Gaussian 09 GINC-KIMIK2025 CBGUSER 000296202 EM64L-G09RevD.01 17-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 272.1714999999998 0 1 AuxInfo=1/0/N:21,20,19,17,18,15,16,11,9,10,12,8,7,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:35OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5s6;s9;s11;s1s3s7;s2s4s8;s12;s12;s15;s16;s17s18;s1;s2;s9;s10;s11;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17127.inp" -scrdir="/scratch/" chk=000296202.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 000296202 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 13 20 14 21 13 14 7 9 10 8 10 8 13 14 11 22 23 12 24 15 16 17 25 18 26 19 27 19 28 29 30 31 32 33 34 35 1.37 1.4568 1.3742 1.4546 1.2142 1.2044 1.4153 1.4287 1.4058 1.3872 1.3566 1.4068 1.4664 1.4868 1.3436 1.1083 1.0826 1.4699 1.0933 1.4071 1.4051 1.3959 1.0887 1.3974 1.0898 1.3994 1.0894 1.398 1.0896 1.0888 1.0963 1.0952 1.0942 1.0947 1.0942 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 7 7 9 8 5 5 8 6 6 7 5 5 11 5 5 6 9 9 12 11 11 15 1 1 3 2 2 4 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 30 30 31 2 2 2 33 33 34 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 9 10 10 10 8 13 13 7 14 14 11 22 22 6 23 23 12 24 24 15 16 16 3 7 7 4 8 8 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.2602 116.1678 125.4545 106.604 127.9414 106.3162 105.624 123.1643 131.2094 110.5393 120.2904 129.1567 122.82 113.9577 123.2222 110.9163 124.0895 124.994 122.5748 122.5028 114.9202 118.9994 121.4513 119.5467 122.1459 110.2066 127.6467 123.2987 108.2135 128.4863 120.0578 120.1314 119.8091 120.0337 120.2678 119.6968 120.2246 119.8559 119.9196 120.2606 119.7391 120.0003 119.8746 120.0342 120.0912 101.9875 110.2071 108.8808 112.0214 112.2613 111.0824 109.3839 109.805 102.2838 110.9313 111.9421 112.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 21 21 14 14 14 9 9 10 10 7 7 10 10 7 7 9 9 10 10 8 8 5 5 13 13 5 5 8 8 6 6 7 7 5 5 22 22 9 9 24 24 11 11 16 16 11 11 15 15 12 12 25 25 12 12 26 26 15 15 27 27 16 16 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 20 20 20 14 14 21 21 21 7 7 7 7 9 9 9 9 10 10 10 10 8 8 10 10 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 7 30 31 32 4 8 33 34 35 8 13 8 13 11 22 11 22 6 23 6 23 7 14 5 23 6 14 6 14 1 3 1 3 2 4 2 4 12 24 12 24 15 16 15 16 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 0.1309 -179.5687 169.6929 50.5753 -71.4964 1.0138 -178.5768 63.4299 -58.5235 -177.7531 -179.8926 0.6105 -0.0119 -179.5087 -175.9801 4.1481 4.1647 -175.7071 -0.0694 -179.9266 179.8075 -0.0497 -0.1298 178.6454 0.1219 179.9775 0.0876 -178.5485 179.5277 0.8916 179.6301 -0.0488 0.2742 -179.4047 88.9238 -90.6391 -92.5554 87.8818 -179.8815 -0.4425 -0.0215 179.4174 146.0937 -34.4958 -33.3845 146.0259 179.9626 -0.5268 0.5407 -179.9487 -179.7196 -0.1995 -0.3123 179.2078 -0.4039 179.6394 -179.9161 0.1272 -0.0539 179.9652 -179.5768 0.4423 0.0356 -179.8971 179.9923 0.0596 0.1941 -179.8733 -179.8251 0.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9844 LenP2D= 31166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00154 0.00349 0.00462 0.01047 0.01254 0.01443 0.01594 0.01680 0.01778 0.01851 0.01958 0.02053 0.02063 0.02075 0.02102 0.02111 0.02114 0.02117 0.02123 0.02132 0.02146 0.02315 0.02877 0.03837 0.04914 0.05628 0.06025 0.10131 0.10191 0.10560 0.10635 0.15487 0.15896 0.15970 0.15983 0.15996 0.16000 0.16004 0.16005 0.16016 0.16038 0.16085 0.16143 0.16386 0.16602 0.20001 0.21962 0.22037 0.22430 0.22781 0.23106 0.23767 0.23893 0.24470 0.25004 0.25053 0.25170 0.25567 0.26342 0.26582 0.27921 0.32585 0.33071 0.34091 0.34198 0.34236 0.34279 0.34322 0.34346 0.34559 0.34833 0.34868 0.34886 0.34926 0.34966 0.35315 0.35729 0.35781 0.37489 0.37599 0.38581 0.41067 0.41372 0.41635 0.42158 0.44937 0.45133 0.45616 0.45933 0.46311 0.47080 0.49253 0.50154 0.51997 0.56510 0.57875 0.84277 0.99960 RFO step: Lambda=-1.77119580D-08. 1 2 3 0.00134967 0.00000109 0.00000000 0.00000081 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.61666 2.80034 2.63010 2.80096 2.38560 2.36943 2.67674 2.69492 2.64096 2.64819 2.54117 2.66753 2.78195 2.81072 2.57793 2.06386 2.05231 2.78115 2.07720 2.69212 2.69531 2.66537 2.07371 2.66051 2.07028 2.67123 2.07017 2.67756 2.07045 2.07002 2.07526 2.08362 2.08398 2.08469 2.08471 2.07607 2.02182 2.00920 2.20291 1.85507 2.22512 1.83987 1.84075 2.14382 2.29827 1.92730 2.11462 2.23391 2.15811 1.96862 2.15646 1.96179 2.14443 2.17625 2.18899 2.08267 2.01141 2.06728 2.15352 2.06239 2.15345 1.93343 2.19629 2.15543 1.93199 2.19542 2.11418 2.08054 2.08846 2.10590 2.09846 2.07882 2.09510 2.09181 2.09627 2.10339 2.08805 2.09173 2.08539 2.09966 2.09814 1.82399 1.91827 1.92457 1.93852 1.94493 1.91212 1.92308 1.92581 1.82569 1.90475 1.94072 1.94297 0.13416 -3.01337 3.13451 1.05318 -1.05661 0.04321 -3.07148 1.06117 -1.04335 -3.13472 -3.12870 -0.01258 -0.00062 3.11549 2.81932 -0.32399 -0.30592 2.83396 0.00078 3.10364 3.12863 -0.05169 0.00017 3.02159 -0.00059 -3.10262 0.00030 -3.01076 -3.11264 0.15949 -2.70858 0.42690 0.40014 -2.74757 0.76675 -2.34719 -2.51788 0.65137 3.09954 -0.05914 -0.04015 3.08435 3.08698 -0.05325 -0.03814 3.10481 -3.13573 0.00321 0.00458 -3.13966 3.13403 -0.01172 -0.00621 3.13123 -0.00073 3.14111 -3.13967 0.00218 0.00405 -3.14118 -3.13344 0.00452 -0.00158 -3.14065 3.13976 0.00068 -0.00007 3.13901 -3.13802 0.00106 0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 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 0.00001 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 0.00002 -0.00007 0.00005 0.00003 -0.00007 0.00006 -0.00005 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00008 0.00001 0.00001 0.00000 -0.00009 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00010 -0.00003 0.00013 -0.00002 0.00001 0.00015 -0.00018 0.00001 -0.00013 0.00008 0.00005 -0.00002 -0.00003 0.00002 0.00005 -0.00006 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00005 0.00002 -0.00006 -0.00001 -0.00004 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00031 -0.00038 -0.00032 0.00015 0.00010 -0.00079 -0.00078 -0.00076 -0.00003 -0.00059 0.00005 -0.00051 0.00098 0.00098 0.00089 0.00089 -0.00007 0.00005 0.00001 0.00013 -0.00003 -0.00036 0.00007 -0.00006 -0.00001 0.00036 0.00061 0.00098 0.00004 0.00005 -0.00067 -0.00066 0.00023 0.00018 -0.00016 -0.00022 0.00005 0.00008 0.00005 0.00008 0.00014 0.00019 0.00011 0.00016 0.00003 0.00005 -0.00002 0.00000 -0.00006 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00005 0.00000 0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00006 -0.00005 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00011 0.00012 -0.00187 -0.00194 -0.00194 -0.00003 -0.00002 -0.00015 -0.00017 -0.00015 -0.00009 -0.00011 0.00003 0.00001 0.00039 0.00044 0.00023 0.00028 -0.00001 0.00000 0.00012 0.00013 0.00004 -0.00005 -0.00002 -0.00003 -0.00005 0.00005 -0.00002 0.00007 0.00015 0.00017 0.00013 0.00014 -0.00054 -0.00054 -0.00065 -0.00065 0.00018 0.00010 0.00012 0.00004 0.00025 0.00022 0.00033 0.00030 0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00006 0.00003 -0.00012 0.00006 0.00004 -0.00003 0.00003 -0.00005 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00006 0.00002 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00015 -0.00003 0.00018 -0.00001 0.00002 0.00013 -0.00017 -0.00001 -0.00007 0.00003 0.00008 -0.00004 -0.00004 0.00002 0.00004 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 0.00006 -0.00004 -0.00004 0.00001 0.00002 0.00005 0.00001 -0.00006 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00008 -0.00008 0.00009 -0.00002 -0.00005 0.00000 -0.00005 -0.00003 0.00003 0.00004 0.00000 0.00009 0.00011 -0.00218 -0.00232 -0.00225 0.00012 0.00008 -0.00094 -0.00095 -0.00090 -0.00013 -0.00071 0.00008 -0.00050 0.00137 0.00142 0.00112 0.00117 -0.00008 0.00005 0.00013 0.00026 0.00001 -0.00041 0.00005 -0.00009 -0.00006 0.00041 0.00059 0.00105 0.00020 0.00022 -0.00054 -0.00052 -0.00031 -0.00036 -0.00081 -0.00087 0.00023 0.00017 0.00017 0.00012 0.00039 0.00041 0.00044 0.00046 0.00005 0.00003 0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 2.61660 2.80037 2.62999 2.80101 2.38564 2.36939 2.67678 2.69487 2.64094 2.64820 2.54120 2.66751 2.78194 2.81077 2.57795 2.06386 2.05230 2.78108 2.07720 2.69214 2.69532 2.66535 2.07372 2.66049 2.07029 2.67122 2.07017 2.67756 2.07045 2.07002 2.07525 2.08361 2.08399 2.08468 2.08470 2.07606 2.02181 2.00923 2.20276 1.85504 2.22530 1.83986 1.84077 2.14395 2.29810 1.92729 2.11455 2.23394 2.15819 1.96858 2.15642 1.96182 2.14447 2.17619 2.18902 2.08265 2.01139 2.06727 2.15358 2.06234 2.15341 1.93344 2.19632 2.15548 1.93199 2.19536 2.11421 2.08052 2.08845 2.10592 2.09849 2.07877 2.09510 2.09180 2.09628 2.10341 2.08804 2.09172 2.08537 2.09969 2.09813 1.82398 1.91835 1.92449 1.93861 1.94491 1.91207 1.92309 1.92575 1.82567 1.90478 1.94076 1.94297 0.13425 -3.01326 3.13233 1.05086 -1.05886 0.04333 -3.07141 1.06022 -1.04430 -3.13562 -3.12883 -0.01329 -0.00054 3.11500 2.82069 -0.32257 -0.30480 2.83513 0.00070 3.10369 3.12876 -0.05143 0.00017 3.02118 -0.00054 -3.10271 0.00024 -3.01035 -3.11205 0.16055 -2.70838 0.42711 0.39959 -2.74809 0.76644 -2.34755 -2.51870 0.65051 3.09977 -0.05897 -0.03998 3.08447 3.08737 -0.05284 -0.03770 3.10528 -3.13569 0.00325 0.00460 -3.13965 3.13400 -0.01176 -0.00622 3.13121 -0.00074 3.14110 -3.13967 0.00218 0.00403 -3.14118 -3.13345 0.00453 -0.00159 -3.14064 3.13975 0.00070 -0.00004 3.13901 -3.13801 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.005899 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.379219e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 13 20 14 21 13 14 7 9 10 8 10 8 13 14 11 22 23 12 24 15 16 17 25 18 26 19 27 19 28 29 30 31 32 33 34 35 1.3847 1.4819 1.3918 1.4822 1.2624 1.2538 1.4165 1.4261 1.3975 1.4014 1.3447 1.4116 1.4721 1.4874 1.3642 1.0921 1.086 1.4717 1.0992 1.4246 1.4263 1.4105 1.0974 1.4079 1.0955 1.4136 1.0955 1.4169 1.0956 1.0954 1.0982 1.1026 1.1028 1.1032 1.1032 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 7 7 9 8 5 5 8 6 6 7 5 5 11 5 5 6 9 9 12 11 11 15 1 1 3 2 2 4 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 30 30 31 2 2 2 33 33 34 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 9 10 10 10 8 13 13 7 14 14 11 22 22 6 23 23 12 24 24 15 16 16 3 7 7 4 8 8 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.8416 115.1184 126.2174 106.2876 127.4899 105.4169 105.467 122.8317 131.6812 110.4259 121.1588 127.9936 123.6504 112.7936 123.5559 112.4026 122.8667 124.6901 125.4197 119.3284 115.2454 118.4464 123.3875 118.166 123.3834 110.7773 125.8383 123.497 110.6947 125.7883 121.1336 119.206 119.6602 120.6593 120.2328 119.1074 120.0407 119.8522 120.1072 120.5156 119.6366 119.8474 119.4839 120.3016 120.2143 104.507 109.9089 110.2698 111.0688 111.4363 109.5566 110.1845 110.3406 104.6044 109.1343 111.1948 111.3243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 13 13 13 21 21 14 14 14 9 9 10 10 7 7 10 10 7 7 9 9 10 10 8 8 5 5 13 13 5 5 8 8 6 6 7 7 5 5 22 22 9 9 24 24 11 11 16 16 11 11 15 15 12 12 25 25 12 12 26 26 15 15 27 27 16 16 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 20 20 20 14 14 21 21 21 7 7 7 7 9 9 9 9 10 10 10 10 8 8 10 10 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 7 30 31 32 4 8 33 34 35 8 13 8 13 11 22 11 22 6 23 6 23 7 14 5 23 6 14 6 14 1 3 1 3 2 4 2 4 12 24 12 24 15 16 15 16 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 7.6869 -172.6533 179.5941 60.3428 -60.5392 2.4755 -175.983 60.8003 -59.7796 -179.606 -179.2614 -0.7209 -0.0358 178.5047 161.5352 -18.5632 -17.528 162.3737 0.0449 177.8256 179.2575 -2.9618 0.0095 173.1246 -0.0338 -177.7668 0.017 -172.5038 -178.3409 9.1383 -155.1903 24.4593 22.9261 -157.4243 43.9313 -134.484 -144.2639 37.3208 177.5906 -3.3885 -2.3006 176.7203 176.8712 -3.0512 -2.1851 177.8925 -179.6643 0.1842 0.2622 -179.8894 179.5667 -0.6714 -0.3558 179.406 -0.0421 179.9725 -179.8898 0.1247 0.2318 -179.9764 -179.5328 0.2591 -0.0906 -179.9461 179.8948 0.0392 -0.0038 179.8519 -179.