Gaussian 09 GINC-KIMIK2025 CBGUSER 000281811 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.1346999999999 0 1 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,9,5,7,6,8,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s9s17;s10;s11;s12;s12;s13;s14;s14;s2;s16;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10009.inp" -scrdir="/scratch/" chk=000281811.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 000281811 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 10 13 11 26 14 28 10 15 16 16 17 8 15 8 18 18 29 30 12 19 12 13 20 21 22 14 23 24 25 17 27 18 1.4332 1.4581 1.4363 0.9781 1.4308 0.984 1.4826 1.3955 1.4382 1.3363 1.4062 1.2949 1.3921 1.3037 1.4059 1.3623 1.009 1.009 1.5375 1.1194 1.5393 1.5485 1.11 1.1058 1.1063 1.5327 1.1144 1.1079 1.107 1.4398 1.0911 1.4252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 14 10 10 15 16 8 8 6 18 18 29 1 1 1 4 4 12 2 2 2 12 12 13 10 10 10 11 11 21 1 1 1 11 11 14 3 3 3 13 13 24 4 4 6 4 4 5 5 5 15 7 7 9 1 2 3 4 4 4 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 26 28 15 16 16 17 15 18 7 29 30 30 4 12 19 12 19 19 12 13 20 13 20 20 11 21 22 21 22 22 11 14 23 14 23 23 13 24 25 24 25 25 6 17 17 5 27 27 15 18 18 9 17 17 110.8321 111.1181 109.5574 125.5591 128.3317 105.8893 105.8298 116.2804 121.3378 126.8545 120.3837 120.7675 118.8135 107.9556 106.6896 104.7874 111.5689 109.1311 116.173 110.4442 104.1991 109.8126 105.6725 113.1458 113.1462 105.1628 110.4019 112.6945 111.3253 111.5629 105.8106 106.6592 105.8477 106.5022 113.9147 111.3864 111.9438 111.1755 103.332 109.9073 111.4956 110.7146 109.9877 131.6466 106.0791 122.2556 112.3024 120.8257 126.8675 109.8909 133.7957 116.3132 119.1088 116.9553 123.9347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 26 26 26 28 28 28 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 15 8 8 18 8 8 29 29 30 30 1 1 1 4 4 4 19 19 19 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 1 1 1 11 11 11 23 23 23 4 4 6 6 5 5 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 8 15 15 8 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 4 12 19 11 14 23 12 13 20 13 24 25 1 12 19 1 12 19 6 17 6 17 5 27 5 27 4 27 15 18 7 4 17 6 9 17 7 17 7 17 11 21 22 11 21 22 11 21 22 10 21 22 10 21 22 10 21 22 1 14 23 1 14 23 1 14 23 3 24 25 3 24 25 3 24 25 5 18 5 18 7 9 7 9 97.1705 -22.8689 -146.6071 14.936 136.5908 -104.118 83.3802 -163.5592 -42.0837 70.8882 -169.3993 -52.0489 105.875 -137.2065 -7.4783 -67.9616 48.957 178.6852 5.7407 -175.8474 -179.2829 -0.871 175.7176 -5.0056 0.928 -179.7952 -0.553 -179.7767 -0.0241 179.8134 -0.0296 178.7145 0.519 -0.2657 -179.5444 0.0649 -178.9736 1.4461 -1.1611 179.2586 21.1743 -99.0105 142.9143 -96.5093 143.306 25.2307 137.5498 17.3651 -100.7102 100.0497 -140.3781 -22.4237 -12.0661 107.5061 -134.5395 -136.3944 -16.8222 101.1322 -117.325 126.283 -1.5009 -0.8885 -117.2805 114.9356 123.4396 7.0476 -120.7363 -79.4438 165.8267 43.028 37.4201 -77.3095 159.8919 164.9169 50.1873 -72.6113 0.5878 -179.2814 179.1846 -0.6846 -179.454 0.1347 0.3756 179.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7779 LenP2D= 25930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.59D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00339 0.00589 0.00702 0.01003 0.01109 0.01273 0.01658 0.01711 0.01756 0.01909 0.01920 0.02190 0.02191 0.02371 0.03123 0.03503 0.03692 0.04296 0.04790 0.04958 0.05050 0.05301 0.05331 0.05872 0.05951 0.06328 0.07088 0.07202 0.08121 0.08432 0.08912 0.11470 0.12427 0.13905 0.15468 0.15940 0.16015 0.16272 0.16315 0.16812 0.17189 0.18591 0.21597 0.21943 0.23191 0.23959 0.24783 0.24965 0.25071 0.25537 0.25940 0.27145 0.28594 0.29484 0.30687 0.31814 0.32330 0.32668 0.32857 0.32920 0.32986 0.33688 0.33927 0.34701 0.35399 0.35825 0.37670 0.38726 0.40601 0.40715 0.41082 0.42759 0.43330 0.45023 0.45644 0.46136 0.46339 0.50409 0.51071 0.52234 0.52804 0.56379 0.64127 RFO step: Lambda=-1.37054700D-07. 