Gaussian 09 GINC-KIMIK2021 CBGUSER 000238868 EM64L-G09RevD.01 11-Jan-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 242.12409999999988 0 1 AuxInfo=1/0/N:10,11,13,14,17,9,15,12,16,18,8,7,6,1,2,3,4,5/E:(1,2)(3,4)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:33OOO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s3s9;s1s10;s2s11;s12;s4s7s15;s8s15;s5s7s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28196.inp" -scrdir="/scratch/" chk=000238868.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 000238868 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 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 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 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 17 13 32 14 33 12 16 18 9 10 11 16 18 30 17 18 31 12 19 20 13 21 22 14 23 24 15 25 26 27 28 16 17 29 1.4336 0.976 1.4326 0.976 1.2155 1.2135 1.2101 1.495 1.496 1.4965 1.4492 1.4043 1.0331 1.3819 1.4459 1.0268 1.5237 1.1185 1.1128 1.5407 1.1092 1.1129 1.5398 1.1084 1.1177 1.4871 1.106 1.1058 1.1071 1.103 1.4547 1.3733 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 10 16 16 18 17 17 18 6 6 6 12 12 19 6 6 6 13 13 21 6 6 6 14 14 23 3 3 9 1 1 1 10 10 25 2 2 2 11 11 27 12 12 16 4 4 7 8 8 15 5 5 7 1 2 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 33 10 11 11 18 30 30 18 31 31 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 9 15 15 10 25 26 25 26 26 11 27 28 27 28 28 16 17 17 7 15 15 15 29 29 7 8 8 110.653 110.9052 111.1823 111.2772 112.0117 125.3642 117.5361 117.0995 122.1771 121.209 116.6125 106.3201 110.1569 114.154 110.8212 109.1802 106.2575 107.7664 113.8152 110.5152 110.5457 108.4794 105.6224 107.545 113.8771 110.1169 110.9339 108.4986 105.7746 120.6686 119.5389 119.7826 108.781 103.3519 110.2765 111.7586 112.7083 109.5585 109.6079 103.0658 109.7556 111.7714 112.7349 109.466 121.6773 117.0366 121.2832 115.462 129.9227 114.6008 121.6507 117.4991 120.8501 125.2506 119.8499 114.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 33 33 33 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 18 18 30 30 16 16 30 30 18 18 31 31 17 17 31 31 6 6 19 19 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 9 9 12 12 17 17 12 12 16 16 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 25 26 11 27 28 12 19 20 12 19 20 13 21 22 13 21 22 14 23 24 14 23 24 4 15 4 15 5 8 5 8 15 29 15 29 5 7 5 7 3 15 3 15 3 15 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 16 17 16 17 4 7 4 7 8 29 8 29 75.4208 -165.689 -48.6572 66.3636 -174.5009 -57.9593 -155.971 -35.8371 83.5987 78.4189 -161.4472 -42.0114 89.2204 -33.7532 -152.4026 -145.5796 91.4468 -27.2025 -151.2017 85.4486 -33.1554 83.6505 -39.6991 -158.3031 177.8447 -0.9103 -2.008 179.237 179.8654 -0.3728 -0.2813 179.4805 -0.0778 179.8609 -179.6273 0.3114 -179.3063 0.9179 0.2627 -179.5131 -95.3369 83.5153 144.9606 -36.1871 28.2554 -152.8923 175.3565 61.881 -62.0206 -59.6906 -173.1662 62.9322 55.6805 -57.7951 178.3034 172.9189 59.2971 -64.5121 -61.9484 -175.5702 60.6206 53.8312 -59.7906 176.4002 -163.8781 16.7328 17.2566 -162.1325 3.8806 -177.5851 -176.7561 1.7782 178.0306 -1.9061 -1.361 178.7023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8566 LenP2D= 27881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.22D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00188 0.00236 0.00326 0.00490 0.00812 0.00935 0.01193 0.01238 0.01292 0.01299 0.01428 0.01518 0.01583 0.01904 0.02175 0.02404 0.03480 0.03862 0.03983 0.04444 0.04678 0.04893 0.05066 0.05327 0.05436 0.05673 0.05853 0.06761 0.08095 0.08975 0.09431 0.09817 0.11605 0.11722 0.12649 0.12783 0.13193 0.13846 0.14134 0.15895 0.15957 0.16022 0.16155 0.16459 0.20558 0.20855 0.21561 0.21819 0.22163 0.22470 0.22915 0.23950 0.24318 0.24921 0.25177 0.25518 0.26914 0.27674 0.28582 0.29137 0.30193 0.31507 0.31755 0.31816 0.32331 0.32544 0.32603 0.32775 0.32888 0.32909 0.33027 0.33213 0.33281 0.33794 0.34377 0.35280 0.36700 0.36912 0.38523 0.40578 0.41438 0.42588 0.43319 0.44147 0.48245 0.49561 0.52005 0.52167 0.68953 0.82371 0.98286 0.99940 RFO step: Lambda=-3.33774256D-07. 