473126 1.460305 3.703847 3.096304 5.218884 6.094273 0.000000 2.484552 2.505138 4.445307 4.099760 6.159544 6.936405 1.543628 0.000000 2.932570 3.847188 5.906689 5.185908 7.450459 8.405624 2.529878 1.547997 0.000000 2.495081 4.269440 6.231509 5.895294 8.137563 8.939348 2.929057 2.541467 1.547387 0.000000 1.479991 3.681186 5.648033 5.179266 7.372698 8.218833 2.434211 2.923380 2.528798 1.539531 0.000000 3.522054 1.401321 2.332526 1.365847 2.721372 3.693456 2.543599 3.579985 4.894527 5.471838 4.782326 0.000000 2.964010 1.404404 1.346741 3.586062 4.519130 4.336470 2.574468 3.271059 4.667167 4.906367 4.399705 2.249237 0.000000 4.423286 2.238861 1.408548 2.487135 2.410873 2.436941 3.660943 4.568091 6.005245 6.506978 5.825258 1.418022 2.172543 0.000000 5.735899 3.577446 2.593976 2.878859 1.376548 1.370279 4.923269 5.830130 7.245842 7.828262 7.096578 2.423019 3.586284 1.429312 0.000000 5.458652 3.618807 4.099459 1.366969 1.368909 3.621672 4.432086 5.390791 6.524106 7.260577 6.508689 2.257375 4.442580 2.713088 2.360594 0.000000 8.161706 6.038944 4.548173 5.205169 2.892060 1.465102 7.418812 8.268435 9.719258 10.306459 9.553378 4.928053 5.793355 3.810547 2.505457 4.260686 0.000000 2.129895 2.070157 4.337956 2.617275 4.994570 6.283552 1.111621 2.190517 2.812207 3.336630 2.708144 2.593764 3.412834 3.940486 4.996549 3.978153 7.490429 0.000000 2.750178 2.729055 4.205476 4.755241 6.546792 6.946544 2.171356 1.107093 2.189711 2.829841 3.338752 3.957587 2.991116 4.654402 5.994743 5.975178 8.338172 3.095601 0.000000 3.430005 2.770354 4.563187 3.833887 5.800913 6.710983 2.172300 1.105651 2.202941 3.510944 3.917562 3.494193 3.609834 4.480456 5.589908 5.016816 7.958775 2.497548 1.788841 0.000000 3.928056 4.676550 6.576413 6.033977 8.220379 9.096718 3.493454 2.189238 1.105030 2.197094 3.496051 5.719914 5.356684 6.751330 7.984752 7.330558 10.408722 3.827780 2.511893 2.560108 0.000000 3.365295 4.178844 6.388835 4.982621 7.368385 8.618279 2.812977 2.182782 1.109593 2.183304 2.819967 4.989701 5.235334 6.250222 7.369524 6.294505 9.850089 2.639520 3.099795 2.503929 1.777908 0.000000 3.443247 5.311439 7.322300 6.745201 9.067073 9.984061 3.918739 3.509468 2.199225 1.107013 2.174254 6.451346 6.002562 7.548046 8.839289 8.109872 11.330797 4.134471 3.855925 4.366611 2.569980 2.498283 0.000000 2.776912 4.486314 6.156493 6.450691 8.531488 9.050777 3.362431 2.835882 2.186900 1.106975 2.171085 5.814100 4.810206 6.664001 8.051604 7.793186 10.468396 4.039650 2.675517 3.858636 2.509924 3.097800 1.786588 0.000000 2.122384 3.989646 6.110283 4.941948 7.251833 8.394556 2.696366 3.335623 2.818954 2.190020 1.112618 4.841556 4.960719 6.037057 7.182346 6.244015 9.644975 2.491790 4.023439 4.141477 3.840474 2.655551 2.499625 3.097113 0.000000 2.055003 4.397910 6.120811 5.990068 8.055975 8.746565 3.344062 3.905849 3.505328 2.208141 1.101946 5.512112 4.902169 6.425602 7.702464 7.270468 10.090078 3.674592 4.131381 4.946793 4.364980 3.852577 2.576115 2.496231 1.802294 0.000000 2.892853 2.182523 2.162682 4.579521 5.600684 5.245359 2.885271 3.312893 4.560320 4.581353 4.219874 3.284054 1.086443 3.230798 4.620687 5.510149 6.710424 3.903971 2.732587 3.866384 5.156302 5.312909 5.673721 4.256206 4.988743 4.581466 0.000000 6.195404 4.547307 5.192986 2.093233 2.089205 4.472342 5.155943 6.069950 7.054951 7.843709 7.093931 3.253916 5.483825 3.806975 3.327432 1.094299 4.849399 4.513751 6.770037 5.627917 7.852006 6.666486 8.603264 8.481663 6.676908 7.880749 6.535925 0.000000 6.729158 4.688148 2.708795 4.792285 3.280648 1.021961 6.146912 6.924330 8.422337 8.868614 8.192111 3.972198 4.049345 2.571641 2.036256 4.396172 