1 2 3 0.00234638 0.00000351 0.00000000 0.00000159 0.00000018 0.00000018 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 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 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 2.77711 2.82391 2.79345 1.87033 2.77040 1.87574 2.79058 2.65078 2.66073 2.54856 2.65994 2.61480 2.58468 2.60415 2.63474 2.57997 1.92331 1.92517 2.92120 2.08213 2.93415 2.93141 2.08879 2.08445 2.08315 2.89439 2.09267 2.08385 2.09451 2.67787 2.05946 2.68028 1.90553 1.91348 1.86400 2.15846 2.26811 1.85334 1.81609 2.00876 2.12931 2.12940 2.09999 2.07161 2.11154 1.95204 1.82309 1.85493 2.00152 1.83449 1.99522 1.98074 1.85232 1.92218 1.83192 1.93203 1.94159 1.83751 1.88503 1.96701 1.90601 1.96955 1.89610 1.86275 1.85518 1.91372 1.99944 1.89611 1.93392 1.93627 1.84974 1.94090 1.92135 1.91169 1.90287 2.22840 1.84058 2.21406 1.97395 2.11549 2.19372 1.94078 2.32968 2.01273 2.04891 2.07207 2.16220 1.65977 -0.51495 -2.63061 0.29837 2.43962 -1.75229 1.34497 -2.93541 -0.83202 1.08496 -3.11293 -1.04732 1.79287 -2.41868 -0.21252 -1.24925 0.82239 3.02855 0.08805 -3.07076 -3.13289 -0.00852 3.06365 -0.08557 0.00822 -3.14100 -0.00406 -3.13763 -0.00166 3.13886 0.00149 3.12736 0.00650 -0.00576 -3.13856 0.00229 -3.13494 0.00744 -0.00347 3.13891 0.52634 -1.50830 2.68021 -1.61646 2.63208 0.53742 2.54624 0.51160 -1.58307 1.67000 -2.59293 -0.48226 -0.34493 1.67533 -2.49718 -2.44152 -0.42126 1.68941 -2.05973 2.17529 0.00251 0.04245 -2.00572 2.10469 2.13268 0.08451 -2.08826 -1.07184 -3.11370 1.07736 0.98063 -1.06123 3.12984 3.13325 1.09139 -1.00074 0.00655 -3.13418 3.13111 -0.00962 -3.13576 0.00503 0.00472 -3.13766 -0.00007 -0.00004 -0.00005 -0.00006 0.00003 -0.00003 -0.00001 0.00006 -0.00002 0.00000 -0.00005 0.00001 -0.00005 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00006 -0.00002 0.00005 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00005 0.00000 0.00005 0.00005 -0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00005 0.00002 -0.00003 0.00005 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00007 0.00003 0.00006 -0.00009 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00007 -0.00003 -0.00004 -0.00006 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0.00003 0.00008 0.00005 -0.00001 -0.00004 -0.00016 -0.00014 -0.00008 -0.00007 0.00006 -0.00004 -0.00005 0.00004 0.00003 -0.00004 -0.00003 0.00014 -0.00008 -0.00009 0.00004 0.00003 -0.00002 0.00000 0.00005 0.00003 0.00010 -0.00003 -0.00002 0.00005 -0.00006 0.00003 -0.00002 0.00000 -0.00003 0.00011 0.00001 -0.00007 -0.00020 -0.00008 0.00027 0.00006 0.00001 -0.00009 -0.00006 0.00002 0.00006 -0.00005 0.00008 -0.00008 0.00000 -0.00005 -0.00024 -0.00007 -0.00014 0.00033 0.00016 0.00009 -0.00003 0.00002 -0.00006 0.00000 -0.00003 0.00018 -0.00032 0.00018 -0.00015 0.00006 0.00002 -0.00004 -0.00010 0.00003 -0.00012 -0.00008 0.00030 -0.00018 0.00009 -0.00005 0.00021 0.00000 -0.00006 0.00002 0.00000 -0.00002 0.00012 -0.00002 -0.00010 0.00002 -0.00004 0.00002 -0.00005 -0.00003 0.00007 -0.00193 -0.00158 -0.00161 0.00271 0.00249 0.00281 0.00057 0.00053 0.00049 -0.00031 -0.00011 -0.00015 -0.00143 -0.00188 -0.00151 -0.00119 -0.00164 -0.00127 0.00035 0.00025 0.00016 0.00006 -0.00010 0.00018 0.00010 