1 2 3 0.00138215 0.00000179 0.00000000 0.00000094 0.00000024 0.00000024 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 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 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 2.78470 1.87126 2.77975 1.87230 2.40241 2.39222 2.37212 2.79754 2.79960 2.79187 2.70438 2.64651 1.93835 2.59890 2.67993 1.93269 2.89589 2.08014 2.10039 2.92368 2.09453 2.10030 2.91595 2.11818 2.08723 2.83285 2.08192 2.09036 2.08184 2.09777 2.78698 2.62116 2.06854 1.90063 1.90335 2.04905 1.99597 2.02673 2.24527 2.01800 2.01975 2.15393 2.11850 2.01073 1.86169 1.90057 1.97179 1.92357 1.88413 1.92113 1.98132 1.91126 1.92392 1.89280 1.88617 1.86444 1.97730 1.93512 1.90004 1.90307 1.87767 1.86653 2.09572 2.08700 2.09772 1.93631 1.82498 1.94582 1.93344 1.91617 1.90545 1.93681 1.83243 1.92986 1.91975 1.94405 1.89738 2.17875 2.03674 2.06666 2.06430 2.23122 1.98757 2.14871 2.05820 2.07628 2.17825 2.14106 1.96387 1.23532 -2.96282 -0.90617 1.11368 -3.09611 -1.05268 -2.47075 -0.39511 1.74508 1.34835 -2.85920 -0.71900 2.02800 -0.09006 -2.13642 -1.80290 2.36221 0.31586 -2.62168 1.51522 -0.53348 1.18844 -0.95784 -3.00654 3.10582 -0.02222 -0.01478 3.14037 -3.13352 0.00402 -0.01294 3.12460 0.00157 -3.13759 -3.13320 0.01083 -3.13795 0.00759 -0.00280 -3.14044 -1.71221 1.34955 2.51038 -0.71104 0.41166 -2.80977 3.06448 1.04567 -1.06013 -1.09034 -3.10915 1.06824 0.92474 -1.09407 3.08331 3.05365 1.03367 -1.07128 -1.06565 -3.08563 1.09261 0.95270 -1.06728 3.11096 -2.96199 0.12978 0.25904 -2.93238 -0.00616 3.12032 -3.09715 0.02933 -3.11646 0.02268 -0.02135 3.11778 -0.00004 0.00002 -0.00002 0.00003 0.00011 -0.00011 0.00010 -0.00009 -0.00004 0.00002 0.00005 -0.00011 0.00002 -0.00009 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00006 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00001 -0.00013 0.00001 0.00003 0.00003 0.00005 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00005 0.00004 -0.00001 -0.00002 0.00005 -0.00001 0.00008 -0.00005 -0.00003 -0.00011 0.00012 -0.00001 0.00003 0.00003 -0.00007 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00001 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 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00010 0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00002 -0.00006 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00007 0.00003 -0.00008 -0.00007 0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00012 0.00006 -0.00003 0.00008 -0.00001 0.00001 -0.00005 0.00007 0.00009 -0.00007 -0.00002 -0.00003 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-0.00024 -0.00005 0.00020 -0.00015 0.00002 -0.00013 0.00005 0.00001 0.00012 -0.00002 -0.00003 0.00014 0.00007 -0.00010 0.00004 -0.00007 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00013 0.00012 0.00002 -0.00014 -0.00006 0.00024 0.00034 0.00006 0.00014 -0.00024 0.00010 -0.00007 0.00003 0.00003 -0.00045 -0.00010 -0.00004 0.00014 0.00017 0.00027 0.00023 0.00000 -0.00038 0.00009 0.00005 0.00001 0.00001 -0.00023 -0.00010 0.00017 -0.00011 0.00029 -0.00008 -0.00004 0.00013 -0.00013 -0.00003 0.00007 0.00007 -0.00001 0.00003 -0.00006 0.00019 0.00000 -0.00017 0.00008 -0.00004 0.00016 -0.00011 -0.00006 -0.00014 0.00025 -0.00010 0.00014 0.00014 -0.00028 0.00007 -0.00001 -0.00006 -0.00035 -0.00035 -0.00030 -0.00074 -0.00086 -0.00080 0.00076 0.00062 0.00086 -0.00014 -0.00028 -0.00003 -0.00134 -0.00161 -0.00139 -0.00032 -0.00059 -0.00037 0.00106 0.00101 0.00086 0.00011 0.00006 -0.00010 0.00022 -0.00014 0.00009 -0.00027 -0.00020 0.00004 -0.00008 0.00016 -0.00009 -0.00029 -0.00006 -0.00026 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1.90332 2.04920 1.99624 2.02684 2.24537 2.01778 2.01987 2.15385 2.11854 2.01078 1.86112 1.90054 1.97172 1.92379 1.88429 1.92141 1.98150 1.91133 1.92363 1.89282 1.88620 1.86443 1.97726 1.93497 1.89992 1.90325 1.87755 1.86679 2.09562 2.08693 2.09791 1.93617 1.82500 1.94587 1.93345 1.91622 1.90544 1.93675 1.83261 1.92984 1.91961 1.94417 1.89731 2.17897 2.03658 2.06660 2.06408 2.23151 1.98750 2.14885 2.05834 2.07599 2.17832 2.14102 1.96384 1.23500 -2.96318 -0.90650 1.11307 -3.09682 -1.05337 -2.47070 -0.39514 1.74534 1.34761 -2.86002 -0.71953 2.02535 -0.09292 -2.13913 -1.80470 2.36022 0.31401 -2.62072 1.51608 -0.53277 1.18861 -0.95777 -3.00662 3.10580 -0.02212 -0.01491 3.14036 -3.13362 0.00388 -0.01294 3.12456 0.00146 -3.13779 -3.13335 0.01059 -3.13785 0.00774 -0.00267 -3.14026 -1.71136 1.35078 2.51149 -0.70955 0.41220 -2.80885 