2.164624 6.507909 6.775629 6.789604 9.074780 8.762023 9.944012 8.855769 8.498810 8.650777 4.815236 5.333612 0.000000 8.626997 6.649900 5.048432 5.911512 3.647979 2.130801 8.038140 8.997100 10.428744 10.890440 10.031749 5.594524 6.318385 4.441597 3.229414 4.985934 1.106281 8.125791 9.039277 8.785869 11.168685 10.578515 11.911943 11.027084 10.134223 10.471135 7.178264 5.548140 2.565245 0.000000 8.233427 6.120445 5.002511 4.841871 2.385518 2.083243 7.403719 8.287972 9.674815 10.330022 9.551943 4.860695 6.126115 3.996309 2.570546 3.701446 1.100695 7.312961 8.499610 7.910735 10.390877 9.681451 11.308642 10.605144 9.518594 10.145552 7.124757 4.086096 3.012923 1.796755 0.000000 8.862593 6.649432 5.051775 5.911574 3.648089 2.130899 8.040476 8.731851 10.222299 10.898866 10.263925 5.596511 6.319743 4.443636 3.230579 4.986172 1.106301 8.167655 8.733215 8.337117 10.824083 10.392522 11.941821 11.011291 10.402892 10.841224 7.188554 5.548431 2.569382 1.798376 1.796846 0.000000 C11H15N5O 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 0 218.15059999999988 AuxInfo=1/0/N:17,9,10,8,11,16,13,7,14,15,12,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:32ONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s2s3;s3s12;s5s6s14;s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3860422 0.2248833 0.2094331 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= 8778 NPrTT= 44953 LenC2= 7780 LenP2D= 25637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.56D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -775.927022799549 -775.951646267055 -0.024623467507 -776.107178953251 -0.155532686196 -776.113521819427 -0.006342866176 -776.146653330722 -0.033131511295 -776.149810382321 -0.003157051599 -776.150115843150 -0.000305460829 -776.150153871501 -0.000038028351 -776.150157519200 -0.000003647699 -776.150283023263 -0.000125504063 -776.150283119883 -0.000000096620 -776.150283283844 -0.000000163961 -776.150283411323 -0.000000127479 -776.150283419309 -0.000000007986 -776.150283419970 -0.000000000661 -776.150283420021 -0.000000000050 -776.150283420027 -0.000000000006 -776.150283420 17 7.725727964725e+02 -4.197801175348e+03 1.454466079920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084775. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.64D-15 1.01D-09 XBig12= 4.29D+02 1.53D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 2.23D+02 3.28D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 5.94D-01 8.80D-02. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 2.95D-04 1.22D-03. 64 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 4.80D-08 2.41D-05. 11 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 6.02D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 1.19D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.933 0.886 147.531 -1.961 -2.989 96.080 388.469 12.066 312.863 -4.902 -9.827 150.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1877.500S 2017-12-18T14:02:12.000+01:00 -18.77375 -14.06240 -14.02680 -14.00088 -13.99593 -13.98926 -9.99885 -9.98592 -9.96947 -9.96503 -9.95529 -9.95151 -9.93041 -9.92319 -9.91109 -9.91091 -9.90778 -0.96486 -0.93773 -0.89778 -0.86284 -0.82362 -0.79028 -0.73719 -0.70698 -0.69799 -0.64395 -0.61342 -0.59591 -0.59058 -0.58116 -0.53772 -0.52328 -0.50139 -0.47904 -0.45795 -0.45318 -0.43715 -0.42409 -0.41840 -0.40772 -0.40364 -0.39588 -0.39334 -0.38531 -0.37671 -0.36688 -0.34693 -0.34504 -0.33404 -0.32908 -0.30774 -0.30744 -0.30419 -0.27597 -0.25329 -0.24386 -0.23521 -0.22558 -0.21543 -0.19724 -0.18564 -0.05519 -0.03111 -0.00673 0.05017 0.06619 0.08018 0.08772 0.09429 0.09815 0.10269 0.10517 0.10798 0.11708 