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0.00016 -0.00009 0.00006 0.00007 -0.00007 -0.00015 -0.00001 -0.00014 -0.00003 0.00038 -0.00024 0.00001 -0.00005 0.00030 0.00005 -0.00007 0.00003 -0.00001 -0.00002 0.00009 0.00007 -0.00015 0.00001 -0.00004 0.00003 -0.00009 -0.00002 0.00011 -0.00232 -0.00191 -0.00199 0.00304 0.00275 0.00312 0.00061 0.00058 0.00055 0.00020 0.00044 0.00034 -0.00188 -0.00236 -0.00194 -0.00169 -0.00217 -0.00175 0.00040 0.00053 0.00025 0.00037 -0.00033 0.00014 -0.00017 0.00029 -0.00011 -0.00060 0.00036 0.00009 0.00005 0.00022 0.00007 -0.00011 0.00028 0.00005 -0.00014 0.00010 -0.00013 0.00012 0.00004 0.00025 0.00029 0.00033 0.00054 0.00058 -0.00014 0.00007 0.00011 0.00171 0.00134 0.00140 0.00172 0.00134 0.00141 0.00173 0.00136 0.00142 -0.00287 -0.00256 -0.00294 -0.00284 -0.00252 -0.00290 -0.00282 -0.00250 -0.00288 0.00051 0.00045 0.00032 0.00023 0.00018 0.00004 0.00039 0.00034 0.00020 -0.00046 -0.00025 -0.00034 -0.00012 0.00033 0.00009 0.00006 -0.00019 2.77690 2.82371 2.79336 1.87026 2.77045 1.87566 2.79052 2.65082 2.66080 2.54853 2.65997 2.61499 2.58459 2.60410 2.63479 2.58001 1.92326 1.92515 2.92128 2.08217 2.93428 2.93139 2.08878 2.08445 2.08312 2.89438 2.09271 2.08387 2.09447 2.67802 2.05948 2.68022 1.90530 1.91347 1.86430 2.15857 2.26803 1.85329 1.81605 2.00876 2.12935 2.12936 2.10011 2.07149 2.11155 1.95206 1.82282 1.85481 2.00132 1.83481 1.99546 1.98079 1.85232 1.92214 1.83187 1.93207 1.94158 1.83761 1.88470 1.96717 1.90592 1.96962 1.89617 1.86267 1.85503 1.91372 1.99929 1.89608 1.93430 1.93604 1.84976 1.94085 1.92165 1.91174 1.90281 2.22843 1.84057 2.21405 1.97404 2.11556 2.19357 1.94079 2.32964 2.01276 2.04882 2.07205 2.16232 1.65745 -0.51685 -2.63260 0.30141 2.44237 -1.74917 1.34558 -2.93483 -0.83147 1.08516 -3.11250 -1.04698 1.79099 -2.42104 -0.21446 -1.25094 0.82022 3.02680 0.08846 -3.07023 -3.13265 -0.00814 3.06331 -0.08544 0.00805 -3.14070 -0.00417 -3.13823 -0.00131 3.13894 0.00154 3.12758 0.00657 -0.00587 -3.13828 0.00234 -3.13508 0.00754 -0.00360 3.13902 0.52638 -1.50805 2.68051 -1.61613 2.63263 0.53800 2.54610 0.51167 -1.58296 1.67171 -2.59159 -0.48086 -0.34321 1.67667 -2.49578 -2.43979 -0.41991 1.69083 -2.06261 2.17273 -0.00042 0.03961 -2.00824 2.10179 2.12985 0.08201 -2.09115 -1.07134 -3.11325 1.07768 0.98087 -1.06105 3.12988 3.13364 1.09172 -1.00053 0.00609 -3.13443 3.13077 -0.00974 -3.13543 0.00512 0.00478 -3.13785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000019 0.009964 0.002348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.349948e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 10 13 11 26 14 28 10 15 16 16 17 8 15 8 18 18 29 30 12 19 12 13 20 21 22 14 23 24 25 17 27 18 1.4696 1.4944 1.4782 0.9897 1.466 0.9926 1.4767 1.4027 1.408 1.3486 1.4076 1.3837 1.3678 1.3781 1.3942 1.3653 1.0178 1.0188 1.5458 1.1018 1.5527 1.5512 1.1053 1.103 1.1024 1.5316 1.1074 1.1027 1.1084 1.4171 1.0898 1.4183 -DE/DX = -0.0001|-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|-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 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 10 11 14 10 10 15 16 8 8 6 18 18 29 1 1 1 4 4 12 2 2 2 12 12 13 10 10 10 11 11 21 1 1 1 11 11 14 3 3 3 13 13 24 4 4 6 4 4 5 5 5 15 7 7 9 1 2 3 4 4 4 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 26 28 15 16 16 17 15 18 7 29 30 30 4 12 19 12 19 19 12 13 20 13 20 20 11 21 22 21 22 22 11 14 23 14 23 23 13 24 25 24 25 25 6 17 17 5 27 27 15 18 18 9 17 17 109.1788 109.6342 106.7994 123.6704 129.9529 106.1885 104.0543 115.0932 122.0003 122.0059 120.3207 118.6945 120.9822 111.8436 