3.06461 1.04584 -1.05999 -1.08999 -3.10875 1.06860 0.92510 -1.09367 3.08368 3.05449 1.03441 -1.07043 -1.06490 -3.08498 1.09337 0.95377 -1.06630 3.11204 -2.96301 0.12863 0.25763 -2.93390 -0.00620 3.12014 -3.09706 0.02928 -3.11629 0.02293 -0.02130 3.11793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000034 0.006376 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.840091e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 17 13 32 14 33 12 16 18 9 10 11 16 18 30 17 18 31 12 19 20 13 21 22 14 23 24 15 25 26 27 28 16 17 29 1.4736 0.9902 1.471 0.9908 1.2713 1.2659 1.2553 1.4804 1.4815 1.4774 1.4311 1.4005 1.0257 1.3753 1.4182 1.0227 1.5324 1.1008 1.1115 1.5471 1.1084 1.1114 1.5431 1.1209 1.1045 1.4991 1.1017 1.1062 1.1017 1.1101 1.4748 1.3871 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 14 9 9 10 16 16 18 17 17 18 6 6 6 12 12 19 6 6 6 13 13 21 6 6 6 14 14 23 3 3 9 1 1 1 10 10 25 2 2 2 11 11 27 12 12 16 4 4 7 8 8 15 5 5 7 1 2 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 33 10 11 11 18 30 30 18 31 31 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 9 15 15 10 25 26 25 26 26 11 27 28 27 28 28 16 17 17 7 15 15 15 29 29 7 8 8 108.8983 109.054 117.4017 114.3609 116.1229 128.6444 115.6226 115.7231 123.4112 121.3812 115.2066 106.6668 108.8949 112.9751 110.2125 107.9528 110.0727 113.5212 109.5073 110.2326 108.4496 108.0697 106.8248 113.2907 110.8745 108.8641 109.0377 107.5823 106.9445 120.0759 119.5763 120.1907 110.9423 104.5635 111.4873 110.778 109.7882 109.1741 110.9709 104.9908 110.5728 109.9937 111.3858 108.7117 124.8333 116.6964 118.4111 118.2759 127.8394 113.8794 123.1119 117.926 118.962 124.8046 122.6737 112.5212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 32 32 32 33 33 33 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 18 18 30 30 16 16 30 30 18 18 31 31 17 17 31 31 6 6 19 19 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 9 9 12 12 17 17 12 12 16 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 25 26 11 27 28 12 19 20 12 19 20 13 21 22 13 21 22 14 23 24 14 23 24 4 15 4 15 5 8 5 8 15 29 15 29 5 7 5 7 3 15 3 15 3 15 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 16 17 16 17 4 7 4 7 8 29 8 70.7787 -169.7572 -51.92 63.8089 -177.3943 -60.3141 -141.5636 -22.6384 99.9859 77.2547 -163.8201 -41.1959 116.1961 -5.1603 -122.4079 -103.2988 135.3449 18.0973 -150.2115 86.8158 -30.5663 68.0927 -54.88 -172.2622 177.9504 -1.273 -0.8466 179.93 -179.5375 0.2304 -0.7416 179.0264 0.0899 -179.7707 -179.5189 0.6205 -179.7912 0.4351 -0.1604 -179.934 -98.1026 77.3233 143.8343 -40.7398 23.5861 -160.988 175.5819 59.9126 -60.741 -62.4716 -178.141 61.2054 52.9837 -62.6857 176.6607 174.9615 59.225 -61.3796 -61.0572 -176.7937 62.6017 54.5857 -61.1507 178.2447 -169.7096 7.436 14.8416 -168.0128 -0.353 178.781 -177.4536 1.6804 -178.5599 1.2994 -1.2235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.12409999999988 AuxInfo=1/0/N:10,11,13,14,17,9,15,12,16,18,8,7,6,1,2,3,4,5/E:(1,2)(3,4)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:33OOO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s3s9;s1s10;s2s11;s12;s4s7s15;s8s15;s5s7s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.374016 0.000000 6.645624 4.843828 0.000000 4.263256 6.995849 4.211676 0.000000 7.834796 8.939306 6.206796 4.578076 0.000000 3.711088 3.713295 3.162835 3.509975 6.801596 0.000000 5.836995 7.672630 4.776326 2.254931 2.323345 4.874256 0.000000 7.427428 7.174485 4.114587 4.060809 2.301399 5.358274 2.402583 0.000000 4.463727 4.815418 2.385063 2.893560 6.511494 1.494953 4.462279 4.987878 0.000000 2.418960 4.450990 4.578775 3.803420 7.551286 1.496013 5.487113 6.452471 2.467625 0.000000 4.802917 2.429795 3.262145 4.930199 7.799154 1.496531 6.084122 6.090137 2.469453 2.481102 0.000000 5.589095 4.973851 1.215544 3.033784 5.564625 2.415909 3.837816 3.735027 1.523672 3.725564 3.057158 0.000000 1.433640 5.462059 5.272823 3.189723 6.752415 2.453256 4.719595 6.103503 3.212761 1.540707 3.717823 4.205362 0.000000 5.040653 1.432606 4.239495 5.680094 7.893183 2.449476 6.459815 6.291055 3.734532 3.160115 1.539807 4.044684 4.055042 0.000000 5.716942 5.826454 2.339088 2.419568 4.081567 3.240570 2.443606 2.405713 2.604596 4.367093 4.143479 1.487085 4.325450 4.784094 0.000000 5.042209 6.698413 3.645582 