0.12873 0.13292 0.13667 0.14284 0.14563 0.15539 0.16372 0.16615 0.17401 0.17982 0.18185 0.19127 0.19313 0.20033 0.20575 0.21106 0.21565 0.23083 0.23462 0.23834 0.24936 0.25544 0.25902 0.26587 0.27398 0.28377 0.28788 0.29824 0.30297 0.31054 0.31335 0.31596 0.32036 0.32704 0.33566 0.34510 0.35679 0.36115 0.37691 0.38475 0.39442 0.39995 0.40874 0.41356 0.41704 0.43283 0.45004 0.46322 0.46636 0.48017 0.48546 0.49485 0.50974 0.53068 0.54434 0.55562 0.56898 0.57866 0.59678 0.60646 0.63319 0.64024 0.66281 0.67654 0.68644 0.70671 0.72158 0.73539 0.77033 0.81182 0.81363 0.82908 0.83696 0.84929 0.87989 0.88577 0.90246 0.91028 0.93183 0.95616 0.96773 0.97734 0.99691 1.01814 1.04728 1.05663 1.06620 1.07257 1.07756 1.09693 1.11310 1.12803 1.15052 1.15418 1.18063 1.18505 1.19118 1.22204 1.22801 1.26272 1.33425 1.35131 1.40496 1.43554 1.48268 1.50927 1.56367 1.77031 22.35659 22.43728 22.47221 22.50201 22.53894 22.55520 22.56895 22.59377 22.64211 22.65283 22.72647 31.47470 31.48368 31.52830 31.55856 31.57337 41.54510 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 O N N N N N 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 -0.257521 -0.187614 -0.098065 -0.050863 -0.090351 -0.370883 -0.009028 -0.418754 -0.410477 -0.377241 -0.308060 0.135789 -0.211824 -0.113828 0.216255 -0.371118 -0.624035 0.249005 0.217004 0.231042 0.226374 0.204184 0.204514 0.213051 0.187750 0.227572 0.277781 0.240131 0.334321 0.225301 0.284993 0.224596 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 N N N C C C C C C C C C C C -0.257521 -0.187614 -0.098065 -0.050863 -0.090351 -0.036563 0.239978 0.029292 0.020080 0.040324 0.107261 0.135789 0.065957 -0.113828 0.216255 -0.130987 0.110855 0.00000 1.05170356e+00 -3.20655106e-01 5.03607006e-01 2.32933207e+02 8.86360079e-01 1.47530721e+02 -1.96126700e+00 -2.98863415e+00 9.60802906e+01 -11.6443 -7.9992 0.0005 0.0007 0.0010 4.6412 19.8743 45.7111 62.7389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9346 45.6727 62.7335 99.9368 115.3125 150.7490 168.5203 200.4106 218.7557 229.6837 249.5146 281.0375 327.5220 365.5738 379.9742 443.7568 452.3462 497.2905 523.1189 561.1137 610.4239 616.2329 643.7733 645.6071 666.2472 717.4981 773.4541 790.3355 798.9687 823.1066 830.4999 848.2085 860.9649 883.1769 925.7695 931.3937 954.2078 993.1268 1012.5885 1043.9442 1071.2218 1083.6289 1090.5184 1121.4005 1122.2124 1146.7263 1165.7625 1166.6137 1190.5269 1212.5017 1249.9584 1252.7687 1281.0997 1300.7529 1313.2390 1318.6048 1333.2177 1338.7443 1344.5391 1361.6263 1364.1349 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0.2400 0.1241 0.2953 0.4706 0.4524 0.3678 1.1672 0.2881 0.6436 0.2613 1.4767 1.2631 1.4272 1.7228 1.5829 1.0801 1.8081 1.1031 0.6817 0.7304 2.7600 1.0800 1.1855 0.7218 1.0234 1.8567 1.4051 1.7805 1.4580 1.3840 2.3058 1.5934 2.0363 0.9577 2.1114 1.5069 1.4197 1.2109 1.5753 1.2906 1.2533 2.1544 3.4011 1.6651 3.7181 1.4837 1.4853 1.5324 1.4024 3.7091 2.0216 1.8583 1.5630 3.5613 1.3696 2.0864 1.3729 1.3659 1.8302 1.4018 1.3672 3.3982 9.5209 7.8750 5.4654 5.6129 5.3971 5.5589 5.5901 5.6066 6.0012 6.0365 6.0578 6.1069 6.1498 6.2772 6.4244 6.8314 8.0096 0.4192 4.5754 2.7709 0.5028 1.8209 2.3024 0.4367 1.7966 0.8679 3.2840 1.2088 0.5434 0.0790 9.1701 1.0782 2.6856 3.8366 2.4348 4.4104 8.7388 106.2614 12.6673 28.9424 22.8110 4.3278 0.1324 12.7302 14.2773 10.6609 10.7560 3.7189 7.2158 12.2313 49.4822 11.3886 16.1888 23.5839 39.8448 132.6133 7.3228 36.5901 14.3822 12.5411 2.7253 0.0267 18.8847 3.7567 17.9502 49.0250 117.9798 24.2121 8.6642 40.7232 49.2471 38.5407 30.5957 13.4700 0.9679 6.1165 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