Gaussian 09 GINC-KIMIK2023 CBGUSER 000285989 EM64L-G09RevD.01 28-Mar-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 346.3194999999998 0 1 AuxInfo=1/0/N:23,21,22,17,18,9,10,14,20,15,12,19,11,13,16,24,6,7,8,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,22.1/rA:37SSO1OO1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s1s7s9;s7;s3s6;s1s12;s13;s2s8s12;s15;s15;s8;s2s19;s17;s18;s21s22;s4s5s19;s9;s9;s10;s10;s6;s14;s17;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5692.inp" -scrdir="/scratch/" chk=000285989.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 000285989 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 32 32 16 16 16 14 14 14 12 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 31.9720718 31.9720718 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 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 0 0 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 9 10 10 12 12 13 14 15 15 17 17 18 18 19 19 20 21 21 22 22 23 11 14 16 20 13 24 37 24 10 13 29 11 12 16 19 10 11 25 26 27 28 14 16 15 30 17 18 21 31 22 32 20 24 33 23 34 23 35 36 1.7867 1.73 1.7767 1.7217 1.2207 1.3876 0.9945 1.2031 1.4762 1.3998 1.0206 1.3143 1.4215 1.3182 1.408 1.5455 1.4786 1.1192 1.1124 1.1129 1.1195 1.3703 1.446 1.4981 1.0824 1.4014 1.401 1.3978 1.0918 1.3976 1.0905 1.3759 1.478 1.0829 1.3987 1.0892 1.3993 1.0889 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 16 24 10 10 13 11 16 10 10 10 11 11 25 6 6 6 9 9 27 1 1 7 7 7 14 3 3 6 1 1 12 13 13 17 2 2 8 15 15 21 15 15 22 8 8 20 2 2 19 17 17 23 18 18 23 21 21 22 4 4 5 1 2 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 14 20 37 13 29 29 12 19 11 25 26 25 26 26 9 27 28 27 28 28 7 9 9 14 16 16 6 15 15 12 30 30 17 18 18 8 12 12 21 31 31 22 32 32 20 24 24 19 33 33 23 34 34 23 35 35 22 36 36 5 19 19 90.7868 90.2138 112.0593 120.2608 115.9154 121.334 111.7948 110.8814 113.1786 109.1221 108.6911 109.3137 111.4678 104.7041 112.2156 108.6363 109.0287 110.4054 108.8868 107.5496 112.2271 119.6333 128.1334 115.7097 116.9155 127.3748 120.9164 124.0903 114.9121 109.4812 123.1818 127.3371 118.5116 121.0425 120.4192 113.257 119.3085 127.4344 119.673 119.7978 120.5267 119.6109 120.4553 119.9301 115.8893 117.989 126.1217 109.7585 123.5416 126.6999 120.0411 119.8732 120.0847 120.1054 119.8791 120.0151 120.1456 119.931 119.9228 119.3377 108.6456 132.0166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 14 14 11 11 20 20 16 16 37 37 13 13 13 29 29 29 10 10 29 29 12 12 11 11 19 19 16 16 11 11 11 25 25 25 26 26 26 10 10 25 25 26 26 7 7 16 16 7 7 14 14 3 3 6 6 13 13 18 18 13 13 17 17 15 15 31 31 15 15 32 32 8 8 24 24 8 8 20 20 17 17 34 34 18 18 35 35 1 1 1 1 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 11 11 14 14 16 16 20 20 24 24 10 10 10 10 10 10 13 13 13 13 11 11 12 12 16 16 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 23 23 23 23 7 9 12 30 8 12 19 33 5 19 9 27 28 9 27 28 3 15 3 15 1 9 14 16 2 12 20 24 6 27 28 6 27 28 6 27 28 1 7 1 7 1 7 1 30 1 30 2 8 2 8 17 18 17 18 21 31 21 31 22 32 22 32 23 34 23 34 23 35 23 35 2 33 2 33 4 5 4 5 22 36 22 36 21 36 21 36 0.015 -179.1545 -0.1245 179.88 -0.0193 -179.9045 0.0165 -179.9978 -0.014 -179.952 -93.2459 144.3973 27.466 69.0932 -53.2636 -170.1948 -9.7159 173.4312 -171.0851 12.0619 0.0969 179.1791 -0.2038 179.7736 0.0158 179.8899 -0.0028 -179.9716 -71.6286 49.7187 167.5776 50.3256 171.6728 -70.4683 163.9603 -74.6925 43.1664 -135.0771 45.9004 103.0761 -75.9464 -12.191 168.7865 0.2094 -179.7953 -179.7652 0.2301 -0.8041 179.3287 179.1703 -0.697 -49.3463 128.7803 127.3934 -54.48 178.9516 -0.4827 0.8129 -178.6215 -178.6213 0.6903 -0.5302 178.7814 -0.5065 179.8486 178.9237 -0.7212 -0.0585 179.7094 -179.3738 0.3941 -0.0116 -179.9967 179.9543 -0.0309 -178.5575 1.5153 1.4773 -178.4499 -0.0776 -179.7989 179.5666 -0.1547 0.3621 -179.9166 -179.4055 0.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80741 LenC2= 12717 LenP2D= 38569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.72D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00167 0.00213 0.00694 0.01023 0.01156 0.01372 0.01459 0.01611 0.01677 0.01732 0.01734 0.01852 0.01869 0.02031 0.02044 0.02089 0.02101 0.02107 0.02108 0.02115 0.02123 0.02127 0.02154 0.02162 0.02787 0.04110 0.04243 0.04530 0.04746 0.05028 0.05396 0.05625 0.06050 0.09333 0.09472 0.11404 0.12946 0.13372 0.14949 0.15834 0.15999 0.16000 0.16002 0.16012 0.16054 0.16102 0.16538 0.21678 0.21797 0.21999 0.22049 0.22723 0.23614 0.23715 0.23824 0.24495 0.24933 0.24956 0.25033 0.25163 0.25433 0.25837 0.26549 0.27160 0.27351 0.28780 0.29489 0.31384 0.31652 0.31706 0.32167 0.32251 0.32398 0.33562 0.34332 0.34635 0.34793 0.34865 0.34906 0.34939 0.35223 0.35670 0.35781 0.36188 0.38279 0.39089 0.41771 0.41908 0.42447 0.43631 0.45273 0.45666 0.45832 0.46136 0.46580 0.47321 0.48134 0.48724 0.49794 0.54495 0.59049 0.61250 0.88609 1.02217 RFO step: Lambda=-4.01211599D-08. 1 2 3 0.00158621 0.00000162 0.00000000 0.00000098 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.49758 3.36773 3.51443 3.36322 2.40903 2.66404 1.87909 2.35884 2.76635 2.61692 1.93259 2.49989 2.66215 2.49622 2.64609 2.93110 2.84550 2.09418 2.09079 2.09132 2.08525 2.62743 2.74768 2.85409 2.05479 2.68020 2.68381 2.66473 2.06905 2.66869 2.07282 2.63349 2.80205 2.05434 2.67422 2.07029 2.67265 2.07040 2.07074 1.53266 1.51443 1.89669 2.13224 2.02103 2.12969 1.97153 1.95641 1.97238 1.89950 1.90590 1.90761 1.91202 1.86323 1.96210 1.92014 1.86554 1.90999 1.91110 1.89342 1.97021 2.10884 2.20378 2.01288 2.09287 2.17744 2.12737 2.12171 2.03409 1.93749 2.12479 2.22090 2.04403 2.15957 2.07942 1.98841 2.08792 2.20685 2.10379 2.05651 2.12286 2.09957 2.11584 2.06746 2.01855 2.08997 2.17467 1.94697 2.11977 2.21643 2.09585 2.09247 2.09486 2.09793 2.08985 2.09538 2.08971 2.09783 2.09562 2.13765 1.92938 2.21616 -0.00234 -3.11721 -0.00049 -3.13782 -0.00300 -3.14091 0.00306 3.14062 0.00171 -3.14005 -2.03350 