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,11,9,10,12,8,7,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:35OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5s6;s9;s11;s1s3s7;s2s4s8;s12;s12;s15;s16;s17s18;s1;s2;s9;s10;s11;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.341084 0.000000 2.262963 5.028558 0.000000 3.300957 2.270801 5.111514 0.000000 3.669817 4.354164 2.990563 4.540727 0.000000 4.225530 3.150118 4.689288 3.311888 2.275596 0.000000 2.326957 3.299528 2.408179 3.430169 1.415326 2.296258 0.000000 2.875389 2.318659 3.729092 2.426894 2.248288 1.387180 1.406823 0.000000 4.388080 5.650852 2.910804 5.847468 1.428729 3.660063 2.527904 3.636413 0.000000 4.558207 4.238138 4.333265 4.437143 1.405767 1.356636 2.261950 2.195934 2.547012 0.000000 5.724500 6.730384 4.184976 6.923394 2.434666 4.339233 3.750944 4.664289 1.343641 3.022490 0.000000 6.713432 8.062574 4.835552 8.262581 3.796729 5.803410 4.995656 6.044742 2.468349 4.491936 1.469916 0.000000 1.369950 3.865055 1.214161 3.933055 2.534564 3.734625 1.466365 2.616778 3.046924 3.672723 4.388433 5.343907 0.000000 2.895955 1.374241 4.525190 1.204417 3.710004 2.493024 2.613623 1.486751 5.057039 3.609247 6.138558 7.496784 3.312101 0.000000 7.964473 9.024235 6.126885 9.389156 4.864024 6.660575 6.146606 7.082195 3.657600 5.314248 2.479107 1.407088 6.600973 8.557559 0.000000 6.700360 8.588248 4.602373 8.614633 4.410705 6.584625 5.366933 6.581130 3.007623 5.364778 2.508000 1.405051 5.364447 7.950661 2.429803 0.000000 9.015893 10.305874 7.018484 10.657946 6.142908 8.028041 7.361267 8.381109 4.844203 6.685277 3.763698 2.428210 7.650812 9.843828 1.395945 2.799215 0.000000 7.928105 9.930209 5.743820 9.986480 5.793541 7.966755 6.728373 7.965568 4.377719 6.726574 3.783565 2.427448 6.620037 9.324937 2.798412 1.397445 2.421024 0.000000 9.002933 10.717277 6.857675 10.929083 6.536620 8.605278 7.614451 8.771634 5.137195 7.296307 4.274860 2.805175 7.662141 10.189377 2.423553 2.424056 1.399375 1.397951 0.000000 1.456822 4.504280 2.675078 4.421681 4.920532 5.680022 3.681257 4.331835 5.375802 5.941542 6.709273 7.494389 2.401073 4.208568 8.776151 7.244848 9.687518 8.333590 9.493120 0.000000 4.184723 1.454599 6.160639 2.693656 5.785589 4.473626 4.658046 3.679353 7.073771 5.646161 8.177079 9.500382 5.015511 2.401561 10.474447 9.979007 11.748027 11.312695 12.133387 5.061137 0.000000 4.003424 5.863467 2.103459 6.064618 2.134413 4.392336 2.704516 4.037658 1.108346 3.466876 2.160012 2.759928 2.640067 5.315723 4.043166 2.811967 5.021077 4.101291 5.047729 4.742347 7.221876 0.000000 5.620561 5.174856 5.191842 5.389129 2.203240 2.167284 3.304152 3.244099 2.900170 1.082619 2.872813 4.280859 4.663163 4.599658 4.871988 5.345927 6.262634 6.637465 7.029662 6.982244 6.557460 3.965184 0.000000 6.311685 6.833487 5.044925 7.016542 2.719810 4.112848 4.132322 4.754781 2.139951 2.760092 1.093301 2.170310 5.045667 6.235852 2.699313 3.389137 4.067936 4.553598 4.826655 7.430760 8.279347 3.140526 2.235785 0.000000 8.244042 8.892338 6.602395 9.380129 4.907933 6.421195 6.257900 7.020808 3.923810 5.090500 2.688319 2.168636 6.911485 8.497860 1.088656 3.418495 2.155170 3.887057 3.408299 9.180093 10.341170 4.520053 4.484688 2.512968 0.000000 5.921683 8.094442 3.815405 7.952245 4.080605 6.284099 4.821790 6.096948 2.779406 5.187537 2.739220 2.169176 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5.631289 6.889330 4.247735 6.862058 2.459831 4.355192 3.764488 4.679832 1.364182 3.051924 0.000000 6.669258 8.324691 4.961077 8.161673 3.838881 5.820965 5.045262 6.083308 2.520740 4.513356 1.471722 0.000000 1.384676 4.483706 1.262406 3.422281 2.536677 3.756626 1.472142 2.631269 3.058493 3.666264 4.387852 5.399446 0.000000 3.034956 1.391790 4.510149 1.253846 3.705046 2.516544 2.605711 1.487367 5.053086 3.601343 6.152025 7.534387 3.311874 0.000000 7.953725 9.277711 6.358233 9.350526 4.944637 6.673716 6.240135 7.140701 3.772925 5.342388 2.488547 1.424606 6.722554 8.620615 0.000000 6.714926 8.979790 4.693120 8.477013 4.473451 6.657090 5.446581 6.667716 3.048885 5.423574 2.551583 1.426298 5.439766 8.033350 2.445827 0.000000 9.062033 10.644467 7.304812 10.617371 6.248743 8.062417 7.493524 8.473429 4.982258 6.728625 3.795658 2.469146 7.825811 9.943292 1.410453 2.827563 0.000000 7.992800 10.381944 5.908418 9.853236 5.878304 8.044574 6.842491 8.074766 4.453797 6.788924 3.831433 2.462600 6.751657 9.434870 2.817043 1.407880 2.444848 0.000000 9.084989 11.149865 7.118644 10.849031 6.647632 8.672850 7.758619 8.889892 5.262363 7.359067 4.325383 2.854673 7.844207 10.313296 2.446162 2.452669 1.413552 1.416904 0.000000 1.481878 5.319134 2.744139 3.898118 4.935947 5.746197 3.719060 4.398425 5.380220 5.957554 6.662115 7.503715 2.429422 4.303521 8.838694 7.294453 9.815574 8.448066 9.647081 0.000000 4.906920 1.482202 6.796070 2.729588 5.970675 4.279644 4.962338 3.734647 7.355739 5.574713 8.345156 9.770974 5.569354 2.425980 10.750607 10.369342 12.112146 11.771355 12.584890 5.905357 0.000000 4.030152 6.351281 2.178931 5.671623 2.105542 4.363588 2.711727 4.032371 1.092146 3.414722 2.168144 2.835918 2.687178 5.298166 4.235132 2.819720 5.249277 4.186349 5.235474 