104.4555 106.2794 114.6789 105.1085 114.3176 113.4878 106.13 110.1327 104.9611 110.6969 111.2449 105.2814 108.0043 112.7012 109.2065 112.8469 108.6388 106.7275 106.2941 109.6481 114.5593 108.639 110.8053 110.9404 105.9826 111.2053 110.0854 109.532 109.0266 127.6778 105.4576 126.8565 113.0989 121.2087 125.6908 111.1983 133.4806 115.3211 117.394 118.7207 123.8852 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 26 26 26 28 28 28 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 15 8 8 18 8 8 29 29 30 30 1 1 1 4 4 4 19 19 19 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 1 1 1 11 11 11 23 23 23 4 4 6 6 5 5 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 8 15 15 8 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 4 12 19 11 14 23 12 13 20 13 24 25 1 12 19 1 12 19 6 17 6 17 5 27 5 27 4 27 15 18 7 4 17 6 9 17 7 17 7 17 11 21 22 11 21 22 11 21 22 10 21 22 10 21 22 10 21 22 1 14 23 1 14 23 1 14 23 3 24 25 3 24 25 3 24 25 5 18 5 18 7 9 7 95.0977 -29.5043 -150.7226 17.0954 139.7798 -100.3988 77.0609 -168.1867 -47.6711 62.1636 -178.358 -60.0071 102.724 -138.5799 -12.1763 -71.5768 47.1193 173.5229 5.045 -175.9415 -179.5015 -0.488 175.534 -4.9029 0.4709 -179.966 -0.2328 -179.7728 -0.0953 179.8432 0.0853 179.1843 0.3727 -0.3298 -179.8263 0.1311 -179.619 0.426 -0.1989 179.8461 30.1568 -86.4194 153.565 -92.6165 150.8073 30.7916 145.8888 29.3126 -90.703 95.6837 -148.5639 -27.6315 -19.7628 95.9895 -143.0781 -139.8889 -24.1365 96.7959 -118.014 124.6348 0.1439 2.432 -114.9192 120.5899 122.1934 4.8422 -119.6487 -61.4121 -178.4021 61.7281 56.1862 -60.8038 179.3264 179.5218 62.5318 -57.3379 0.3753 -179.5754 179.3995 -0.5512 -179.666 0.2884 0.2706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.1346999999999 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,9,5,7,6,8,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s9s17;s10;s11;s12;s12;s13;s14;s14;s2;s16;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.324636 0.000000 3.008837 4.077276 0.000000 2.358439 3.514062 5.114748 0.000000 4.269451 4.306409 7.000616 2.304878 0.000000 4.014109 6.025218 6.746147 2.543121 3.650955 0.000000 5.925856 7.463005 8.844124 4.079387 3.789435 2.324075 0.000000 5.227574 7.141276 8.014692 3.636590 4.114678 1.294888 1.303677 0.000000 6.768861 7.449392 9.728038 4.726297 3.160952 4.174232 2.386569 3.584810 0.000000 1.433168 3.267965 3.804804 1.482622 3.735742 3.189134 5.202618 4.462064 6.159140 0.000000 2.412206 1.436313 2.819862 3.278572 4.786913 5.562721 7.354567 6.793833 7.787634 2.443667 0.000000 2.384013 2.444800 3.533771 2.497616 4.384326 4.450482 6.365321 5.693061 7.094492 1.537503 1.539320 0.000000 1.458125 2.356299 2.445511 3.182543 4.695843 5.300380 7.068736 6.501761 7.561165 2.380431 1.548544 2.460764 0.000000 2.386570 3.545726 1.430808 4.569985 6.171304 6.391858 8.283633 7.604456 8.931279 3.540071 2.582874 3.570554 1.532653 0.000000 3.388237 4.878984 6.268065 1.395537 2.329835 1.392097 2.700980 2.282746 3.719528 2.559723 4.657793 3.727180 4.449214 5.737074 0.000000 3.147914 3.081479 5.720268 1.438163 1.336252 3.638790 4.524180 4.475674 4.402024 2.628951 3.452629 3.137076 3.442154 4.952272 2.261591 0.000000 4.388629 5.239869 7.306396 2.265752 1.406182 2.480015 2.413345 2.734463 2.460581 3.708714 5.393769 4.670852 5.203578 6.595039 1.439822 2.188157 0.000000 5.629631 6.659928 8.593277 3.591402 2.604310 2.816349 1.405917 2.362765 1.362250 4.954745 6.796941 5.987994 6.556714 7.892368 2.433806 3.599600 1.425173 0.000000 2.031260 4.339212 4.129777 2.130521 4.416549 2.762915 5.017212 4.050039 6.384792 