2.11632 0.06389 1.08576 -1.04760 -3.10003 -0.05155 3.09746 3.11376 -0.02042 0.00451 3.11765 -0.00507 3.13564 0.00207 3.13968 0.00041 3.14141 -1.09609 1.04302 3.11628 1.02648 -3.11761 -1.04434 3.05433 -1.08976 0.98351 -2.77286 0.39927 1.39234 -1.71872 -0.64351 2.52861 0.00314 3.14017 -3.13752 -0.00049 -0.03197 3.11381 3.10865 -0.02875 -0.23264 2.88943 2.90157 -0.25954 3.13762 0.00308 0.01461 -3.11993 -3.13256 -0.01871 -0.01085 3.10300 -0.00722 3.13693 3.12704 -0.01200 -0.00026 3.13320 -3.11487 0.01859 -0.00276 -3.14005 3.13945 0.00216 -3.13722 0.00420 0.00373 -3.13804 -0.00406 -3.13820 3.13498 0.00084 0.00778 -3.14126 -3.12566 0.00849 -0.00005 0.00001 -0.00006 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00009 0.00005 -0.00003 0.00007 0.00000 0.00001 0.00000 0.00002 0.00003 0.00006 0.00032 0.00034 0.00032 0.00005 0.00007 0.00005 0.00023 0.00027 0.00052 0.00056 0.00019 0.00004 -0.00022 -0.00014 0.00000 -0.00001 0.00000 0.00004 -0.00008 -0.00009 -0.00008 -0.00006 -0.00006 -0.00006 -0.00010 -0.00011 -0.00010 -0.00016 0.00000 -0.00015 0.00001 -0.00014 0.00002 0.00015 0.00004 0.00006 -0.00005 -0.00030 -0.00029 -0.00020 -0.00019 0.00166 0.00188 0.00162 0.00184 0.00011 0.00005 -0.00010 -0.00016 -0.00020 -0.00009 0.00002 0.00013 0.00011 0.00011 0.00017 0.00017 0.00005 0.00011 -0.00006 0.00001 0.00000 -0.00002 -0.00003 -0.00006 0.00022 0.00026 0.00026 0.00030 -0.00003 -0.00009 -0.00003 -0.00009 -0.00004 0.00001 -0.00011 -0.00005 3.49721 3.36785 3.51401 3.36333 2.40912 2.66403 1.87909 2.35884 2.76634 2.61687 1.93263 2.49996 2.66207 2.49628 2.64605 2.93118 2.84552 2.09418 2.09078 2.09132 2.08524 2.62743 2.74774 2.85404 2.05478 2.68021 2.68383 2.66472 2.06905 2.66866 2.07282 2.63349 2.80204 2.05433 2.67420 2.07029 2.67266 2.07039 2.07073 1.53274 1.51449 1.89669 2.13228 2.02090 2.12978 1.97150 1.95635 1.97242 1.89947 1.90589 1.90762 1.91202 1.86321 1.96210 1.92014 1.86553 1.90997 1.91110 1.89343 1.97024 2.10881 2.20378 2.01293 2.09290 2.17735 2.12731 2.12168 2.03417 1.93735 2.12474 2.22108 2.04398 2.15966 2.07939 1.98849 2.08798 2.20671 2.10381 2.05642 2.12293 2.09958 2.11586 2.06742 2.01859 2.09000 2.17459 1.94686 2.11966 2.21666 2.09585 2.09248 2.09485 2.09793 2.08986 2.09537 2.08972 2.09782 2.09562 2.13761 1.92938 2.21620 -0.00243 -3.11716 -0.00053 -3.13776 -0.00300 -3.14089 0.00305 3.14064 0.00173 -3.13999 -2.03318 2.11666 0.06421 1.08582 -1.04753 -3.09998 -0.05132 3.09773 3.11427 -0.01987 0.00470 3.11768 -0.00529 3.13550 0.00207 3.13967 0.00041 3.14145 -1.09617 1.04293 3.11620 1.02642 -3.11767 -1.04440 3.05422 -1.08987 0.98341 -2.77301 0.39927 1.39218 -1.71871 -0.64366 2.52863 0.00328 3.14021 -3.13747 -0.00054 -0.03226 3.11353 3.10845 -0.02895 -0.23098 2.89132 2.90318 -0.25770 3.13773 0.00314 0.01451 -3.12009 -3.13276 -0.01880 -0.01083 3.10313 -0.00711 3.13703 3.12721 -0.01183 -0.00021 3.13332 -3.11493 0.01860 -0.00275 -3.14007 3.13942 0.00210 -3.13700 0.00445 0.00399 -3.13774 -0.00409 -3.13829 3.13495 0.00075 0.00773 -3.14124 -3.12577 0.00844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.009449 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.115996e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 9 10 10 12 12 13 14 15 15 17 17 18 18 19 19 20 21 21 22 22 23 11 14 16 20 13 24 37 24 10 13 29 11 12 16 19 10 11 25 26 27 28 14 16 15 30 17 18 21 31 22 32 20 24 33 23 34 23 35 36 1.8508 1.7821 1.8598 1.7797 1.2748 1.4098 0.9944 1.2482 1.4639 1.3848 1.0227 1.3229 1.4087 1.3209 1.4003 1.5511 1.5058 1.1082 1.1064 1.1067 1.1035 1.3904 1.454 1.5103 1.0873 1.4183 1.4202 1.4101 1.0949 1.4122 1.0969 1.3936 1.4828 1.0871 1.4151 1.0955 1.4143 1.0956 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 16 24 10 10 13 11 16 10 10 10 11 11 25 6 6 6 9 9 27 1 1 7 7 7 14 3 3 6 1 1 12 13 13 17 2 2 8 15 15 21 15 15 22 8 8 20 2 2 19 17 17 23 18 18 23 21 21 22 4 4 5 1 2 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 14 20 37 13 29 29 12 19 11 25 26 25 26 26 9 27 28 27 28 28 7 9 9 14 16 16 6 15 15 12 30 30 17 18 18 8 12 12 21 31 31 22 32 32 20 24 24 19 33 33 23 34 34 23 35 35 22 36 36 5 19 19 87.815 86.7704 108.6722 122.1685 115.7966 122.0221 112.9602 112.0939 113.009 108.8333 109.2001 109.2978 109.5506 106.7551 112.42 110.0158 106.8874 109.4341 109.4979 108.4848 112.8846 120.8278 126.2675 115.3294 119.9127 124.7579 121.8891 121.5649 116.5446 111.01 121.7414 127.2481 117.1145 123.7345 119.1417 113.9273 119.6292 126.4431 120.5385 117.8295 121.6307 120.2963 121.2286 118.4565 115.6546 119.7462 124.5992 111.5534 121.4542 126.992 120.0836 119.8897 120.0266 120.2025 119.7395 120.0563 119.7318 120.1967 120.0701 122.4782 110.5452 126.9765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 11 11 20 20 16 16 37 37 13 13 13 29 29 29 10 10 29 29 12 12 11 11 19 19 16 16 11 11 11 25 25 25 26 26 26 10 10 25 25 26 26 7 7 16 16 7 7 14 14 3 3 6 6 13 13 18 18 13 13 17 17 15 15 31 31 15 15 32 32 8 8 24 24 8 8 20 20 17 17 34 34 18 18 35 1 1 1 1 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 11 11 14 14 16 16 20 20 24 24 10 10 10 10 10 10 13 13 13 13 11 11 12 12 16 16 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 23 23 23 7 9 12 30 8 12 19 33 5 19 9 27 28 9 27 28 3 15 3 15 1 9 14 16 2 12 20 24 6 27 28 6 27 28 6 27 28 1 7 1 7 1 7 1 30 1 30 2 8 2 8 17 18 17 18 21 31 21 31 22 32 22 32 23 34 23 34 23 35 23 35 2 33 2 33 4 5 4 5 22 36 22 36 21 36 21 -0.1339 -178.603 -0.0283 -179.784 -0.1719 -179.9607 0.1752 179.9445 0.0978 -179.9117 -116.5109 121.2563 3.6605 62.2097 -60.0231 -177.6189 -2.9534 177.4713 178.4053 -1.1701 0.2585 178.628 -0.2906 179.6588 0.1185 179.8903 0.0234 179.9898 -62.8012 59.7604 178.5496 58.8128 -178.6257 -59.8364 175.0 -62.4385 56.3507 -158.873 22.8764 79.7752 -98.4755 -36.8706 144.8787 0.1797 179.9187 -179.7669 -0.0279 -1.8317 178.4083 178.1126 -1.6474 -13.3293 165.5524 166.2475 -14.8708 179.7722 0.1766 0.8369 -178.7586 -179.4823 -1.0717 -0.6219 177.7886 -0.4136 179.7326 179.1663 -0.6875 -0.015 179.5194 -178.469 1.0654 -0.158 -179.9117 179.8775 0.1239 -179.7496 0.2405 0.2135 -179.7964 -0.2325 -179.8057 179.6211 0.0479 0.4456 -179.9807 -179.