4.814813 7.673970 0.000000 5.603655 4.989593 5.192884 5.561137 2.186306 2.156418 3.292976 3.238410 2.863759 1.086035 2.893216 4.269923 4.652414 4.599526 4.852857 5.369340 6.246936 6.651845 7.033912 6.991509 6.416059 3.882436 0.000000 6.124146 6.736687 5.064450 7.052398 2.703260 4.084480 4.083439 4.708125 2.130309 2.773602 1.099206 2.180397 4.977072 6.191919 2.632179 3.493010 4.041365 4.642897 4.869743 7.293843 8.214288 3.125647 2.296254 0.000000 8.206583 9.052996 6.848275 9.381522 4.983241 6.403580 6.339918 7.055699 4.045580 5.101605 2.682252 2.181591 7.026036 8.539589 1.097361 3.441179 2.173806 3.914402 3.438320 9.224062 10.533973 4.734021 4.450374 2.353115 0.000000 5.935395 8.520906 3.778957 7.782923 4.134925 6.391233 4.887018 6.196616 2.772996 5.269978 2.802094 2.192738 4.666521 7.469929 3.446030 1.095545 3.922955 2.164009 3.438015 6.399554 9.849268 2.175763 5.420143 3.877539 4.356936 0.000000 10.036487 11.409746 8.353417 11.523764 7.118863 8.789172 8.406546 9.307613 5.925243 7.460672 4.662400 3.457671 8.818934 10.789041 2.174326 3.923040 1.095487 3.440222 2.179854 10.832018 12.887813 6.279223 6.871287 4.711255 2.498785 5.018436 0.000000 8.269903 10.976406 6.085210 10.251258 6.538401 8.764758 7.358493 8.659535 5.127005 7.561603 4.717742 3.451851 7.071208 9.949232 3.912676 2.169814 3.438074 1.095637 2.180203 8.544479 12.318835 4.651519 7.520723 5.614497 5.010036 2.482604 4.346893 0.000000 10.071981 12.237321 8.060930 11.900044 7.733959 9.767588 8.822813 9.973659 6.340405 8.452685 5.420725 3.950078 8.846597 11.389013 3.440372 3.444126 2.181872 2.183959 1.095409 10.557808 13.668780 6.257434 8.111607 5.943404 4.344386 4.338528 2.515761 2.513447 0.000000 2.053598 5.233918 3.805570 3.945470 5.700638 6.184774 4.400826 4.809895 6.285339 6.580462 7.549736 8.456524 3.302311 4.416359 9.756604 8.316433 10.766738 9.477638 10.646555 1.098179 5.584649 5.812013 7.641343 8.097110 10.080420 7.452551 11.760482 9.591810 11.562748 0.000000 2.127083 5.752839 2.774953 3.950888 5.221777 6.075653 4.029799 4.731108 5.615385 6.267784 6.942857 7.730666 2.721267 4.591164 9.118181 7.404939 10.055890 8.529704 9.799175 1.102604 6.269298 4.942441 7.289637 7.644679 9.566622 6.428640 11.105415 8.542578 10.687731 1.814473 0.000000 2.131769 6.124929 2.689099 4.895363 5.132968 6.270095 4.114600 5.010656 5.315121 6.284863 6.504556 7.178320 2.728298 5.149660 8.491079 6.854813 9.366174 7.909200 9.112350 1.102796 6.819404 4.653542 7.255814 7.213365 8.952153 5.969908 10.382346 7.944497 9.970980 1.818617 1.801650 0.000000 5.387792 2.131262 7.110778 2.734393 6.295497 4.542632 5.314224 4.066254 7.689525 5.852082 8.702407 10.126715 5.944637 2.721652 11.128978 10.696917 12.489284 12.102392 12.941279 6.340575 1.103168 7.984763 6.657452 8.588605 10.926748 10.147858 13.277412 12.629470 14.025138 6.080896 6.526112 7.326773 0.000000 4.553761 2.133232 6.650505 2.692645 6.303824 4.922717 5.133258 4.107237 7.619154 6.133450 8.696647 10.072626 5.453092 2.716626 11.125656 10.554309 12.450410 11.938922 12.828459 5.334562 1.103180 7.804613 7.062415 8.676235 10.991750 9.957533 13.271416 12.412994 13.895989 4.849323 5.725656 6.267713 1.797722 0.000000 5.756680 2.055486 7.658956 3.794528 6.583267 4.730959 5.701185 4.422983 7.976290 6.036009 8.856093 10.301553 6.407945 3.304562 11.183949 11.003140 12.565011 12.400587 13.130797 6.788069 1.098607 8.393295 6.775238 8.608872 10.874153 10.560107 13.279489 13.007071 14.219003 6.419762 7.243257 7.640015 1.816660 1.818074 0.000000 0.6960189 0.1272337 0.1099831 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9760 LenP2D= 30840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 225 225 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -988.746972026550 -988.562001179495 0.184970847055 -988.981443156181 -0.419441976686 -988.918373290286 0.063069865895 -989.066037924375 -0.147664634088 -989.108644063685 -0.042606139310 -989.110116088376 -0.001472024691 -989.110482815934 -0.000366727559 -989.110517124026 -0.000034308092 -989.110523379660 -0.000006255633 -989.110626539364 -0.000103159704 -989.110625904165 0.000000635199 -989.110626921107 -0.000001016942 -989.110626944260 -0.000000023153 -989.110626986951 -0.000000042691 -989.110626989737 -0.000000002786 -989.110626989879 -0.000000000143 -989.110626989892 -0.000000000013 -989.110626990 18 9.854463129610e+02 -5.409389515259e+03 1.885071960471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10403744e-01 -6.16341361e-01 8.16921288e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016115792 0.012154215 -0.003585056 -0.010845485 0.005343287 0.012529175 -0.058219069 -0.039798347 0.011037128 0.033623847 -0.018146473 -0.057691966 0.000041388 0.005149525 -0.001274608 -0.007101012 0.008633565 -0.001778102 0.000011424 0.002753461 -0.001403095 -0.009826771 -0.002121391 -0.002450575 0.015727148 -0.011685624 0.001077111 0.010614020 -0.014187447 0.002205492 -0.014965178 0.005457182 -0.000232686 0.011976920 0.006397072 -0.001901316 0.038575151 0.039923940 -0.009661027 -0.033122856 0.012235077 0.044175208 -0.001775903 0.005397709 -0.000995319 0.001968382 -0.008394626 -0.000777330 -0.007440616 0.007087710 0.004107527 0.000272853 -0.010792115 -0.002070909 -0.011028975 -0.003025852 0.002057687 0.008156201 -0.000394795 -0.002059102 0.002031854 0.001809187 0.007455720 0.001299490 0.010666581 -0.002683580 -0.001092370 0.001161489 0.000107970 0.003052451 0.003556959 0.001250248 0.001979931 0.004851420 0.000939365 0.002852203 -0.001501422 -0.002353365 -0.003110118 0.002584999 0.001629978 -0.001080158 -0.003815383 -0.001249485 -0.004426365 -0.001471948 0.000367844 0.001229786 -0.006682893 0.001731371 -0.002173998 -0.004754617 -0.001078276 -0.000790574 -0.005216763 0.004708433 