1.119418 3.367970 2.266124 3.240038 4.102682 2.666023 3.506053 4.041533 5.079000 0.000000 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AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,9,5,7,6,8,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s9s17;s10;s11;s12;s12;s13;s14;s14;s2;s16;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.419852 0.000000 2.859634 4.334317 0.000000 2.440338 3.540576 5.092934 0.000000 4.389976 4.355140 7.060299 2.300268 0.000000 3.906701 5.985149 6.451796 2.486719 3.651731 0.000000 5.937262 7.505792 8.680476 4.080432 3.792154 2.415552 0.000000 5.212323 7.210529 7.790483 3.673142 4.189718 1.383693 1.378058 0.000000 6.813286 7.487509 9.653947 4.700541 3.150086 4.212329 2.357858 3.639441 0.000000 1.469581 3.310716 3.761176 1.476709 3.734400 3.062629 5.170500 4.431794 6.114908 0.000000 2.444138 1.478228 3.001189 3.292519 4.832157 5.473637 7.366804 6.810287 7.803652 2.462850 0.000000 2.383998 2.534864 3.529789 2.544901 4.466496 4.373416 6.402962 5.719241 7.141603 1.545835 1.552687 0.000000 1.494351 2.421903 2.469859 3.242606 4.809568 5.218922 7.100126 6.521904 7.620137 2.415708 1.551237 2.461868 0.000000 2.421435 3.599734 1.466031 4.647284 6.294619 6.322572 8.326475 7.625452 9.001060 3.605142 2.593707 3.557116 1.531643 0.000000 3.430994 4.918397 6.172444 1.402732 2.330639 1.367754 2.695038 2.321765 3.686239 2.538737 4.673651 3.768851 4.495355 5.800008 0.000000 3.265924 3.122805 5.792900 1.407998 1.348642 3.584864 4.517413 4.517092 4.391600 2.614093 3.485349 3.198936 3.550787 5.066452 2.247530 0.000000 4.444459 5.271272 7.247481 2.243953 1.407579 2.490775 2.419953 2.807090 2.456596 3.671508 5.405107 4.714190 5.261835 6.665783 1.417070 2.173038 0.000000 5.652914 6.686855 8.479131 3.561805 2.596248 2.850289 1.394243 2.424725 1.365263 4.900664 6.797026 6.016779 6.593730 7.940769 2.395624 3.579585 1.418345 0.000000 2.069168 4.370695 4.082170 2.059816 4.330155 2.545328 4.892167 3.915210 6.238266 1.101814 3.397644 2.237488 3.296187 4.225500 2.554662 3.420023 3.910636 4.925040 0.000000 3.217728 2.128786 2.703686 4.338964 5.919518 6.394280 8.388573 7.756029 8.891257 3.343250 1.105341 2.201305 2.206975 2.615636 5.695686 4.575220 6.485157 7.868547 4.119603 0.000000 2.831589 3.406835 3.211066 3.409600 5.478481 4.790375 6.996461 6.142760 7.983591 2.158790 2.180457 1.103042 3.003460 3.691476 4.466698 4.249728 5.567777 6.788185 2.397842 2.346701 0.000000 3.334334 2.652135 4.585809 2.680888 4.237268 4.508068 6.307392 5.753948 6.874326 2.218124 2.226020 1.102356 3.373748 4.571148 3.803653 3.090216 4.561822 5.835092 2.819207 2.823664 1.791403 0.000000 2.138284 2.345331 3.431949 3.366784 4.417279 5.489184 7.073288 6.691533 7.281603 3.009473 2.175020 3.204827 1.107394 2.185672 4.578609 3.276927 5.069482 6.399164 3.983395 2.923722 3.948101 3.916775 0.000000 3.395108 3.595976 2.062889 5.412983 6.867485 7.287717 9.227303 8.596565 9.724169 4.452588 2.857647 4.124363 2.173015 1.102724 6.654129 5.622765 7.410554 8.734731 5.172129 2.596707 4.276829 5.028928 2.542069 0.000000 2.668027 4.418795 2.133829 4.985644 6.528085 6.425805 8.329355 7.643206 9.032953 4.073231 3.537824 4.378460 2.170152 1.108369 5.978811 5.422504 6.812204 7.995722 4.593650 3.703554 4.552110 5.409928 2.503026 1.800387 0.000000 4.250723 0.989738 4.890347 4.165179 4.874725 6.562300 8.051303 7.772574 7.974060 3.937467 2.036653 2.864517 3.291575 4.339074 5.508559 3.715967 5.822003 7.215993 4.927774 2.333383 3.612007 2.684859 3.319008 4.217619 5.249942 0.000000 3.368883 2.198075 5.518882 2.181823 2.172904 4.577503 5.604645 5.583798 