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3194999999998 AuxInfo=1/0/N:23,21,22,17,18,9,10,14,20,15,12,19,11,13,16,24,6,7,8,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,22.1/rA:37SSO1OO1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s1s7s9;s7;s3s6;s1s12;s13;s2s8s12;s15;s15;s8;s2s19;s17;s18;s21s22;s4s5s19;s9;s9;s10;s10;s6;s14;s17;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236263 0.000000 6.380441 6.704511 0.000000 8.377036 4.438448 11.133248 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 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0.26641 1.17433 0.81394 0.76809 0.27184 0.83764 0.91536 0.85502 -0.15651 -0.18059 0.16747 1.17447 0.81395 0.79149 0.25858 0.83764 0.92564 0.75832 0.08460 0.09696 0.16009 1.17429 0.81405 0.75169 0.70148 0.94940 0.87654 0.82924 0.22284 0.10191 0.25704 1.17432 0.81389 0.75740 0.41770 0.90141 0.90449 0.81929 -0.11730 -0.09524 0.11074 1.17439 0.81379 0.75466 0.71593 0.87717 0.88445 0.83446 0.09546 0.06688 0.25286 1.17437 0.81400 0.75470 0.54764 0.89686 0.92947 0.79615 0.17770 0.07240 0.22588 1.17436 0.81400 0.75256 0.54376 0.89215 0.93220 0.80551 0.16987 0.10143 0.21488 1.17434 0.81408 0.76901 0.31786 0.90926 0.84385 0.85144 -0.07556 0.00490 0.20749 1.17434 0.81403 0.75799 0.67235 0.85680 0.97232 0.81564 0.05372 0.24203 0.26818 1.17439 0.81413 0.75705 0.50601 0.89653 0.92842 0.79599 0.12507 0.02266 0.20099 1.17439 0.81413 0.75677 0.50169 0.89659 0.92453 0.80005 0.14499 0.00170 0.21142 1.17440 0.81415 0.75758 0.51275 0.88037 0.94587 0.79100 0.03040 0.15205 0.17424 1.17454 0.81383 0.80614 0.19989 0.93608 0.79464 0.75263 0.15861 0.08743 0.15135 0.49917 0.23950 0.50665 0.26133 0.51014 0.26292 0.50072 0.23656 0.48998 0.16551 0.50097 0.18002 0.51478 0.22433 0.51694 0.22835 0.50075 0.18375 0.51857 0.24632 0.51897 0.24685 0.51862 0.24712 0.47060 0.14277 0.7432 -1.2385 0.9736 1.7419 -182.3903 -126.6972 -152.4276 -6.3897 -2.8558 -3.0653 -28.5519 27.1411 1.4108 -6.3897 -2.8558 -3.0653 -15.6193 -119.6912 -25.2020 -4.7739 -184.6603 57.4098 -3.3750 -34.1717 -8.5281 -11.5323 -11584.8440 -4579.4584 -491.7113 -650.8035 -236.6390 -241.2772 254.7780 -171.0890 293.6374 -2155.8083 -1845.1871 -919.9465 -63.6781 -66.9743 -124.1270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3194999999998 AuxInfo=1/0/N:23,21,22,17,18,9,10,14,20,15,12,19,11,13,16,24,6,7,8,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,22.1/rA:37SSO1OO1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s1s7s9;s7;s3s6;s1s12;s13;s2s8s12;s15;s15;s8;s2s19;s17;s18;s21s22;s4s5s19;s9;s9;s10;s10;s6;s14;s17;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.425338 0.000000 6.745314 6.652988 0.000000 8.457884 4.539183 11.149891 0.000000 7.325963 5.067725 11.411449 2.331389 0.000000 4.892372 4.511532 2.325517 9.025704 9.161423 0.000000 2.660810 3.101609 5.178557 7.056469 6.656365 2.921213 0.000000 4.774921 2.682592 8.556732 3.683944 2.936477 6.278488 3.723571 0.000000 2.923927 5.447866 3.942349 9.580319 9.093456 2.506147 2.524698 6.189214 0.000000 4.261943 5.251616 2.842604 9.674576 9.541701 1.463888 2.957818 6.610994 1.551072 0.000000 1.850838 4.424248 5.020330 8.255575 7.628285 3.052313 1.322885 4.754854 1.505774 2.549316 0.000000 2.624097 2.871688 6.556482 6.043239 5.360632 4.288353 1.408749 2.478079 3.733676 4.343249 2.277841 0.000000 6.113411 5.423306 1.274804 9.895864 10.211024 1.384812 4.214704 7.395580 3.567898 2.493851 4.317592 5.538872 0.000000 1.782129 4.199244 7.380028 6.712553 5.551169 5.224577 2.365093 3.032561 3.996613 4.985836 2.519934 1.390376 6.490129 0.000000 6.956865 5.213919 2.433497 9.455151 10.027221 2.463361 4.794749 7.396972 4.765831 3.842795 5.205141 5.932663 1.510321 7.027772 0.000000 4.042164 1.859759 7.250100 4.628305 4.237725 4.961908 2.478235 1.320942 4.991489 5.315544 3.628260 1.454011 6.102231 2.520394 6.191408 0.000000 8.323362 6.444670 2.842571 10.533733 11.267428 3.724326 6.209800 8.725390 5.994837 4.983728 6.572195 7.346589 2.499047 8.442038 1.418298 7.550151 0.000000 6.706629 4.218586 3.722709 8.215602 8.858950 2.935210 4.387953 6.383398 5.051610 4.387349 5.080117 5.273613 2.584662 6.450279 1.420212 5.284287 2.447523 0.000000 6.119027 2.632839 9.130594 2.377654 2.446079 6.911351 4.713918 1.400251 7.236973 7.439189 5.885430 3.665775 7.908272 4.408670 7.689102 2.257652 8.917920 6.554669 0.000000 6.537215 1.779737 8.397641 2.774249 3.707848 6.284586 4.606477 2.364835 7.077833 7.001286 5.898410 3.922830 7.151376 4.994072 6.789153 2.500645 7.929535 5.642951 1.393583 0.000000 9.304058 6.814991 4.248652 10.519858 11.459402 4.908262 7.090164 9.139832 7.195774 6.259535 7.605620 8.078054 3.810239 9.232302 2.456100 8.074454 1.410115 2.826581 9.152416 8.087342 0.000000 7.891490 4.767272 4.881772 8.199329 9.103029 4.341178 5.565660 6.940461 6.431887 5.797323 6.361640 6.253648 3.867346 7.455612 2.456606 6.011073 2.823402 1.412209 6.871829 5.864534 2.447050 0.000000 9.117661 6.086646 5.096527 9.422150 10.453193 5.159467 6.820543 8.340905 7.386483 6.604848 7.519363 7.606595 4.348747 8.800224 2.840148 7.401498 2.447770 2.450328 8.222676 7.152292 1.415136 1.414305 0.000000 7.229282 4.076625 10.603409 1.409752 1.248244 8.390406 6.116560 2.493923 8.625320 8.897174 7.224880 4.957801 9.375106 5.457302 9.100488 3.638459 10.293699 7.911044 1.482779 2.547041 10.434873 8.095258 9.416145 0.000000 3.314353 5.929802 3.763830 10.021789 9.520810 2.747382 3.099542 6.651179 1.108192 2.178000 2.144382 4.244193 3.484033 4.446778 4.591740 5.481847 5.742337 4.912737 7.696084 7.541100 6.912268 6.240069 7.129424 9.068055 0.000000 2.989908 6.321679 4.583867 10.328539 9.694042 3.443408 3.333447 6.845284 1.106400 2.181442 2.146273 4.379226 4.435669 4.375264 5.744494 5.717755 6.904500 6.126268 7.967904 7.902720 