0.005855405 0.001757687 -0.002437780 0.004772240 -0.004436553 -0.001436015 0.006842959 -0.000494817 0.001739335 0.058219069 0.013640361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.126401158799 -989.126417184809 -0.000016026010 -989.126417060195 0.000000124614 -989.126417247509 -0.000000187313 -989.126417267576 -0.000000020067 -989.126417276541 -0.000000008966 -989.126417276675 -0.000000000134 -989.126417276670 0.000000000005 -989.126417276675 -0.000000000005 -989.126417277 9 9.845570382597e+02 -5.370791591609e+03 1.866413907747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816730 -18.804267 -18.772482 -18.758249 -14.097819 -14.014640 -10.048547 -10.031636 -9.977090 -9.973722 -9.959068 -9.958516 -9.954964 -9.946441 -9.933618 -9.932109 -9.918606 -9.917906 -9.917650 -9.917484 -9.917133 -1.021228 -1.006443 -0.968957 -0.940990 -0.927366 -0.849240 -0.792036 -0.745026 -0.726662 -0.687732 -0.684342 -0.673976 -0.655510 -0.611307 -0.600821 -0.574912 -0.560999 -0.543839 -0.510849 -0.506946 -0.485567 -0.476843 -0.459135 -0.450421 -0.439632 -0.429422 -0.425575 -0.419663 -0.416266 -0.413725 -0.405619 -0.398222 -0.387559 -0.384332 -0.383786 -0.371113 -0.363843 -0.358153 -0.351433 -0.345041 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0.731762 0.742101 0.757515 0.773836 0.788325 0.815910 0.834605 0.840381 0.854335 0.863959 0.877385 0.882844 0.893764 0.907314 0.928779 0.935502 0.949508 0.957099 0.966686 0.983431 1.016954 1.033443 1.034310 1.046465 1.057336 1.064604 1.069942 1.088183 1.101487 1.112522 1.125428 1.151413 1.166096 1.201070 1.207892 1.243156 1.262048 1.278401 1.357545 1.397042 1.454940 1.491378 1.515904 1.654667 1.682922 1.722702 1.768286 22.260681 22.318614 22.454089 22.471329 22.499556 22.508748 22.527866 22.542598 22.566579 22.597865 22.626098 22.675959 22.698812 22.736758 22.766596 31.458369 31.542886 41.488606 41.506305 41.543006 41.559861 29.115657 29.115809 29.117146 29.117006 22.044607 22.046402 15.956158 15.956115 15.954322 15.953644 15.952738 15.955112 15.958380 15.958444 15.955264 15.953807 15.954694 15.955738 15.955371 15.956193 15.954924 2.466166 2.483745 1.861449 2.797805 2.825758 2.023274 1.505034 1.709921 1.690928 1.621124 1.680586 1.729936 1.719885 1.675534 1.724089 1.583456 1.426090 1.563636 1.784774 1.667514 1.552369 1.148988 1.584919 1.568686 1.312333 1.455867 1.560881 1.471952 1.651362 1.436463 1.641568 1.903588 1.478827 1.411015 1.331934 1.602551 1.405091 1.396763 1.392019 1.084776 1.446868 2.126503 1.369336 1.421236 2.198608 1.527372 2.088297 2.208205 2.306381 1.813088 1.310572 1.936751 2.276124 1.428991 1.809359 1.771869 1.444189 2.107666 1.904831 1.737065 2.196855 2.052950 2.079079 1.427123 1.285525 1.336510 1.601804 1.271945 1.403730 1.610502 1.889067 1.311716 1.198206 1.535890 1.952313 1.778281 1.990623 1.136087 1.361694 1.390362 1.641365 1.755686 1.593947 1.485015 1.373182 1.113918 1.400726 1.465840 1.284674 1.766269 1.541363 1.721536 1.571369 1.518262 1.311382 1.630516 1.688825 1.880289 1.762517 1.456370 1.716532 1.486516 1.544326 2.020071 1.399413 2.086510 1.431791 1.844902 2.145056 1.756991 1.769460 1.462309 1.456326 1.869653 1.537407 2.124688 2.069061 2.082488 1.900113 1.864371 1.998975 1.888391 1.892770 1.867610 2.153786 1.956597 2.606379 1.734975 2.356922 2.035394 2.516501 1.966072 2.525558 2.088472 2.711310 2.193581 2.619993 2.318065 2.578885 2.253720 2.541101 2.653351 2.443424 2.133994 2.508656 2.301331 2.219400 2.222061 2.504513 2.682187 2.515267 2.496161 2.542450 2.630704 2.492333 2.786792 2.941254 2.641159 2.739976 2.743021 2.809098 2.907499 2.854341 2.780415 2.791192 2.873662 2.768145 2.942575 2.827823 2.963486 3.005953 2.805476 2.520939 2.670721 2.781735 2.659117 2.684461 2.942754 2.754396 2.592004 2.861973 2.659604 2.904288 2.818506 2.861744 3.266604 2.720008 2.863642 3.414074 3.076767 4.219754 3.374594 5.069075 5.104079 5.186321 5.385745 57.410319 57.413002 57.400118 57.401998 57.393219 57.390499 57.402255 57.405425 57.404437 57.391246 57.398686 57.397892 57.394402 57.397453 57.379364 80.070311 80.068436 105.850080 105.849565 105.841186 105.839171 9.845570382597D+02 PT7599.400S 2018-04-17T19:22:42.000+02:00 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 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.264896 -0.239115 -0.254182 -0.186156 -0.201901 -0.071552 0.113237 0.021766 -0.146349 -0.224454 -0.298421 0.433844 0.231446 0.170686 -0.409118 -0.387400 -0.229956 -0.234113 -0.239576 -0.499161 -0.498733 0.299899 0.262689 0.219924 0.240204 0.251584 0.232396 0.233176 0.235433 0.237880 0.245422 0.240789 0.243749 0.237498 0.233463 0.00000 -14.01464 -10.04855 -10.03164 -9.97709 -9.97372 -9.95907 -9.95852 -9.95496 -9.94644 -9.93362 -9.93211 -9.91861 -9.91791 -9.91765 -9.91748 -9.91713 -1.02123 -1.00644 -0.96896 -0.94099 -0.92737 -0.84924 -0.79204 -0.74503 -0.72666 -0.68773 -0.68434 -0.67398 -0.65551 -0.61131 -0.60082 -0.57491 -0.56100 -0.54384 -0.51085 -0.50695 -0.48557 -0.47684 -0.45913 -0.45042 -0.43963 -0.42942 -0.42557 -0.41966 -0.41627 -0.41373 -0.40562 -0.39822 -0.38756 -0.38433 -0.38379 -0.37111 -0.36384 -0.35815 -0.35143 -0.34504 -0.32024 -0.31339 -0.30994 -0.30699 -0.30154 -0.26913 -0.26584 -0.25537 -0.24718 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1.04647 1.05734 1.06460 1.06994 1.08818 1.10149 1.11252 1.12543 1.15141 1.16610 1.20107 1.20789 1.24316 1.26205 1.27840 1.35755 1.39704 1.45494 1.49138 1.51590 1.65467 1.68292 1.72270 1.76829 22.26068 22.31861 22.45409 22.47133 22.49956 22.50875 22.52787 22.54260 22.56658 22.59787 22.62610 22.67596 22.69881 22.73676 22.76660 31.45837 31.54289 41.48861 41.50630 41.54301 41.55986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81673 -18.80427 -18.77248 -18.75825 -14.09782 -14.01464 -10.04855 -10.03164 -9.97709 -9.97372 -9.95907 -9.95852 -9.95496 -9.94644 -9.93362 -9.93211 -9.91861 -9.91791 -9.91765 -9.91748 -9.91713 -1.02123 -1.00644 -0.96896 -0.94099 -0.92737 -0.84924 -0.79204 -0.74503 -0.72666 -0.68773 -0.68434 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85926 0.95340 0.89477 1.14485 1.04855 1.22184 0.32206 0.24353 0.43055 1.13243 0.85924 0.95635 0.89389 1.00213 1.20063 1.20469 0.19040 0.39254 0.40772 1.13253 0.85916 0.97286 0.87230 1.10628 1.21222 1.05657 0.31718 0.36588 0.38207 1.13255 0.85913 0.97728 0.86341 1.26257 1.05753 1.05068 0.39570 0.30170 0.33428 1.15925 0.83093 0.83751 0.71431 0.99527 0.99409 1.08930 0.10310 0.07417 0.40722 1.15989 0.83015 0.89649 0.78588 0.97592 1.06179 0.84959 0.01902 0.18628 0.28134 1.17426 0.81399 0.75407 0.37078 0.82580 0.89400 0.88587 -0.07366 -0.04818 0.22520 1.17431 0.81389 0.75897 0.45982 0.91293 0.84624 0.83553 -0.02379 0.01572 0.22963 1.17433 0.81415 0.75746 0.47393 0.81229 0.96907 0.82220 0.01872 0.10460 0.21500 1.17437 0.81420 0.78046 0.43017 0.90199 0.84913 0.83167 0.13147 0.11385 0.20920 1.17436 0.81397 0.75023 0.56153 0.91613 0.91960 0.78464 -0.00277 0.14409 0.23880 1.17438 0.81394 0.75788 0.42005 0.90248 0.90437 0.79131 -0.12546 -0.26528 0.14578 1.17455 0.81385 0.79980 0.23395 0.80029 0.90560 0.76175 0.07654 0.07357 0.14398 1.17458 0.81385 0.80066 0.26391 0.89590 0.78935 0.77107 0.07808 0.10302 0.12353 1.17440 0.81404 0.75310 0.55530 0.92030 0.91151 0.77572 0.06762 0.18073 0.24073 1.17437 0.81402 0.75155 0.56758 0.93267 0.90123 0.77918 0.10777 0.11375 0.22482 1.17441 0.81414 0.75508 0.53035 0.92667 0.90678 0.77238 0.07213 0.06012 0.22426 1.17442 0.81412 0.75568 0.52781 0.91417 0.91913 0.77056 -0.01979 0.15019 0.22713 1.17443 0.81416 0.75698 0.53102 0.93744 0.89421 0.76694 0.13707 0.01554 0.21064 1.17437 0.81431 0.75302 0.67420 0.97650 0.66897 0.98355 0.19348 0.05549 0.20275 1.17437 0.81433 0.75237 0.66830 0.66958 0.98069 0.98023 0.05674 0.19736 0.20314 0.50554 0.20395 0.51135 0.22326 0.51520 0.26398 0.51597 0.25708 0.51670 0.24882 0.51578 0.25403 0.51556 0.25408 0.51537 0.25173 0.51252 0.24872 0.50932 0.24264 0.50953 0.24873 0.50967 0.24789 0.50978 0.25055 0.51308 0.25073 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 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.251224 -0.240019 -0.277057 -0.234823 -0.205144 -0.046340 0.177860 -0.023258 -0.161732 -0.236494 -0.300575 0.480539 0.216123 0.186047 -0.393450 -0.366939 -0.236329 -0.233427 -0.238434 -0.496648 -0.497110 0.290503 0.265392 0.220816 0.226952 0.234478 0.230190 0.230361 0.232903 0.238763 0.248043 0.241733 0.242439 0.239671 0.236189 0.00000 -8.20817644e-01 -2.70643567e-01 6.11770729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0863 -0.6879 1.5550 2.6914 -96.4637 -112.0104 -126.6781 -7.6719 5.5348 -1.3496 15.2537 -0.2930 -14.9607 -7.6719 5.5348 -1.3496 6.5962 -34.6104 -11.2809 -5.4956 9.7685 40.8008 10.8611 0.7188 8.5023 -26.3512 -8286.2251 -1686.3159 -265.1080 268.3668 129.4480 -206.5672 -36.5676 -17.7633 -16.2021 -1798.6934 -1860.5441 -341.3210 47.7744 11.6650 3.2386 0 -989.1264173 3.779E-9 1.179E-5 11.3407795,-0.2178442,-11.1229353,-5.7038562,4.1150242,-1.0033794 C01 [X(C15H14N2O4)] -0.8208176 -0.2706436 0.6117707 @ -0.000000422 0.000003211 0.000024104 -0.000033299 -0.000041286 -0.000019399 0.000010171 0.000008827 0.000003404 -0.000004872 -0.000012237 -0.000004920 -0.000002841 0.000015717 0.000023345 -0.000002214 -0.000006294 0.000004179 -0.000033040 0.000000618 -0.000035424 0.000012827 0.000015461 0.000014186 0.000018648 -0.000012030 -0.000006787 0.000005988 -0.000004590 -0.000006216 -0.000014583 0.000002207 -0.000009580 0.000001391 0.000005852 0.000006270 -0.000012881 -0.000016286 -0.000012990 0.000037086 0.000044043 0.000025965 -0.000008448 -0.000000779 -0.000006024 0.000000074 -0.000002832 0.000001792 0.000005222 0.000002006 -0.000000518 -0.000005209 0.000002158 0.000000527 0.000002944 -0.000001235 -0.000000397 0.000007561 -0.000009527 -0.000010253 0.000013631 0.000004806 -0.000007863 -0.000000190 0.000001850 0.000005651 0.000000636 0.000000043 0.000005116 0.000005696 0.000000202 -0.000000244 0.000002782 0.000001887 -0.000000086 0.000000322 0.000001314 -0.000002382 0.000000809 0.000002254 -0.000000184 0.000000603 0.000001367 -0.000001943 -0.000000311 0.000001935 -0.000001944 -0.000000272 -0.000002538 -0.000000158 -0.000005124 0.000001227 -0.000001209 -0.000000536 -0.000000083 0.000004818 0.000000058 -0.000004955 0.000001493 -0.000001827 -0.000001185 0.000007103 -0.000000382 -0.000001127 0.000000565 272.1714999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,11,9,10,12,8,7,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:35OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5s6;s9;s11;s1s3s7;s2s4s8;s12;s12;s15;s16;s17s18;s1;s2;s9;s10;s11;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000296202 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:21,20,19,17,18,15,16,11,9,10,12,8,7,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:35OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5s6;s9;s11;s1s3s7;s2s4s8;s12;s12;s15;s16;s17s18;s1;s2;s9;s10;s11;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18348.inp" -scrdir="/scratch/" chk=000296202-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 000296202 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000044 0.000013 0.026582 0.006898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.207456e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.6941910187 238 560 238 75 75 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 35 35 35 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 0 