5.320790 2.929126 2.921143 3.065460 3.172012 4.680740 3.283638 1.089820 3.236758 4.623030 3.924134 3.959535 4.167703 2.955068 2.770285 5.045657 5.151706 2.793453 0.000000 2.466773 4.684764 0.992598 4.706276 6.805832 5.738393 8.021669 7.047958 9.184014 3.327390 3.282725 3.409329 2.640312 1.993905 5.629363 5.604254 6.806262 7.952774 3.421307 3.229475 3.025792 4.497021 3.647123 2.875759 2.372334 5.293233 5.519378 0.000000 6.958739 7.213996 9.766233 4.839858 2.894139 4.849679 3.291297 4.486058 1.017774 6.306706 7.716115 7.209837 7.582353 9.002679 4.072057 4.232389 2.686535 2.074316 6.596436 8.805140 8.136884 6.892902 7.128095 9.631966 9.065645 7.666795 5.022137 9.390909 0.000000 7.651840 8.487663 10.498153 5.584697 4.162721 4.740327 2.519542 3.896169 1.018758 6.953616 8.754675 8.028932 8.538696 9.886030 4.453489 5.380777 3.359524 2.058503 6.969837 9.837891 8.820641 7.764665 8.225362 10.646176 9.873961 8.972200 6.329934 9.975827 1.772352 0.000000 1.0002148 0.2236406 0.1991165 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7773 LenP2D= 25887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.58D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -902.902694947446 -902.977206781096 -0.074511833650 -903.071715644247 -0.094508863151 -902.518304003482 0.553411640764 -903.061370240084 -0.543066236602 -903.126831089908 -0.065460849824 -903.127559458755 -0.000728368846 -903.127689430764 -0.000129972010 -903.127693482344 -0.000004051580 -903.127651666943 0.000041815401 -903.127651339845 0.000000327098 -903.127652204889 -0.000000865044 -903.127652257620 -0.000000052732 -903.127652273015 -0.000000015395 -903.127652274484 -0.000000001469 -903.127652274552 -0.000000000067 -903.127652274580 -0.000000000028 -903.127652274625 -0.000000000045 -903.127652275 18 8.998166440010e+02 -4.816601885648e+03 1.661019669369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47561068e+00 -2.07187069e+00 -4.27588036e-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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005665772 0.020933213 0.005613216 -0.005863991 -0.025552949 0.010101915 0.012656678 0.010940267 -0.018912817 -0.013971342 -0.002646834 -0.001859405 -0.006578916 -0.007354421 0.004357981 0.078854306 -0.018475375 -0.008558902 -0.041723166 -0.047658140 0.022668675 -0.029609200 0.062718201 -0.014086994 0.003991456 0.002526793 -0.000974577 -0.014675945 0.005175419 -0.002019177 0.005793547 0.000742298 0.002706586 0.004566031 0.008439454 -0.016391418 0.007534229 -0.000494197 0.011840967 0.004133773 -0.012257459 0.012558929 -0.020835602 -0.007458478 0.005000524 0.002995242 0.015788281 -0.006230688 0.012702034 0.006389140 -0.004057839 0.009754231 0.001530163 -0.002716947 -0.005301027 -0.013749758 -0.001180420 -0.003283857 0.005733935 0.002416979 0.000511070 0.002165392 0.003539316 0.000266181 0.001329911 0.003443733 0.007124265 -0.002208093 -0.005636721 -0.005916084 -0.000335958 0.002845797 -0.003315049 -0.004282077 0.003717430 0.001731784 -0.005925598 -0.006739139 -0.001356821 0.000127495 -0.000620930 -0.002682743 0.004886930 -0.001459917 0.004038230 -0.007644611 0.001489718 -0.007205084 0.006617058 -0.000855875 0.078854306 0.015460620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.151218170301 -903.151241846448 -0.000023676148 -903.151239401960 0.000002444488 -903.151242837985 -0.000003436024 -903.151242907780 -0.000000069796 -903.151242928756 -0.000000020976 -903.151242931779 -0.000000003023 -903.151242932071 -0.000000000292 -903.151242932093 -0.000000000022 -903.151242932098 -0.000000000005 -903.151242932 