1.213504 3.655250 3.607954 1.449160 2.854759 3.033377 4.292250 4.859044 2.568928 3.798121 5.468669 1.454658 0.000000 6.865846 6.132985 2.735782 3.620333 3.560295 4.280118 2.775064 1.381916 3.814547 5.521853 4.901294 2.440105 5.463624 5.285400 1.373329 2.465110 0.000000 7.001048 7.940233 5.037838 3.573278 1.210065 5.667546 1.404326 1.445868 5.317657 6.488612 6.667693 4.357829 5.820907 6.874590 2.873058 2.535331 2.475544 0.000000 4.020591 5.778895 3.230186 2.104514 6.293627 2.153688 4.066230 5.107436 1.118517 2.556276 3.420035 2.187287 2.884683 4.582949 2.766912 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3.884624 3.572592 1.101665 4.219698 4.862453 4.623464 6.023230 4.718463 4.512586 4.568058 3.721825 3.099650 2.491226 2.860787 3.919645 0.000000 3.868959 2.131595 5.262390 5.627528 8.270727 2.824386 6.620898 6.933348 4.268517 2.881167 2.205118 4.818120 3.016584 1.110091 5.332279 5.679333 6.052606 7.260155 4.900510 4.715186 3.974213 2.567333 2.556424 3.091595 2.305104 3.824760 1.797394 0.000000 7.559281 6.006882 2.381123 4.584323 4.467104 4.614308 3.809699 2.121237 4.131152 5.882257 4.905856 2.618662 6.111881 5.337580 2.143024 3.455731 1.094623 3.427707 4.651192 4.682752 6.258227 6.712993 5.896409 4.255942 6.074576 5.580618 4.639981 6.192363 0.000000 5.765112 8.286977 5.744875 2.481677 2.564395 5.405547 1.025728 3.270689 5.163777 5.553235 6.639837 4.700523 4.933776 6.959788 3.358225 2.090392 3.741458 2.064073 4.660204 6.193040 5.477367 6.640365 7.538821 6.802446 5.367059 3.835754 6.326941 7.105466 4.835306 0.000000 8.303400 7.741773 4.711262 5.125217 2.534788 6.271271 3.261411 1.022733 5.930211 7.237857 6.807319 4.555540 6.992696 6.947973 3.353524 3.866444 2.098149 2.071847 6.135715 6.705013 7.569830 8.189583 7.880168 6.377381 6.927558 6.196999 6.037394 7.607180 2.422337 4.103461 0.000000 0.990228 6.735651 7.072280 4.096459 7.857843 4.129060 5.804966 7.562342 4.900299 2.753926 5.185219 5.925091 2.024175 5.368298 5.875992 5.047907 7.067197 7.052111 4.419059 5.629150 2.600076 3.057786 5.387350 6.138886 2.875983 2.363365 5.561350 4.694712 7.819400 5.607822 8.517508 0.000000 6.120907 0.990781 5.480803 7.348196 9.826347 4.084591 8.290226 8.079676 5.166739 4.629243 2.696082 5.571767 5.260428 2.024107 6.481066 7.248623 7.002858 8.748250 6.082111 5.150468 5.578998 4.125135 2.532294 2.984371 4.679322 6.013571 2.885218 2.401088 6.766700 8.949585 8.606538 6.863666 0.000000 0.5153333 0.2512171 0.2093613 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8560 LenP2D= 27857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.25D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -928.845129372791 -928.872699881432 -0.027570508641 -929.054186196840 -0.181486315409 -926.474773626591 2.579412570249 -928.978123485971 -2.503349859380 -929.178218875319 -0.200095389348 -929.245760883492 -0.067542008173 -929.275543948647 -0.029783065156 -929.275999899713 -0.000455951065 -929.276171682681 -0.000171782968 -929.276183741569 -0.000012058888 -929.276186016421 -0.000002274852 -929.276251205160 -0.000065188739 -929.276250823484 0.000000381676 -929.276251475262 -0.000000651778 -929.276251506257 -0.000000030995 -929.276251530431 -0.000000024174 -929.276251532756 -0.000000002325 -929.276251532867 -0.000000000111 -929.276251532894 -0.000000000027 -929.276251532883 0.000000000011 -929.276251533 21 9.258774252087e+02 -4.922170383186e+03 1.693688961903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.25240885e-01 4.76597479e-01 4.75729371e-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 8 8 8 8 8 7 7 7 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 0.018733951 -0.022929090 0.002306944 0.004596762 0.017336781 -0.021935989 -0.006540887 0.075516527 -0.023897796 0.036853726 -0.019786190 0.062457599 -0.043113570 -0.045574378 -0.026886575 0.009595506 0.015573671 0.018436588 -0.002212543 0.016071096 -0.012695199 0.009461003 0.001063192 0.011885697 -0.001230946 -0.008792148 0.012572207 -0.006877480 -0.006223031 -0.016163891 -0.015409429 -0.007099132 -0.012001322 0.004118915 -0.057151121 0.027672286 -0.000249242 0.002887575 -0.002896388 -0.006898520 0.000947225 0.000685736 0.011115887 0.001935677 0.002733362 -0.043425163 -0.004761013 -0.050897730 -0.012721703 -0.000181721 -0.013818598 0.031427237 0.038847558 0.016746304 