272.1714999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,11,9,10,12,8,7,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:35OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5s6;s9;s11;s1s3s7;s2s4s8;s12;s12;s15;s16;s17s18;s1;s2;s9;s10;s11;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.072837 0.000000 2.331236 5.726909 0.000000 2.952001 2.331398 4.491548 0.000000 3.653773 4.555295 3.020334 4.416699 0.000000 4.282374 2.863139 4.718347 3.585937 2.279006 0.000000 2.351754 3.660062 2.436618 3.165080 1.416472 2.310227 0.000000 2.948755 2.369060 3.751483 2.442455 2.250656 1.401361 1.411596 0.000000 4.349087 5.949720 2.965618 5.642350 1.426090 3.654663 2.535188 3.640185 0.000000 4.549701 4.129778 4.345074 4.543524 1.397537 1.344731 2.251640 2.184957 2.532356 0.000000 5.631289 6.889330 4.247735 6.862058 2.459831 4.355192 3.764488 4.679831 1.364183 3.051924 0.000000 6.669258 8.324692 4.961077 8.161674 3.838881 5.820966 5.045262 6.083308 2.520740 4.513356 1.471723 0.000000 1.384676 4.483706 1.262406 3.422281 2.536676 3.756626 1.472142 2.631268 3.058492 3.666264 4.387852 5.399446 0.000000 3.034955 1.391790 4.510150 1.253846 3.705046 2.516544 2.605711 1.487367 5.053085 3.601343 6.152025 7.534387 3.311873 0.000000 7.953724 9.277711 6.358233 9.350527 4.944637 6.673717 6.240135 7.140701 3.772926 5.342389 2.488547 1.424606 6.722554 8.620615 0.000000 6.714926 8.979791 4.693119 8.477014 4.473451 6.657090 5.446581 6.667716 3.048886 5.423574 2.551583 1.426298 5.439766 8.033350 2.445827 0.000000 9.062033 10.644467 7.304812 10.617372 6.248743 8.062418 7.493524 8.473429 4.982259 6.728626 3.795658 2.469146 7.825811 9.943292 1.410453 2.827563 0.000000 7.992799 10.381944 5.908418 9.853236 5.878303 8.044575 6.842491 8.074765 4.453798 6.788924 3.831433 2.462599 6.751657 9.434869 2.817043 1.407879 2.444848 0.000000 9.084989 11.149864 7.118644 10.849031 6.647632 8.672850 7.758618 8.889891 5.262363 7.359066 4.325383 2.854672 7.844206 10.313295 2.446161 2.452669 1.413552 1.416904 0.000000 1.481878 5.319133 2.744139 3.898118 4.935947 5.746196 3.719060 4.398424 5.380220 5.957554 6.662115 7.503715 2.429422 4.303520 8.838695 7.294453 9.815574 8.448066 9.647081 0.000000 4.906921 1.482202 6.796072 2.729588 5.970676 4.279644 4.962338 3.734648 7.355739 5.574714 8.345156 9.770975 5.569354 2.425981 10.750607 10.369343 12.112147 11.771355 12.584891 5.905357 0.000000 4.030151 6.351281 2.178930 5.671624 2.105542 4.363588 2.711727 4.032371 1.092146 3.414722 2.168144 2.835918 2.687177 5.298165 4.235133 2.819720 5.249277 4.186349 5.235474 4.814813 7.673971 0.000000 5.603654 4.989593 5.192884 5.561136 2.186306 2.156418 3.292976 3.238410 2.863759 1.086034 2.893216 4.269923 4.652413 4.599526 4.852858 5.369341 6.246937 6.651845 7.033912 6.991508 6.416059 3.882437 0.000000 6.124145 6.736687 5.064450 7.052398 2.703260 4.084481 4.083439 4.708124 2.130310 2.773602 1.099206 2.180397 4.977072 6.191919 2.632179 3.493011 4.041365 4.642898 4.869743 7.293843 8.214288 3.125648 2.296254 0.000000 8.206581 9.052996 6.848275 9.381522 4.983240 6.403580 6.339918 7.055699 4.045580 5.101605 2.682252 2.181591 7.026036 8.539589 1.097361 3.441179 2.173806 3.914402 3.438320 9.224061 10.533974 4.734021 4.450374 2.353115 0.000000 5.935395 8.520907 3.778957 7.782924 4.134925 6.391234 4.887018 6.196616 2.772997 5.269978 2.802094 2.192738 4.666521 7.469929 3.446030 1.095544 3.922955 2.164009 3.438014 6.399555 9.849269 2.175763 5.420144 3.877539 4.356936 0.000000 10.036486 11.409746 8.353417 11.523764 7.118862 8.789173 8.406546 9.307613 5.925244 7.460672 4.662400 3.457670 8.818934 10.789041 2.174325 3.923040 1.095486 3.440222 2.179853 10.832017 12.887814 6.279223 6.871288 4.711256 2.498786 5.018435 0.000000 8.269903 10.976406 6.085209 10.251259 6.538401 8.764758 7.358492 8.659535 5.127005 7.561603 4.717743 3.451851 7.071208 9.949232 3.912677 2.169814 3.438075 1.095638 2.180204 8.544479 12.318835 4.651520 7.520723 5.614497 5.010037 2.482603 4.346894 0.000000 10.071981 12.237322 8.060930 11.900044 7.733959 9.767589 8.822813 9.973659 6.340406 8.452685 5.420726 3.950078 8.846597 11.389013 3.440372 3.444126 2.181872 2.183959 1.095410 10.557808 13.668780 6.257434 8.111608 5.943405 4.344387 4.338528 2.515761 2.513448 0.000000 2.053599 5.233918 3.805570 3.945471 5.700639 6.184775 4.400827 4.809894 6.285339 6.580463 7.549736 8.456525 3.302311 4.416360 9.756605 8.316434 10.766738 9.477638 10.646555 1.098179 5.584649 5.812013 7.641343 8.097110 10.080420 7.452551 11.760482 9.591810 11.562749 0.000000 2.127084 5.752839 2.774953 3.950888 5.221777 6.075654 4.029799 4.731107 5.615385 6.267784 6.942857 7.730666 2.721267 4.591164 9.118182 7.404939 10.055890 8.529705 9.799175 1.102605 6.269298 4.942441 7.289637 7.644679 9.566622 6.428640 11.105415 8.542578 10.687732 1.814473 0.000000 2.131769 6.124929 2.689099 4.895364 5.132968 6.270096 4.114601 5.010656 5.315121 6.284863 6.504557 7.178321 2.728299 5.149660 8.491080 6.854813 9.366174 7.909201 9.112350 1.102796 6.819405 4.653542 7.255814 7.213365 8.952153 5.969909 10.382347 7.944498 9.970981 1.818617 1.801650 0.000000 5.387792 2.131262 7.110779 2.734392 6.295497 4.542632 5.314224 4.066254 7.689525 5.852082 8.702406 10.126715 5.944637 2.721653 11.128978 10.696917 12.489284 12.102391 12.941279 6.340575 1.103168 7.984763 6.657451 8.588605 10.926747 10.147858 13.277411 12.629470 14.025138 6.080896 6.526112 7.326773 0.000000 4.553761 2.133232 6.650506 2.692645 6.303825 4.922718 5.133259 4.107237 7.619153 6.133450 8.696647 10.072627 5.453092 2.716627 11.125656 10.554309 12.450411 11.938922 12.828459 5.334562 1.103180 7.804613 7.062415 8.676235 10.991750 9.957534 13.271416 12.412995 13.895989 4.849323 5.725656 6.267713 1.797723 0.000000 5.756680 2.055485 7.658956 