8.162579 7.516668 8.433202 9.312034 1.777397 0.000000 4.409542 5.092073 3.599037 9.435047 9.336381 2.115826 3.039425 6.457157 2.184678 1.106677 2.800453 4.310946 3.221260 4.985802 4.473160 5.193427 5.601494 4.931967 7.242237 6.795084 6.840847 6.306469 7.144895 8.681579 3.092367 2.526766 0.000000 5.069407 6.285311 2.336720 10.747301 10.642084 2.073427 4.037645 7.709760 2.183117 1.103466 3.489293 5.421165 2.525407 5.985299 4.025770 6.412998 4.930540 4.868358 8.529027 8.050310 6.299110 6.251711 6.865059 9.991412 2.504192 2.486450 1.793524 0.000000 4.622442 3.500886 3.250003 8.006723 8.184762 1.022684 2.269147 5.332576 2.815163 2.119400 2.820756 3.522479 2.113169 4.617753 2.646771 4.023919 4.030849 2.594302 5.907994 5.268887 5.011130 3.950311 4.982331 7.386721 3.141181 3.831686 2.491184 2.979274 0.000000 2.529269 4.732163 8.457297 6.448067 4.961730 6.293219 3.406415 2.916844 5.049303 6.067988 3.593194 2.223868 7.547480 1.087349 8.015250 2.896207 9.426353 7.342301 4.307422 5.167195 10.149657 8.251168 9.626887 5.099494 5.460878 5.351088 6.028661 7.062875 5.645181 0.000000 8.702419 7.274179 2.468581 11.489239 12.164308 4.000007 6.740295 9.534478 6.140816 5.040825 6.936211 7.976674 2.644678 9.007793 2.158765 8.309866 1.094894 3.427485 9.801410 8.833033 2.192400 3.917865 3.450689 11.208624 5.877067 6.932914 5.665204 4.749934 4.534401 10.032934 0.000000 5.765951 3.323626 4.091074 7.413214 7.884848 2.662564 3.411020 5.332655 4.451639 4.008295 4.220895 4.201334 2.845553 5.388232 2.198973 4.218980 3.452027 1.096890 5.604040 4.809070 3.922889 2.161876 3.432764 6.988620 4.402200 5.548564 4.497418 4.699803 2.010103 6.259172 4.343986 0.000000 7.598141 2.523583 8.907494 2.573010 4.156520 6.917788 5.551662 3.403300 7.962971 7.743983 6.864113 4.976298 7.656828 6.078212 7.136981 3.574807 8.149336 5.958617 2.224191 1.087112 8.153047 5.965743 7.144351 2.911062 8.414611 8.816951 7.518206 8.753947 5.917772 6.246571 9.084751 5.271569 0.000000 10.342172 7.865027 4.894284 11.477522 12.494764 5.863033 8.159773 10.219075 8.138298 7.154544 8.633882 9.168523 4.673341 10.316667 3.446703 9.162276 2.174477 3.922126 10.193108 9.095825 1.095550 3.440737 2.180467 11.452379 7.823929 9.065031 7.732507 7.081417 6.043754 11.240029 2.530357 5.018384 9.099571 0.000000 7.985571 4.443954 5.849326 7.389401 8.369815 5.005489 5.683025 6.450134 6.907397 6.425127 6.607109 6.131968 4.755456 7.330448 3.447035 5.684953 3.918949 2.174791 6.244749 5.260421 3.441089 1.095607 2.180086 7.359437 6.742770 8.009662 6.879098 7.005814 4.431737 8.015516 5.013309 2.478450 5.290036 4.347933 0.000000 10.041717 6.719725 6.166584 9.634852 10.813297 6.233787 7.739709 8.921889 8.435417 7.685579 8.497537 8.420597 5.444365 9.621263 3.935933 8.088813 3.441304 3.442799 8.670936 7.576788 2.182488 2.180382 1.095786 9.757716 8.161783 9.493960 8.205794 7.960660 6.000586 10.389684 4.361262 4.332805 7.441862 2.514498 2.512108 0.000000 9.194738 5.523171 12.131657 0.994373 2.400952 9.998724 7.951282 4.439261 10.474887 10.622041 9.116093 6.871188 10.877131 7.424857 10.428244 5.492765 11.497980 9.171771 3.238350 3.765312 11.450046 9.113024 10.319627 1.968191 10.909769 11.196926 10.375802 11.701291 8.979937 7.048141 12.463504 8.370641 3.533574 12.395595 8.265478 10.484134 0.000000 0.2476813 0.1166910 0.0827673 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= 261 261 261 261 261 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80741 LenC2= 12716 LenP2D= 38588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.54D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 262 262 262 262 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1801.59506431710 -1800.89716135814 0.697902958962 -1801.63984894587 -0.742687587733 -1801.80875541304 -0.168906467166 -1802.06149280458 -0.252737391539 -1802.09518194560 -0.033689141025 -1802.10509096080 -0.009909015199 -1802.10695000444 -0.001859043639 -1802.10713438144 -0.000184376996 -1802.10714849206 -0.000014110621 -1802.10715219275 -0.000003700689 -1802.10740347904 -0.000251286293 -1802.10740319472 0.000000284321 -1802.10740377947 -0.000000584747 -1802.10740401603 -0.000000236561 -1802.10740406113 -0.000000045107 -1802.10740406277 -0.000000001633 -1802.10740406299 -0.000000000221 -1802.10740406295 0.000000000040 -1802.10740406299 -0.000000000039 -1802.10740406 20 1.796514982353e+03 -8.557102889852e+03 2.799378158554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92381019e-01 -4.87264833e-01 3.83040526e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 8 8 7 7 7 6 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 -0.004316182 0.041514297 -0.012315423 -0.048907520 -0.014029377 0.005935606 -0.059502707 0.032941953 -0.020045058 -0.005818434 -0.029657397 0.008583605 0.049074243 0.053406058 -0.016653956 0.001045336 0.007102024 -0.003763719 0.007939805 -0.011233132 0.004281016 0.013175544 -0.001535844 0.000238939 -0.017155339 0.004631099 -0.010127600 -0.008321090 -0.001833254 0.008219963 0.003285452 0.000810190 -0.001072200 -0.014350796 -0.020491501 0.006517844 0.054411949 -0.021945825 0.023493413 0.014989186 -0.003026959 0.000244498 -0.000115209 0.010732232 0.001297541 0.008229893 0.009680270 -0.003334226 -0.009115021 0.001871527 0.002634001 0.007672424 0.003298798 -0.001424645 0.017376001 0.023990580 -0.007993011 0.012708404 -0.012116144 0.003310027 -0.008350227 -0.003831607 0.004363607 0.007727592 -0.005218436 -0.004696014 0.001467942 -0.011449411 -0.001087163 -0.038287858 -0.039172751 0.012352985 0.000757125 0.001085994 0.006698102 0.004357636 -0.003252850 0.001498494 -0.001226790 -0.000788382 -0.004516595 0.008176480 -0.007733964 -0.000897234 0.000889505 -0.003581725 0.000955334 0.002311779 0.001174305 -0.000316113 -0.001314397 0.001855455 0.000489519 0.003089820 0.002578034 -0.001396609 -0.001001549 -0.001637358 0.000524750 -0.003050863 -0.002467907 0.001836067 0.003372197 -0.002143936 -0.002280290 0.000170649 -0.004277043 -0.000317350 -0.001394979 0.004751987 -0.001238107 0.059502707 0.015758319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1802.13225073250 -1802.13229946166 -0.000048729159 -1802.13243008411 -0.000130622445 -1802.13242808042 0.000002003686 -1802.13243051588 -0.000002435454 -1802.13243057222 -0.000000056340 -1802.13243067255 -0.000000100336 -1802.13243067916 -0.000000006609 -1802.13243067947 -0.000000000304 -1802.13243067947 -0.000000000006 -1802.13243067952 -0.000000000049 -1802.13243068 11 1.795343463906e+03 -8.524652615245e+03 2.783824624129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -88.153471 -88.153105 -18.821133 -18.778273 -18.726097 -14.045066 -14.037828 -14.020926 -10.054215 -10.003569 -10.002279 -9.998111 -9.984654 -9.978926 -9.967547 -9.965501 -9.946136 -9.940536 -9.922377 -9.917966 -9.915226 -9.914700 -9.911781 -9.908178 -7.754831 -7.753993 -5.776278 -5.775318 -5.771921 -5.771155 -5.767015 -5.766337 -1.026770 -0.948151 -0.939557 -0.930994 -0.917676 -0.843189 -0.783081 -0.769218 -0.762001 -0.760453 -0.728663 -0.697699 -0.682831 -0.680522 -0.625560 -0.609863 -0.580101 -0.576687 -0.563777 -0.549454 -0.533617 -0.519670 -0.509044 -0.492817 -0.488815 -0.457533 -0.453887 -0.435081 -0.426340 -0.424495 -0.423526 -0.414636 -0.408258 -0.406055 -0.404321 -0.392900 -0.383323 -0.379774 -0.374209 -0.372688 -0.363244 -0.360814 -0.351532 -0.347187 -0.346840 -0.335767 -0.317147 -0.314245 -0.303853 -0.291499 -0.289587 -0.284750 -0.270557 -0.269196 -0.256825 -0.245021 -0.234215 -0.230166 -0.227849 -0.213539 -0.200603 -0.114596 -0.099781 -0.075915 -0.070768 -0.053292 -0.043706 -0.023165 0.010670 0.011974 0.014757 0.026053 0.032772 0.039963 0.072576 0.082356 0.102129 0.104088 0.105526 0.109013 0.115230 0.124811 0.127562 0.131415 0.135393 0.140474 0.148990 0.152349 0.165351 0.169779 0.172622 0.182250 0.191679 0.203107 0.205628 0.210953 0.217714 0.221907 0.228794 0.240008 0.242033 0.250124 0.256768 0.259414 0.262008 0.266892 0.271242 0.276582 0.283692 0.285846 0.296470 0.309177 0.311105 0.316476 0.319220 0.321283 0.327119 0.327656 0.338634 0.343273 0.351409 0.356657 0.363180 0.364811 0.369263 0.374859 0.378208 0.381624 0.387304 0.390623 0.399292 0.404455 0.407832 0.410571 0.413890 0.419290 0.427509 0.437994 0.443792 0.450840 0.465208 0.470653 0.474815 0.484298 0.487709 0.496460 0.505431 0.510391 0.522602 0.528563 0.534100 0.544681 0.557267 0.564960 0.574581 0.581049 0.585932 0.593490 0.609686 0.612996 0.616661 0.622005 0.634487 0.645191 0.652102 0.658750 0.674758 0.687889 0.702659 0.718138 0.724137 0.745838 0.760831 0.765645 0.778919 0.781028 0.788933 0.806826 0.826288 0.845832 0.852787 0.860930 0.870187 0.896635 0.905867 0.915271 0.934054 0.937837 0.961364 0.968256 0.978122 0.985124 0.998759 1.002315 1.008541 1.035359 1.071979 1.077662 1.099914 1.104059 1.117531 1.133756 1.147748 1.177499 1.199417 1.220569 1.229166 1.235035 1.285764 1.318160 1.343368 1.436524 1.443641 1.459864 1.482332 1.574111 1.691657 1.701288 5.053822 5.066390 5.077525 5.121736 5.178673 5.209212 7.370237 7.432722 22.273164 22.283570 22.381677 22.427913 22.500198 22.515033 22.549765 22.551817 22.574934 22.588550 22.624503 22.631544 22.659182 22.667161 22.677890 22.773229 31.503434 31.512610 31.520775 41.442172 41.525327 41.568543 191.622188 191.693791 121.095881 121.095910 29.116410 29.116979 29.117863 22.045168 22.045402 22.044978 15.956813 15.955302 15.953281 15.957291 15.954091 15.954758 15.953719 15.953589 15.958496 15.956193 15.954039 15.954656 15.956117 15.955916 15.955841 15.954537 18.392262 18.392956 17.455096 17.455939 17.460336 17.460801 17.469768 17.470082 2.505628 2.835019 2.408416 1.857604 1.886236 2.083834 1.505313 2.082756 2.048914 1.926324 1.700532 1.712152 1.704353 1.660967 1.665587 1.855565 1.949712 1.719131 1.616026 1.502659 1.563092 1.748758 1.598026 1.337778 1.272615 1.467137 1.264789 1.387161 1.747185 1.291195 2.261571 1.384289 1.443970 1.591804 1.495278 1.375789 1.345690 1.261563 1.824223 1.764688 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0.84233 0.85180 -0.10318 0.04019 0.16783 1.17444 0.81403 0.75661 0.69506 0.82769 0.93020 0.83539 0.07373 0.24933 0.25528 1.17442 0.81415 0.75587 0.52572 0.92504 0.92083 0.75953 0.09396 0.02237 0.23162 1.17441 0.81414 0.75516 0.52287 0.92637 0.91241 0.76629 0.11494 0.01969 0.23950 1.17444 0.81416 0.75844 0.52425 0.90543 0.93709 0.75382 -0.01856 0.15101 0.23012 1.17462 0.81387 0.80362 0.24676 0.91134 0.77787 0.75599 0.15688 0.09629 0.14502 0.50392 0.23628 0.50778 0.25901 0.51258 0.25671 0.50490 0.22837 0.48675 0.15677 0.49992 0.18992 0.50935 0.21406 0.51689 0.26988 0.50056 0.19475 0.51556 0.25341 0.51586 0.25492 0.51560 0.25350 0.47189 0.13861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O N N N C 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 0.304376 0.309289 -0.294069 -0.437760 -0.209316 -0.396685 -0.108682 0.021292 -0.397680 -0.390966 -0.165462 0.525724 0.156572 -0.656401 0.270093 -0.410816 -0.348818 -0.333689 0.224252 -0.611758 -0.223516 -0.245772 -0.230210 0.117741 0.259803 0.233207 0.230710 0.266734 0.356486 0.310163 0.276592 0.213229 0.304690 0.231029 0.229217 0.230899 0.389503 0.00000 6.85239562e-01 -3.23291027e-01 1.67470950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7417 -0.8217 0.4257 1.9723 -181.1605 -125.7829 -154.5143 -5.5769 8.0256 -4.1373 -27.3413 28.0364 -0.6951 -5.5769 8.0256 -4.1373 31.5923 -111.2517 -26.6900 -10.5203 -180.4979 35.3257 3.6460 -27.9910 -18.5252 -14.7047 -11108.2072 -4598.2345 -653.5627 -482.0200 269.5116 -246.2323 348.3742 -100.2909 357.2656 -2104.5627 -1881.2029 -952.6821 -16.1569 -15.9194 -115.1362 0 -1802.1324307 5.015E-9 2.125E-5 -20.3275758,20.844364,-0.5167882,-4.1463044,5.9668554,-3.0760109 C01 [X(C16H13N3O3S2)] 0.6852396 -0.323291 0.167471 @ -0.000049843 -0.000023750 0.000020791 0.000012456 0.000058046 -0.000032630 -0.000033025 0.000024937 0.000007274 0.000005422 0.000029739 -0.000017535 -0.000002950 -0.000002058 0.000003706 -0.000045364 -0.000000563 -0.000006157 0.000047484 -0.000013808 -0.000020491 0.000010767 -0.000007234 -0.000000738 0.000034044 0.000020864 -0.000025685 -0.000017316 -0.000023017 0.000020819 0.000014063 0.000037168 -0.000016142 -0.000063543 0.000023384 0.000011209 0.000035578 -0.000038549 -0.000013683 0.000039530 -0.000026516 -0.000004452 0.000008817 0.000033060 0.000005047 -0.000024084 -0.000066371 0.000042303 -0.000012568 -0.000022632 0.000000681 0.000007099 -0.000022768 0.000001018 -0.000020654 0.000039517 -0.000016028 0.000052727 -0.000028598 0.000004996 0.000008183 -0.000001614 0.000004023 0.000006105 0.000016137 0.000000601 -0.000009428 0.000001458 0.000004670 0.000009815 -0.000025283 0.000009329 -0.000003777 -0.000000770 -0.000001798 -0.000003282 -0.000007003 -0.000003057 -0.000000271 0.000006666 0.000003686 0.000004527 -0.000000237 0.000002292 0.000027533 -0.000007141 -0.000001093 -0.000006584 0.000013135 -0.000006279 0.000003267 0.000005365 0.000004368 -0.000004118 0.000010511 0.000001824 -0.000025029 0.000003776 0.000005371 0.000000741 -0.000001650 -0.000001606 -0.000001080 -0.000002846 0.000004731 0.000000922 -0.000001397 0.000005329 -0.000006164 0.000000042 0.000003306 346.3194999999998 AuxInfo=1/0/N:23,21,22,17,18,9,10,14,20,15,12,19,11,13,16,24,6,7,8,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,22.1/rA:37SSO1OO1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s1s7s9;s7;s3s6;s1s12;s13;s2s8s12;s15;s15;s8;s2s19;s17;s18;s21s22;s4s5s19;s9;s9;s10;s10;s6;s14;s17;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000285989 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H13N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.3194999999998 0 1 AuxInfo=1/0/N:23,21,22,17,18,9,10,14,20,15,12,19,11,13,16,24,6,7,8,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,22.1/rA:37SSO1OO1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s1s7s9;s7;s3s6;s1s12;s13;s2s8s12;s15;s15;s8;s2s19;s17;s18;s21s22;s4s5s19;s9;s9;s10;s10;s6;s14;s17;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6760.inp" -scrdir="/scratch/" chk=000285989-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 000285989 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 32 32 16 16 16 14 14 14 12 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 31.9720718 31.9720718 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 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 0 0 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000042 0.095981 0.028392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2143.3521571532 282 652 282 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3194999999998 AuxInfo=1/0/N:23,21,22,17,18,9,10,14,20,15,12,19,11,13,16,24,6,7,8,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,22.1/rA:37SSO1OO1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s1s7s9;s7;s3s6;s1s12;s13;s2s8s12;s15;s15;s8;s2s19;s17;s18;s21s22;s4s5s19;s9;s9;s10;s10;s6;s14;s17;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.425337 0.000000 6.745314 6.652989 0.000000 8.457884 4.539183 11.149892 0.000000 7.325963 5.067724 11.411450 2.331389 0.000000 4.892371 4.511531 2.325518 9.025704 9.161422 0.000000 2.660809 3.101609 5.178558 7.056468 6.656364 2.921213 0.000000 4.774921 2.682592 8.556733 3.683943 2.936477 6.278487 3.723571 0.000000 2.923927 5.447866 3.942349 9.580319 9.093456 2.506147 2.524698 6.189214 0.000000 4.261943 5.251616 2.842604 9.674576 9.541701 1.463888 2.957819 6.610995 1.551072 0.000000 1.850837 4.424248 5.020331 8.255575 7.628284 3.052314 1.322885 4.754854 1.505774 2.549316 0.000000 2.624097 2.871687 6.556482 6.043239 5.360632 4.288353 1.408749 2.478079 3.733676 4.343250 2.277841 0.000000 6.113411 5.423305 1.274804 9.895864 10.211023 1.384812 4.214705 7.395580 3.567898 2.493850 4.317592 5.538872 0.000000 1.782129 4.199244 7.380029 6.712552 5.551168 5.224577 2.365093 3.032561 3.996613 4.985836 2.519935 1.390377 6.490129 0.000000 6.956864 5.213919 2.433497 9.455151 10.027221 2.463360 4.794749 7.396972 4.765831 3.842794 5.205141 5.932663 1.510320 7.027772 0.000000 4.042163 1.859759 7.250100 4.628305 4.237725 4.961908 2.478235 1.320942 4.991489 5.315544 3.628260 1.454010 6.102231 2.520393 6.191408 0.000000 8.323362 6.444670 2.842571 10.533733 11.267427 3.724326 6.209801 8.725390 5.994837 4.983728 6.572196 7.346589 2.499047 8.442039 1.418298 7.550152 0.000000 6.706628 4.218586 3.722709 8.215602 8.858950 2.935209 4.387953 6.383397 5.051610 4.387348 5.080117 5.273612 2.584661 6.450278 1.420212 5.284287 2.447523 0.000000 6.119027 2.632839 9.130594 2.377654 2.446078 6.911351 4.713918 1.400251 7.236973 7.439190 5.885431 3.665775 7.908272 4.408670 7.689102 2.257652 8.917920 6.554669 0.000000 6.537214 1.779737 8.397641 2.774250 3.707848 6.284585 4.606476 2.364835 7.077833 7.001286 5.898410 3.922829 7.151375 4.994072 6.789153 2.500644 7.929535 5.642951 1.393583 0.000000 9.304057 6.814990 4.248652 10.519858 11.459402 4.908262 7.090164 9.139832 7.195774 6.259535 7.605621 8.078054 3.810238 9.232302 2.456100 8.074454 1.410114 2.826581 9.152416 8.087341 0.000000 7.891489 4.767272 4.881771 8.199329 9.103028 4.341178 5.565660 6.940461 6.431887 5.797322 6.361640 6.253648 3.867345 7.455612 2.456606 6.011074 2.823401 1.412209 6.871829 5.864534 2.447050 0.000000 9.117660 6.086646 5.096527 9.422151 10.453193 5.159466 6.820544 8.340905 7.386483 6.604848 7.519364 7.606595 4.348746 8.800224 2.840148 7.401498 2.447770 2.450328 8.222677 7.152292 1.415136 1.414306 0.000000 7.229282 4.076625 10.603410 1.409752 1.248244 8.390406 6.116560 2.493923 8.625320 8.897175 7.224881 4.957801 9.375106 5.457301 9.100488 3.638459 10.293699 7.911045 1.482780 2.547041 10.434874 8.095259 9.416146 0.000000 3.314353 5.929802 3.763830 10.021789 9.520810 2.747382 3.099542 6.651180 1.108193 2.177999 2.144382 4.244193 3.484033 4.446778 4.591740 5.481847 5.742337 4.912736 