10 8.992640645078e+02 -4.799339938856e+03 1.652697684674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796972 -18.796360 -18.773102 -14.080114 -14.064630 -14.037126 -14.033565 -14.026766 -14.019852 -10.018917 -10.005260 -9.987839 -9.986091 -9.980776 -9.973948 -9.961929 -9.955889 -9.936340 -0.990338 -0.974205 -0.959778 -0.948989 -0.937202 -0.882802 -0.839831 -0.806911 -0.742510 -0.736076 -0.721009 -0.644689 -0.634691 -0.619518 -0.602035 -0.557177 -0.553224 -0.528643 -0.510279 -0.498309 -0.485444 -0.474458 -0.468788 -0.452033 -0.446074 -0.434119 -0.426113 -0.414683 -0.403598 -0.389847 -0.388214 -0.368362 -0.364670 -0.352154 -0.337442 -0.321719 -0.310971 -0.303472 -0.292807 -0.273127 -0.262511 -0.259850 -0.252980 -0.246428 -0.234372 -0.214043 -0.212604 -0.201665 -0.091611 -0.058433 -0.032802 0.004449 0.015860 0.048473 0.062505 0.064024 0.070530 0.074051 0.082243 0.090906 0.095151 0.100410 0.110103 0.115252 0.116997 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0.81749 0.91464 0.01850 0.08589 0.11131 1.17440 0.81419 0.74207 0.63849 0.90124 0.85375 0.83762 0.14079 0.16346 0.11923 1.17427 0.81406 0.77176 0.24849 0.84996 0.90683 0.84447 -0.00049 0.04330 0.20554 1.17446 0.81412 0.78650 0.45852 0.93264 0.83715 0.78617 0.10230 0.13046 0.19080 1.17420 0.81401 0.75494 0.36620 0.92290 0.85838 0.86214 -0.02215 0.13471 0.22741 1.17442 0.81404 0.77995 0.25608 0.89964 0.86622 0.78434 0.10973 -0.02215 0.15252 0.51138 0.19736 0.51504 0.22000 0.50951 0.23749 0.50841 0.23711 0.51085 0.23761 0.51329 0.26620 0.51248 0.26233 0.48624 0.16028 0.50141 0.16332 0.48226 0.16073 0.48615 0.16728 0.48476 0.17508 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 O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.260099 -0.469224 -0.436623 -0.163902 -0.075086 -0.106515 -0.133446 -0.103434 -0.613674 -0.081704 -0.136013 -0.504982 -0.044675 -0.385228 0.141805 -0.213108 -0.092727 0.185216 0.291260 0.264953 0.252996 0.254480 0.251538 0.220509 0.225187 0.353484 0.335269 0.357012 0.346572 0.340158 0.00000 1.19347484e+00 -2.25910991e+00 -3.58295478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0335 -5.7421 -0.9107 6.5577 -101.6341 -114.5379 -98.3439 9.6128 -10.0244 5.4130 3.2045 -9.6992 6.4947 9.6128 -10.0244 5.4130 -150.0946 -46.3029 17.9408 34.2537 -125.0819 49.5479 8.9154 -13.3186 -0.7662 12.9999 -5335.7344 -1067.5861 -410.8331 189.1028 -64.9932 157.2636 82.7791 73.9743 37.8073 -1137.5423 -887.6518 -224.5115 27.5563 -55.0741 18.6726 0 -903.1512429 4.749E-9 4.248E-5 2.3825017,-7.2111523,4.8286506,7.1469168,-7.4529074,4.0244294 C01 [X(C9H12N6O3)] 1.1934748 -2.2591099 -0.3582955 @ 0.000022310 -0.000036359 -0.000074544 0.000003009 0.000020926 -0.000065849 -0.000072018 0.000039123 -0.000005897 0.000123245 -0.000097438 0.000032050 -0.000025435 0.000013839 -0.000026611 -0.000010675 -0.000063814 0.000016197 0.000049493 0.000000156 -0.000007466 -0.000036534 -0.000008738 0.000012242 -0.000011821 -0.000030081 0.000005079 -0.000009359 0.000084474 0.000042850 0.000070612 -0.000051237 0.000004293 -0.000114399 -0.000114885 0.000065639 -0.000087741 0.000004532 0.000021419 0.000049441 -0.000052620 0.000014538 -0.000013951 0.000118900 -0.000039590 -0.000055915 0.000030385 -0.000041649 0.000003210 -0.000059327 0.000051892 0.000008809 0.000046557 0.000002244 0.000010078 0.000014944 -0.000004435 -0.000017537 0.000008882 -0.000014560 0.000037825 0.000049606 0.000008141 0.000032793 0.000032219 -0.000001536 -0.000028967 0.000007294 -0.000035411 0.000010926 0.000012449 0.000011764 0.000000222 -0.000010870 -0.000011557 0.000013289 0.000033854 