0.003388242 0.005665203 -0.010282343 0.002280223 0.002980609 -0.003896552 -0.002819002 0.002639728 0.004153745 -0.005966496 -0.000648684 -0.000774665 0.004134111 -0.001480708 0.004836419 0.003849588 -0.008005989 -0.000475156 -0.002861595 0.007381320 0.000816472 -0.001122025 0.004337730 -0.003116274 0.000085380 -0.002763384 0.008101089 -0.000558234 -0.007132466 0.003486182 0.001054598 -0.007658162 0.004960928 0.000838049 0.006946559 -0.002325873 0.001073927 -0.004351263 0.003340070 -0.000214830 0.000179086 0.011361695 0.009614561 0.004228943 0.005511027 0.075516527 0.018415796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.299674883471 -929.299873919369 -0.000199035898 -929.299857916858 0.000016002511 -929.299877370363 -0.000019453505 -929.299904605017 -0.000027234654 -929.299903448539 0.000001156478 -929.299905052162 -0.000001603624 -929.299905039315 0.000000012848 -929.299905081444 -0.000000042129 -929.299905082290 -0.000000000847 -929.299905082519 -0.000000000229 -929.299905082571 -0.000000000052 -929.299905083 12 9.251526759563e+02 -4.905520603772e+03 1.685652573407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.781305 -18.774444 -18.767321 -18.761243 -18.758041 -14.101895 -14.080179 -14.012215 -10.078952 -10.049595 -10.005629 -10.005025 -9.955439 -9.944093 -9.936826 -9.934867 -9.928826 -9.927660 -1.018609 -0.985167 -0.963066 -0.930534 -0.927133 -0.922993 -0.877943 -0.851457 -0.763861 -0.694308 -0.686062 -0.661115 -0.637936 -0.624121 -0.590308 -0.573333 -0.540393 -0.531041 -0.504855 -0.491354 -0.465992 -0.457576 -0.455514 -0.445953 -0.441089 -0.429234 -0.412126 -0.404954 -0.399090 -0.392011 -0.389240 -0.386950 -0.371940 -0.364024 -0.358113 -0.347368 -0.344114 -0.332643 -0.328820 -0.315131 -0.278128 -0.277176 -0.270240 -0.268992 -0.246098 -0.242590 -0.229235 -0.221178 -0.216757 -0.176695 -0.121714 -0.087020 -0.044571 0.013262 0.027905 0.038579 0.047711 0.055159 0.074556 0.083222 0.088607 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85949 0.94756 0.90757 1.18409 1.19013 1.05730 0.44543 0.43955 0.27668 1.13238 0.85947 0.94834 0.90883 1.12244 1.15568 1.15225 0.32791 0.38961 0.43913 1.13254 0.85914 0.97476 0.87281 1.18030 1.07995 1.10470 0.40627 0.25462 0.37215 1.13251 0.85916 0.97054 0.87392 1.09578 1.25325 1.02939 0.35753 0.42310 0.27134 1.13254 0.85916 0.97763 0.85089 1.06033 1.15020 1.16488 0.31689 0.32989 0.38373 1.15925 0.83115 0.81420 0.72305 0.96823 0.99746 1.07372 0.15327 0.14871 0.25632 1.15921 0.83105 0.83241 0.73188 1.05715 1.01962 1.03734 0.25672 0.25418 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0.51463 0.25622 0.51563 0.25772 0.51735 0.28363 0.50253 0.18664 0.48019 0.15072 0.48420 0.15599 0.49070 0.17230 0.49038 0.17615 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 O O O O O N N N 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 -0.440173 -0.436032 -0.237243 -0.266531 -0.226138 -0.125367 -0.408612 -0.343360 -0.475647 -0.353954 -0.389580 0.180513 -0.337616 -0.326713 0.134757 0.154614 -0.213314 0.159359 0.256130 0.229576 0.204286 0.217685 0.189877 0.269689 0.218778 0.229146 0.226650 0.199020 0.310833 0.369090 0.359803 0.336997 0.333477 0.00000 -5.18719873e-01 4.10754782e-01 4.78460646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3185 1.0440 1.2161 2.0754 -107.1112 -122.5818 -105.6672 0.9168 10.5158 -2.0207 4.6756 -10.7951 6.1195 0.9168 10.5158 -2.0207 -45.7876 81.1597 -17.8146 -14.9448 131.2214 2.0031 -48.2070 17.9544 18.5079 36.7108 -4120.8203 -1938.1415 -1026.9045 -267.3437 -248.1750 -278.6938 53.4967 -45.5929 133.7962 -1182.1465 -880.8896 -469.4981 -29.7597 -121.8909 -238.8422 0 -929.2999051 8.173E-9 5.831E-5 3.4761583,-8.0258644,4.5497061,0.6815879,7.818204,-1.5023155 C01 [X(C10H15N3O5)] -0.5187199 0.4107548 0.4784606 @ -0.000004622 0.000045483 -0.000012430 -0.000008567 -0.000026856 0.000013518 -0.000029908 0.000099799 -0.000045086 -0.000112184 -0.000043468 -0.000088578 -0.000055489 -0.000064582 -0.000063816 -0.000022401 0.000052623 0.000072079 -0.000133156 -0.000025642 -0.000135741 0.000043319 0.000074037 -0.000009969 0.000014516 0.000048574 0.000113772 0.000001233 0.000034859 -0.000032216 0.000036175 0.000042085 -0.000010788 0.000043292 -0.000156878 -0.000074193 0.000002619 -0.000050858 0.000024019 0.000041272 0.000013515 -0.000010412 