7.696084 7.541100 6.912268 6.240069 7.129424 9.068056 0.000000 2.989908 6.321679 4.583866 10.328539 9.694042 3.443408 3.333447 6.845285 1.106400 2.181442 2.146273 4.379227 4.435669 4.375265 5.744494 5.717756 6.904500 6.126267 7.967905 7.902720 8.162579 7.516667 8.433201 9.312034 1.777396 0.000000 4.409542 5.092073 3.599037 9.435047 9.336381 2.115827 3.039425 6.457157 2.184678 1.106677 2.800454 4.310946 3.221259 4.985803 4.473159 5.193428 5.601493 4.931966 7.242237 6.795084 6.840847 6.306468 7.144895 8.681579 3.092367 2.526767 0.000000 5.069407 6.285310 2.336720 10.747300 10.642083 2.073427 4.037646 7.709760 2.183117 1.103466 3.489294 5.421165 2.525407 5.985300 4.025769 6.412998 4.930540 4.868357 8.529027 8.050309 6.299110 6.251710 6.865058 9.991413 2.504191 2.486450 1.793524 0.000000 4.622442 3.500886 3.250003 8.006724 8.184762 1.022684 2.269148 5.332576 2.815163 2.119400 2.820757 3.522479 2.113168 4.617753 2.646770 4.023919 4.030849 2.594301 5.907995 5.268887 5.011129 3.950311 4.982330 7.386721 3.141181 3.831686 2.491184 2.979273 0.000000 2.529270 4.732163 8.457297 6.448067 4.961729 6.293218 3.406414 2.916844 5.049304 6.067988 3.593194 2.223868 7.547480 1.087349 8.015250 2.896207 9.426353 7.342301 4.307422 5.167194 10.149657 8.251167 9.626887 5.099493 5.460878 5.351089 6.028661 7.062875 5.645181 0.000000 8.702419 7.274178 2.468581 11.489239 12.164307 4.000007 6.740295 9.534477 6.140815 5.040824 6.936211 7.976673 2.644678 9.007793 2.158765 8.309866 1.094894 3.427485 9.801410 8.833032 2.192400 3.917865 3.450688 11.208624 5.877067 6.932913 5.665203 4.749934 4.534400 10.032933 0.000000 5.765950 3.323625 4.091075 7.413214 7.884847 2.662564 3.411020 5.332654 4.451640 4.008295 4.220896 4.201334 2.845553 5.388232 2.198974 4.218980 3.452027 1.096890 5.604040 4.809069 3.922889 2.161875 3.432764 6.988620 4.402201 5.548564 4.497418 4.699803 2.010104 6.259172 4.343986 0.000000 7.598141 2.523583 8.907494 2.573010 4.156520 6.917787 5.551662 3.403299 7.962971 7.743983 6.864113 4.976298 7.656827 6.078212 7.136981 3.574807 8.149335 5.958617 2.224191 1.087113 8.153047 5.965743 7.144350 2.911063 8.414611 8.816952 7.518206 8.753946 5.917772 6.246571 9.084751 5.271569 0.000000 10.342172 7.865027 4.894284 11.477522 12.494764 5.863033 8.159774 10.219075 8.138298 7.154543 8.633882 9.168523 4.673340 10.316667 3.446703 9.162276 2.174477 3.922127 10.193108 9.095825 1.095550 3.440737 2.180466 11.452379 7.823929 9.065031 7.732506 7.081417 6.043753 11.240029 2.530357 5.018384 9.099570 0.000000 7.985570 4.443954 5.849326 7.389402 8.369815 5.005488 5.683025 6.450134 6.907397 6.425127 6.607109 6.131968 4.755456 7.330449 3.447036 5.684953 3.918948 2.174791 6.244749 5.260421 3.441089 1.095607 2.180086 7.359437 6.742770 8.009661 6.879098 7.005814 4.431737 8.015516 5.013309 2.478449 5.290036 4.347933 0.000000 10.041716 6.719725 6.166584 9.634852 10.813296 6.233787 7.739710 8.921889 8.435417 7.685579 8.497538 8.420596 5.444365 9.621263 3.935934 8.088813 3.441304 3.442799 8.670936 7.576787 2.182489 2.180383 1.095787 9.757716 8.161783 9.493960 8.205794 7.960660 6.000586 10.389684 4.361262 4.332805 7.441861 2.514499 2.512108 0.000000 9.194738 5.523171 12.131658 0.994374 2.400952 9.998723 7.951282 4.439260 10.474887 10.622041 9.116093 6.871188 10.877131 7.424857 10.428244 5.492765 11.497980 9.171771 3.238349 3.765312 11.450046 9.113025 10.319627 1.968190 10.909770 11.196926 10.375803 11.701291 8.979937 7.048140 12.463504 8.370641 3.533574 12.395595 8.265478 10.484134 0.000000 C16H13N3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3194999999998 AuxInfo=1/0/N:23,21,22,17,18,9,10,14,20,15,12,19,11,13,16,24,6,7,8,3,4,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,22.1/rA:37SSO1OO1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s1s7s9;s7;s3s6;s1s12;s13;s2s8s12;s15;s15;s8;s2s19;s17;s18;s21s22;s4s5s19;s9;s9;s10;s10;s6;s14;s17;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2476813 0.1166910 0.0827673 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= 15931 NPrTT= 80741 LenC2= 12716 LenP2D= 38588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.54D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 262 262 262 262 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1801.61726881305 -1800.10333728312 1.513931529926 -1801.22684628550 -1.123509002384 -1801.92175914541 -0.694912859910 -1802.05557638965 -0.133817244236 -1802.10411710199 -0.048540712336 -1802.12764176289 -0.023524660906 -1802.13123544226 -0.003593679371 -1802.13222099034 -0.000985548080 -1802.13232179067 -0.000100800330 -1802.13235766099 -0.000035870311 -1802.13236628604 -0.000008625057 -1802.13244865279 -0.000082366749 -1802.13244431293 0.000004339866 -1802.13244955252 -0.000005239590 -1802.13244950762 0.000000044898 -1802.13244961766 -0.000000110040 -1802.13244963149 -0.000000013834 -1802.13244963224 -0.000000000748 -1802.13244963238 -0.000000000140 -1802.13244963234 0.000000000039 -1802.13244963 21 1.795343306791e+03 -8.524652400741e+03 2.783824487165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738148. IVT= 261040 IEndB= 261040 NGot= 939524096 MDV= 143118401 LenX= 143118401 LenY= 143038436 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807488399. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 7.80D+02 1.71D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 3.40D+02 3.04D+00. 111 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.72D+00 1.86D-01. 111 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 2.67D-03 5.04D-03. 100 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 4.26D-07 6.14D-05. 19 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 7.50D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.63D-14 3.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 566 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.918 -17.266 304.630 -23.141 -9.586 120.705 605.383 -7.202 626.762 -86.666 -57.550 223.