3.794528 6.583267 4.730958 5.701185 4.422984 7.976289 6.036009 8.856093 10.301553 6.407945 3.304563 11.183949 11.003140 12.565011 12.400586 13.130796 6.788069 1.098607 8.393295 6.775237 8.608872 10.874152 10.560107 13.279489 13.007071 14.219004 6.419762 7.243258 7.640015 1.816661 1.818075 0.000000 C15H14N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:21,20,19,17,18,15,16,11,9,10,12,8,7,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:35OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5s6;s9;s11;s1s3s7;s2s4s8;s12;s12;s15;s16;s17s18;s1;s2;s9;s10;s11;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6960189 0.1272337 0.1099831 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= 11935 NPrTT= 61908 LenC2= 9760 LenP2D= 30840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -988.760761853973 -988.390087204754 0.370674649219 -988.954150968882 -0.564063764128 -988.998803655320 -0.044652686438 -989.105994074615 -0.107190419295 -989.123133042417 -0.017138967802 -989.126123359649 -0.002990317232 -989.126356671512 -0.000233311863 -989.126399545402 -0.000042873889 -989.126413035608 -0.000013490207 -989.126413800083 -0.000000764475 -989.126413520749 0.000000279334 -989.126414136714 -0.000000615965 -989.126414176212 -0.000000039498 -989.126414208110 -0.000000031897 -989.126414210591 -0.000000002482 -989.126414210802 -0.000000000211 -989.126414210778 0.000000000024 -989.126414210788 -0.000000000010 -989.126414211 19 9.845570678894e+02 -5.370791579751e+03 1.866413906632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295880. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.11D+03 2.67D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.90D+02 3.00D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.16D+00 9.65D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.52D-04 1.63D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.36D-07 4.03D-05. 18 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.43D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.47D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.877 3.675 196.216 3.334 -13.252 94.908 666.103 17.122 409.039 13.527 -54.993 164.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2575.900S 2018-04-17T19:33:37.000+02:00 -18.81673 -18.80427 -18.77248 -18.75825 -14.09782 -14.01464 -10.04855 -10.03164 -9.97709 -9.97372 -9.95907 -9.95852 -9.95496 -9.94644 -9.93362 -9.93211 -9.91861 -9.91790 -9.91765 -9.91748 -9.91713 -1.02123 -1.00644 -0.96896 -0.94099 -0.92737 -0.84924 -0.79204 -0.74503 -0.72666 -0.68773 -0.68434 -0.67398 -0.65551 -0.61131 -0.60082 -0.57491 -0.56100 -0.54384 -0.51085 -0.50695 -0.48557 -0.47684 -0.45913 -0.45042 -0.43963 -0.42942 -0.42557 -0.41966 -0.41627 -0.41373 -0.40562 -0.39822 -0.38756 -0.38433 -0.38379 -0.37111 -0.36384 -0.35815 -0.35143 -0.34504 -0.32024 -0.31339 -0.30994 -0.30699 -0.30154 -0.26913 -0.26584 -0.25537 -0.24718 -0.23836 -0.23812 -0.23667 -0.22283 -0.20584 -0.10992 -0.07612 -0.04850 -0.04641 -0.02322 0.01153 0.02627 0.04206 0.05842 0.07387 0.08198 0.08789 0.09687 0.09822 0.10545 0.11447 0.12029 0.12488 0.13065 0.13961 0.15812 0.16180 0.16219 0.16981 0.17475 0.17897 0.18203 0.19068 0.19907 0.20387 0.21322 0.21718 0.22208 0.22796 0.23204 0.23513 0.24177 0.24811 0.25486 0.25628 0.26632 0.27130 0.27365 0.27811 0.28563 0.28875 0.29311 0.30234 0.30325 0.31464 0.31791 0.32903 0.33130 0.33748 0.34144 0.34718 0.35869 0.36470 0.36630 0.36947 0.37690 0.38321 0.39560 0.40183 0.40810 0.41537 0.41543 0.42295 0.42673 0.43848 0.43981 0.44969 0.46007 0.47038 0.47723 0.48322 0.49479 0.50764 0.51762 0.52202 0.53459 0.55866 0.56274 0.58921 0.60465 0.61883 0.62298 0.62569 0.64255 0.65621 0.66137 0.66948 0.68454 0.68993 0.71591 0.73176 0.74210 0.75751 0.77384 0.78832 0.81591 0.83460 0.84038 0.85434 0.86396 0.87739 0.88285 0.89376 0.90732 0.92878 0.93550 0.94951 0.95710 0.96669 0.98344 1.01695 1.03344 1.03431 1.04646 1.05734 1.06460 1.06994 1.08818 1.10149 1.11252 1.12543 1.15141 1.16610 1.20108 1.20789 1.24316 1.26205 1.27841 1.35755 1.39705 1.45494 1.49138 1.51591 1.65467 1.68292 1.72270 1.76828 22.26068 22.31861 22.45409 22.47133 22.49956 22.50875 22.52787 22.54260 22.56658 22.59787 22.62610 22.67596 22.69881 22.73676 22.76660 31.45837 31.54289 41.48861 41.50630 41.54301 41.55986 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 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.251220 -0.240019 -0.277062 -0.234826 -0.205152 -0.046337 0.177847 -0.023258 -0.161711 -0.236488 -0.300592 0.480561 0.216145 0.186051 -0.393462 -0.366935 -0.236329 -0.233428 -0.238432 -0.496652 -0.497116 0.290493 0.265384 0.220819 0.226957 0.234471 0.230189 0.230360 0.232901 0.238762 0.248044 0.241734 0.242439 0.239671 0.236193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C C C C C C C C C C C -0.251220 -0.240019 -0.277062 -0.234826 -0.205152 -0.046337 0.177847 -0.023258 0.128781 0.028896 -0.079773 0.480561 0.216145 0.186051 -0.166505 -0.132464 -0.006141 -0.003068 -0.005532 0.231888 0.221187 0.00000 8.15978787e-01 2.61444716e-01 6.22067884e-01 3.80877152e+02 3.67548672e+00 1.96215695e+02 3.33368573e+00 -1.32517392e+01 9.49084632e+01 -4.8082 -3.8000 -0.0006 -0.0004 0.0006 0.2933 23.1009 27.2339 35.1910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8594 27.2068 35.1803 42.8259 59.5397 73.6884 81.9448 84.4846 95.6658 129.4319 131.9870 142.5591 184.0806 188.5180 218.3445 239.5843 261.8796 281.6958 311.4543 329.4153 355.9700 377.8736 402.7013 446.0046 482.1501 509.2209 546.0768 606.6152 616.2297 634.9033 660.3097 695.7017 719.4381 733.1406 761.1807 763.9645 768.5639 783.7860 799.9510 844.9135 859.6571 876.1284 887.9694 919.8652 924.1095 975.4202 978.8290 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