0.000060549 -0.000014067 0.000097474 0.000185778 0.000115518 0.000046780 -0.000145822 -0.000118825 -0.000080731 0.000145682 0.000040445 0.000175004 -0.000006335 -0.000026871 -0.000016170 0.000015888 -0.000011229 -0.000031446 -0.000006924 -0.000009341 0.000024295 -0.000030441 0.000006950 -0.000003520 -0.000024044 -0.000024113 0.000011527 -0.000022084 -0.000020930 -0.000028444 -0.000015289 -0.000012781 0.000009551 -0.000004994 0.000005866 -0.000010073 -0.000023736 -0.000016827 0.000011549 -0.000006870 0.000009839 -0.000030172 0.000042996 0.000027483 0.000007122 0.000026042 -0.000011514 0.000035248 -0.000005443 -0.000002368 -0.000015886 -0.000015438 0.000003222 0.000029247 0.000014387 0.000016853 0.000028484 242.12409999999988 AuxInfo=1/0/N:10,11,13,14,17,9,15,12,16,18,8,7,6,1,2,3,4,5/E:(1,2)(3,4)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:33OOO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s3s9;s1s10;s2s11;s12;s4s7s15;s8s15;s5s7s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000238868 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H15N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12409999999988 0 1 AuxInfo=1/0/N:10,11,13,14,17,9,15,12,16,18,8,7,6,1,2,3,4,5/E:(1,2)(3,4)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:33OOO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s3s9;s1s10;s2s11;s12;s4s7s15;s8s15;s5s7s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29202.inp" -scrdir="/scratch/" chk=000238868-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 000238868 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 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 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 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| 0.000242 0.000078 0.132092 0.030088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.073342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.4154446897 210 492 210 68 68 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 33 33 33 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 0 242.12409999999988 AuxInfo=1/0/N:10,11,13,14,17,9,15,12,16,18,8,7,6,1,2,3,4,5/E:(1,2)(3,4)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:33OOO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s3s9;s1s10;s2s11;s12;s4s7s15;s8s15;s5s7s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.964349 0.000000 6.862463 4.996216 0.000000 4.341100 6.882597 4.365522 0.000000 7.809385 8.997926 6.301650 4.668961 0.000000 3.817055 3.805711 3.223497 3.378070 6.903455 0.000000 5.852001 7.595304 4.823458 2.316672 2.354542 4.850579 0.000000 7.393901 7.259690 4.128322 4.103804 2.347112 5.411002 2.343916 0.000000 4.841850 4.902551 2.432535 2.981305 6.658304 1.480397 4.544641 5.046040 0.000000 2.488961 4.501185 4.650534 3.460181 7.417943 1.481486 5.253930 6.316420 2.530830 0.000000 4.684670 2.483847 3.354114 4.791960 7.816665 1.477394 5.984113 6.088666 2.485674 2.510955 0.000000 5.787528 5.083140 1.271299 3.116200 5.661153 2.416866 3.862192 3.756532 1.532438 3.698517 3.080929 0.000000 1.473600 4.956231 5.455876 3.389549 6.794870 2.533364 4.802707 6.091859 3.621560 1.547144 3.492424 4.404848 0.000000 4.631941 1.470981 4.360076 5.495739 7.913700 2.523189 6.336617 6.329832 3.798041 3.142905 1.543054 4.110599 3.520526 0.000000 5.767360 5.843692 2.396825 2.463363 4.169058 3.198842 2.435545 2.428881 2.627945 4.193164 4.081249 1.499082 4.397473 4.744767 0.000000 5.101741 6.650141 3.759850 1.265907 3.698623 3.559652 1.431098 2.843876 3.131327 4.053264 4.774219 2.635894 3.931271 5.359195 1.474806 0.000000 6.874645 6.246299 2.757149 3.660688 3.605637 4.322533 2.715786 1.375278 3.856167 5.412068 4.915751 2.457539 5.477390 5.346682 1.387060 2.458781 0.000000 6.989204 7.954772 5.086643 3.649354 1.255270 5.718397 1.400474 1.418157 5.419664 6.325812 6.638423 4.407412 5.860581 6.849666 2.913976 2.551976 2.459769 0.000000 4.572491 5.837496 3.257917 2.269652 6.475131 2.111556 4.211199 5.175260 1.100763 2.574838 3.401818 2.173862 3.524070 4.615488 2.797954 2.793133 4.157629 5.285220 0.000000 5.593464 5.048918 2.550891 3.973595 7.624094 2.170596 5.558055 5.881590 1.111480 3.159652 2.674813 2.152619 4.481171 4.179276 3.506950 4.148947 4.607679 6.375201 1.812979 0.000000 2.746040 5.513570 4.929902 3.170510 7.575943 