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3826.400S 2018-03-28T09:10:52.000+02:00 -88.15347 -88.15311 -18.82114 -18.77828 -18.72610 -14.04506 -14.03783 -14.02094 -10.05422 -10.00357 -10.00229 -9.99812 -9.98466 -9.97892 -9.96755 -9.96550 -9.94614 -9.94053 -9.92238 -9.91797 -9.91523 -9.91470 -9.91178 -9.90818 -7.75483 -7.75400 -5.77628 -5.77533 -5.77192 -5.77116 -5.76701 -5.76635 -1.02677 -0.94815 -0.93956 -0.93099 -0.91768 -0.84319 -0.78308 -0.76922 -0.76200 -0.76045 -0.72866 -0.69770 -0.68283 -0.68052 -0.62556 -0.60986 -0.58010 -0.57669 -0.56378 -0.54945 -0.53362 -0.51967 -0.50905 -0.49282 -0.48882 -0.45753 -0.45389 -0.43508 -0.42634 -0.42450 -0.42353 -0.41464 -0.40826 -0.40606 -0.40432 -0.39290 -0.38333 -0.37977 -0.37421 -0.37269 -0.36325 -0.36082 -0.35153 -0.34719 -0.34684 -0.33577 -0.31715 -0.31425 -0.30385 -0.29150 -0.28959 -0.28475 -0.27055 -0.26920 -0.25683 -0.24502 -0.23421 -0.23016 -0.22785 -0.21354 -0.20061 -0.11460 -0.09978 -0.07592 -0.07077 -0.05329 -0.04371 -0.02317 0.01067 0.01196 0.01475 0.02605 0.03277 0.03995 0.07257 0.08235 0.10213 0.10408 0.10552 0.10901 0.11523 0.12480 0.12756 0.13141 0.13540 0.14046 0.14898 0.15235 0.16534 0.16977 0.17262 0.18227 0.19167 0.20308 0.20562 0.21089 0.21770 0.22190 0.22876 0.23996 0.24205 0.25009 0.25677 0.25942 0.26201 0.26689 0.27124 0.27658 0.28369 0.28583 0.29647 0.30915 0.31103 0.31646 0.31921 0.32128 0.32713 0.32767 0.33866 0.34327 0.35140 0.35666 0.36316 0.36482 0.36926 0.37488 0.37820 0.38163 0.38729 0.39066 0.39929 0.40446 0.40782 0.41060 0.41390 0.41928 0.42751 0.43799 0.44377 0.45085 0.46521 0.47069 0.47483 0.48428 0.48772 0.49646 0.50544 0.51039 0.52259 0.52856 0.53409 0.54469 0.55724 0.56497 0.57459 0.58106 0.58593 0.59351 0.60968 0.61300 0.61666 0.62203 0.63450 0.64519 0.65214 0.65876 0.67475 0.68789 0.70268 0.71815 0.72414 0.74588 0.76085 0.76568 0.77892 0.78103 0.78890 0.80683 0.82628 0.84584 0.85281 0.86093 0.87018 0.89663 0.90587 0.91525 0.93406 0.93783 0.96138 0.96826 0.97813 0.98513 0.99875 1.00231 1.00852 1.03535 1.07196 1.07768 1.09994 1.10406 1.11749 1.13374 1.14772 1.17748 1.19940 1.22055 1.22917 1.23504 1.28576 1.31818 1.34336 1.43652 1.44367 1.45984 1.48235 1.57411 1.69167 1.70129 5.05379 5.06639 5.07751 5.12173 5.17865 5.20920 7.37022 7.43271 22.27316 22.28357 22.38168 22.42791 22.50020 22.51503 22.54976 22.55181 22.57493 22.58855 22.62451 22.63154 22.65918 22.66716 22.67789 22.77323 31.50343 31.51261 31.52078 41.44217 41.52532 41.56854 191.62218 191.69378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O N N N C 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 0.304412 0.309444 -0.294044 -0.437773 -0.209296 -0.396636 -0.108766 0.021413 -0.397701 -0.390973 -0.165396 0.525729 0.156437 -0.656376 0.270130 -0.411087 -0.348835 -0.333661 0.224253 -0.611727 -0.223499 -0.245818 -0.230254 0.117692 0.259817 0.233198 0.230677 0.266777 0.356473 0.310170 0.276625 0.213224 0.304669 0.231015 0.229238 0.230933 0.389516 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 22 23 24 S S O O O N N N C C C C C C C C C C C C C C C C 0.304412 0.309444 -0.294044 -0.048257 -0.209296 -0.040163 -0.108766 0.021413 0.095314 0.106481 -0.165396 0.525729 0.156437 -0.346205 0.270130 -0.411087 -0.072210 -0.120438 0.224253 -0.307058 0.007515 -0.016581 0.000679 0.117692 0.00000 6.76022170e-01 -3.68365564e-01 9.71309977e-02 3.10917703e+02 -1.72656008e+01 3.04629915e+02 -2.31412413e+01 -9.58568552e+00 1.20705064e+02 -3.3315 -2.4859 -0.0013 -0.0012 0.0002 3.8924 13.0714 18.0492 23.7094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0601 17.9668 23.6957 34.8225 44.5319 50.5889 57.8949 81.0569 92.6817 109.2778 148.9335 170.0708 173.6365 211.8381 227.0335 255.8911 265.5206 281.4292 310.8230 338.2060 357.6452 398.9536 401.6890 415.3672 463.2921 477.6869 483.5253 499.5562 518.4385 556.6204 572.6756 587.8566 614.2713 622.3577 632.6128 653.1752 663.4937 679.2034 688.2606 692.8535 704.1150 732.6925 737.5840 793.3091 798.9763 803.5785 806.2264 827.4574 844.2195 856.4403 866.1368 904.2989 937.9232 966.7140 986.2280 987.6202 989.8821 1007.6039 1010.9091 1021.0179 1035.1908 1059.6397 1075.2131 1087.7451 1111.0557 1154.5337 1164.2128 1172.3416 1189.8199 1201.8560 1241.4857 1250.4932 1282.7187 1295.9751 1320.8245 1332.7297 1347.2713 1360.7926 1385.1334 1432.5364 1438.7254 1456.4545 1464.4409 1467.5266 1471.2456 1506.0854 1519.7398 1568.9376 1580.4118 1605.7342 1611.4502 1670.1568 2988.3400 2998.8855 3046.9235 3079.6000 3120.5313 3130.9623 3144.0601 3157.4620 3168.8630 3252.3274 3257.3404 3525.4044 3536.5955 7.4062 7.0953 5.1907 7.0255 8.3940 10.7457 6.2023 4.6413 10.3263 7.5407 4.9013 6.1066 7.0491 4.1858 6.1557 5.1333 10.6768 6.7451 3.3296 6.9002 4.7607 7.2783 3.3213 4.0481 3.1442 4.6785 4.7143 6.5866 3.6338 7.9249 2.1295 6.1994 6.3879 3.0544 4.4336 2.5976 2.5983 3.6001 3.2777 3.4785 1.5559 6.8492 4.2654 2.5777 3.7044 1.4594 4.2415 1.4966 5.0172 1.2701 2.8699 8.9714 1.4389 2.9378 1.4051 3.7369 5.1121 1.3401 3.4560 2.7538 2.0813 2.8465 2.5229 1.7928 1.3478 2.4256 1.9202 1.0651 1.1158 1.2123 1.5501 1.7154 1.9408 4.1729 1.3563 1.5219 7.2757 1.3601 8.9606 2.2127 1.1646 8.4057 1.2163 7.4608 1.8294 2.0779 6.0556 6.7861 10.4894 6.5740 6.0077 9.3376 1.0628 1.0633 1.0980 1.0995 1.0862 1.0875 1.0923 1.0957 1.1004 1.0963 1.0959 1.0777 1.0644 0.0007 0.0013 0.0017 0.0050 0.0098 0.0162 0.0122 0.0180 0.0523 0.0531 0.0641 0.1041 0.1252 0.1107 0.1869 0.1980 0.4435 0.3148 0.1895 0.4650 0.3588 0.6825 0.3157 0.4115 0.3976 0.6290 0.6494 0.9685 0.5755 1.4466 0.4115 1.2622 1.4201 0.6970 1.0454 0.6529 0.6739 0.9785 0.9148 0.9838 0.4545 2.1664 1.3672 0.9558 1.3933 0.5552 1.6244 0.6037 2.1068 0.5489 1.2685 4.3225 0.7458 1.6176 0.8052 2.1476 2.9513 0.8016 2.0809 1.6914 1.3141 1.8831 1.7185 1.2498 0.9803 1.9049 1.5334 0.8624 0.9307 1.0317 1.4077 1.5804 1.8814 4.1294 1.3942 1.5927 7.7809 1.4839 10.1291 2.6754 1.4204 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