2.126019 5.284445 6.594605 2.549406 1.108380 3.329147 3.890974 2.169687 4.194643 4.376706 4.036591 5.711217 6.489595 2.170269 3.085641 0.000000 2.666294 4.212162 5.304506 4.564413 8.464505 2.137511 6.343408 7.303718 3.282096 1.111431 2.559165 4.520837 2.166945 3.044361 5.182961 5.150623 6.349352 7.377369 3.467142 3.631763 1.782390 0.000000 4.933242 2.744193 4.082171 5.499429 8.863633 2.149240 6.935631 7.146298 2.990983 2.767600 1.120893 3.886026 3.984138 2.183066 5.029392 5.655467 5.937129 7.672206 3.819467 2.830573 3.440483 2.414846 0.000000 5.683197 2.663509 2.557130 5.074161 7.707914 2.111361 6.024012 5.749338 2.542152 3.435279 1.104513 2.685443 4.397267 2.151891 3.846099 4.839525 4.482641 6.508328 3.616450 2.549285 4.120232 3.613651 1.788293 0.000000 2.049804 4.283213 5.587394 4.134582 6.896518 2.810740 5.145152 6.120997 4.113694 2.194706 3.362983 4.683460 1.101703 2.915883 4.656595 4.400214 5.538394 6.004528 4.262022 4.952306 3.093489 2.527718 3.948412 4.262655 0.000000 2.142260 5.584582 5.239072 2.500846 5.781443 2.803757 3.766926 5.267168 3.552341 2.185416 3.988185 4.082105 1.106172 4.118278 3.744653 3.021298 4.804823 4.882389 3.282460 4.561345 2.509662 3.087405 4.650388 4.708812 1.799413 0.000000 4.818540 2.053239 4.153541 5.207022 7.029388 2.782993 5.663030 5.481619 3.936957 3.529886 2.181089 3.884624 3.572591 1.101665 4.219698 4.862453 4.623465 6.023231 4.718463 4.512586 4.568058 3.721825 3.099650 2.491227 2.860787 3.919644 0.000000 3.868958 2.131594 5.262390 5.627528 8.270727 2.824387 6.620899 6.933348 4.268518 2.881167 2.205118 4.818120 3.016584 1.110091 5.332279 5.679333 6.052607 7.260156 4.900510 4.715186 3.974213 2.567333 2.556424 3.091595 2.305105 3.824760 1.797394 0.000000 7.559281 6.006881 2.381122 4.584323 4.467105 4.614307 3.809698 2.121237 4.131152 5.882256 4.905855 2.618662 6.111881 5.337579 2.143024 3.455731 1.094622 3.427707 4.651192 4.682752 6.258227 6.712992 5.896408 4.255942 6.074576 5.580618 4.639981 6.192363 0.000000 5.765112 8.286976 5.744876 2.481676 2.564396 5.405547 1.025729 3.270689 5.163777 5.553235 6.639837 4.700524 4.933776 6.959788 3.358225 2.090392 3.741459 2.064073 4.660204 6.193040 5.477367 6.640365 7.538821 6.802447 5.367059 3.835754 6.326941 7.105466 4.835306 0.000000 8.303399 7.741772 4.711262 5.125217 2.534788 6.271271 3.261410 1.022733 5.930211 7.237856 6.807318 4.555540 6.992696 6.947972 3.353524 3.866444 2.098149 2.071847 6.135715 6.705013 7.569829 8.189583 7.880168 6.377381 6.927557 6.196999 6.037393 7.607180 2.422336 4.103462 0.000000 0.990229 6.735652 7.072281 4.096458 7.857843 4.129061 5.804966 7.562342 4.900300 2.753927 5.185220 5.925092 2.024176 5.368299 5.875992 5.047906 7.067197 7.052111 4.419059 5.629151 2.600077 3.057787 5.387351 6.138887 2.875983 2.363365 5.561351 4.694713 7.819400 5.607822 8.517508 0.000000 6.120906 0.990781 5.480803 7.348196 9.826347 4.084591 8.290226 8.079676 5.166739 4.629243 2.696082 5.571767 5.260428 2.024108 6.481067 7.248624 7.002858 8.748251 6.082111 5.150468 5.578998 4.125135 2.532294 2.984371 4.679323 6.013571 2.885219 2.401088 6.766700 8.949586 8.606538 6.863667 0.000000 C10H15N3O5 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 0 242.12409999999988 AuxInfo=1/0/N:10,11,13,14,17,9,15,12,16,18,8,7,6,1,2,3,4,5/E:(1,2)(3,4)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:33OOO1O1O1NNNCCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s3s9;s1s10;s2s11;s12;s4s7s15;s8s15;s5s7s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5153334 0.2512171 0.2093613 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= 9591 NPrTT= 49251 LenC2= 8560 LenP2D= 27857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.25D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -928.862173810499 -928.866544863295 -0.004371052796 -928.960512366842 -0.093967503547 -926.691983965591 2.268528401251 -929.098341748625 -2.406357783034 -929.069829720125 0.028512028500 -929.227742456380 -0.157912736255 -929.296096333010 -0.068353876631 -929.299280394100 -0.003184061090 -929.299869996026 -0.000589601926 -929.300016912476 -0.000146916450 -929.300030193629 -0.000013281153 -929.300033000696 -0.000002807067 -929.299943762825 0.000089237871 -929.299943776903 -0.000000014078 -929.299943928975 -0.000000152073 -929.299944002073 -0.000000073097 -929.299944024293 -0.000000022220 -929.299944025336 -0.000000001043 -929.299944025454 -0.000000000118 -929.299944025467 -0.000000000013 -929.299944025485 -0.000000000018 -929.299944025 22 9.251524020771e+02 -4.905520209819e+03 1.685652419027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 6.06D+02 1.69D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 1.49D+02 1.92D+00. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 5.87D-01 1.27D-01. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 6.73D-04 3.21D-03. 70 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 1.44D-07 2.49D-05. 8 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 5.96D-12 3.13D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 1.42D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.265 2.815 153.306 -30.016 -2.777 115.033 367.588 25.341 309.639 -93.631 -18.567 213.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2324.400S 2018-01-11T01:43:16.000+01:00 -18.78131 -18.77444 -18.76731 -18.76124 -18.75804 -14.10189 -14.08019 -14.01225 -10.07895 -10.04960 -10.00563 -10.00504 -9.95545 -9.94409 -9.93683 -9.93487 -9.92883 -9.92767 -1.01861 -0.98517 -0.96306 -0.93053 -0.92713 -0.92299 -0.87794 -0.85147 -0.76386 -0.69431 -0.68607 -0.66111 -0.63794 -0.62412 -0.59031 -0.57334 -0.54039 -0.53104 -0.50486 -0.49135 -0.46599 -0.45757 -0.45552 -0.44595 -0.44109 -0.42924 -0.41213 -0.40496 -0.39909 -0.39201 -0.38924 -0.38695 -0.37194 -0.36402 -0.35811 -0.34737 -0.34412 -0.33264 -0.32882 -0.31514 -0.27813 -0.27717 -0.27024 -0.26899 -0.24610 -0.24259 -0.22923 -0.22117 -0.21675 -0.17671 -0.12171 -0.08702 -0.04457 0.01326 0.02791 0.03858 0.04771 0.05515 0.07455 0.08324 0.08862 0.10132 0.10459 0.11162 0.11532 0.11969 0.12733 0.12826 0.13678 0.14617 0.14937 0.15481 0.16557 0.17297 0.18145 0.18872 0.18889 0.19370 0.20429 0.21137 0.22141 0.22423 0.23309 0.24152 0.24852 0.26063 0.27410 0.27763 0.28527 0.29869 0.30638 0.30815 0.31394 0.32061 0.33042 0.33109 0.34207 0.35192 0.35984 0.36524 0.38258 0.38797 0.40183 0.40908 0.41372 0.42416 0.44586 0.45422 0.46304 0.46541 0.47162 0.48924 0.49080 0.50591 0.51691 0.53284 0.54979 0.57800 0.59547 0.62250 0.62473 0.64168 0.65925 0.68782 0.69289 0.69579 0.73343 0.73815 0.75013 0.76635 0.76934 0.77860 0.78540 0.79024 0.80764 0.81783 0.82595 0.84838 0.84984 0.86185 0.86894 0.87799 0.90031 0.91453 0.93129 0.93976 0.95951 0.97072 0.99499 0.99716 1.00821 1.03290 1.04572 1.05573 1.08135 1.11548 1.12967 1.14231 1.16793 1.17091 1.20391 1.22036 1.25031 1.26978 1.33889 1.37155 1.39311 1.40674 1.49633 1.61411 1.62207 1.67319 1.69204 1.76201 22.28519 22.35815 22.47111 22.50961 22.52377 22.54092 22.59149 22.62531 22.63656 22.66400 31.39760 31.43949 31.50912 41.47026 41.49280 41.50018 41.54123 41.56059 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 O O O O O N N N 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 -0.440172 -0.436030 -0.237212 -0.266515 -0.226167 -0.125291 -0.408580 -0.343399 -0.475536 -0.353930 -0.389706 0.180586 -0.337507 -0.326826 0.134386 0.154559 -0.213167 0.159480 0.256119 0.229593 0.204281 0.217663 0.189860 0.269707 0.218770 0.229109 0.226726 0.199048 0.310790 0.369087 0.359801 0.336999 0.333474 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 O O O O O N N N C C C C C C C C C C -0.103172 -0.102556 -0.237212 -0.266515 -0.226167 -0.125291 -0.039493 0.016402 0.010176 0.068014 0.069861 0.180586 0.110373 0.098948 0.134386 0.154559 0.097624 0.159480 0.00000 -3.41053395e-01 -2.46604164e-01 -6.99656739e-01 2.04265152e+02 2.81497057e+00 1.53305600e+02 -3.00164262e+01 -2.77678037e+00 1.15032986e+02 -5.9576 -4.0252 -0.0010 -0.0004 0.0002 8.1831 16.3964 27.8184 41.0697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0725 27.7960 41.0312 56.3655 69.3854 84.8051 97.6214 108.6626 131.0294 148.5009 165.8624 202.8798 227.1351 270.5253 293.8838 300.1448 310.5125 331.2256 340.7124 353.1125 380.6633 415.3324 421.2343 454.2941 490.7905 527.5563 531.2582 608.2034 657.4553 666.2290 695.7531 717.9649 755.9174 764.0308 786.2694 793.3012 804.0522 843.3033 939.2988 951.4002 961.1435 961.3689 967.6022 1019.7727 1035.7933 1046.2456 1057.6508 1060.1735 1107.1644 1116.8879 1148.8917 1172.3113 1177.9298 1233.0144 1258.1771 1287.0497 1298.2065 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