0.000045017 0.000003168 0.000007608 0.000008632 0.000046753 0.000000932 -0.000003984 -0.000004035 0.000004248 -0.000007171 0.000003204 -0.000005559 -0.000001737 240.1346999999999 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,9,5,7,6,8,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s9s17;s10;s11;s12;s12;s13;s14;s14;s2;s16;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000281811 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H12N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.1346999999999 0 1 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,9,5,7,6,8,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s9s17;s10;s11;s12;s12;s13;s14;s14;s2;s16;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10677.inp" -scrdir="/scratch/" chk=000281811-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 000281811 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000196 0.000068 0.048760 0.013776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.328009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.2269817888 204 480 204 66 66 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 30 30 30 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 0 240.1346999999999 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,9,5,7,6,8,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s9s17;s10;s11;s12;s12;s13;s14;s14;s2;s16;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.419853 0.000000 2.859633 4.334317 0.000000 2.440338 3.540576 5.092933 0.000000 4.389976 4.355140 7.060298 2.300268 0.000000 3.906701 5.985150 6.451796 2.486720 3.651731 0.000000 5.937262 7.505792 8.680475 4.080432 3.792154 2.415552 0.000000 5.212323 7.210529 7.790483 3.673142 4.189718 1.383694 1.378057 0.000000 6.813286 7.487509 9.653947 4.700541 3.150086 4.212330 2.357859 3.639440 0.000000 1.469581 3.310716 3.761176 1.476709 3.734400 3.062629 5.170500 4.431795 6.114909 0.000000 2.444137 1.478228 3.001188 3.292519 4.832156 5.473637 7.366803 6.810286 7.803652 2.462849 0.000000 2.383998 2.534865 3.529788 2.544901 4.466495 4.373415 6.402961 5.719241 7.141603 1.545834 1.552687 0.000000 1.494350 2.421904 2.469858 3.242606 4.809568 5.218922 7.100126 6.521904 7.620137 2.415708 1.551238 2.461868 0.000000 2.421435 3.599734 1.466032 4.647283 6.294618 6.322572 8.326474 7.625452 9.001060 3.605142 2.593706 3.557115 1.531643 0.000000 3.430995 4.918397 6.172444 1.402732 2.330638 1.367755 2.695038 2.321765 3.686239 2.538737 4.673651 3.768850 4.495355 5.800008 0.000000 3.265924 3.122806 5.792900 1.407998 1.348641 3.584864 4.517413 4.517091 4.391600 2.614093 3.485349 3.198935 3.550788 5.066452 2.247530 0.000000 4.444459 5.271272 7.247481 2.243954 1.407579 2.490775 2.419953 2.807089 2.456596 3.671508 5.405106 4.714190 5.261835 6.665782 1.417070 2.173038 0.000000 5.652914 6.686855 8.479131 3.561805 2.596248 2.850289 1.394244 2.424725 1.365263 4.900664 6.797025 6.016778 6.593730 7.940769 2.395624 3.579585 1.418344 0.000000 2.069169 4.370695 4.082169 2.059816 4.330155 2.545328 4.892167 3.915211 6.238266 1.101815 3.397643 2.237487 3.296187 4.225500 2.554663 3.420023 3.910637 4.925040 0.000000 3.217727 2.128786 2.703686 4.338963 5.919518 6.394280 8.388572 7.756029 8.891256 3.343249 1.105341 2.201304 2.206975 2.615635 5.695686 4.575219 6.485157 7.868546 4.119602 0.000000 2.831589 3.406836 3.211066 3.409601 5.478481 4.790376 6.996461 6.142761 7.983591 2.158790 2.180457 1.103043 3.003461 3.691476 4.466698 4.249729 5.567777 6.788185 2.397843 2.346700 0.000000 3.334335 2.652136 4.585808 2.680888 4.237268 4.508069 6.307392 5.753949 6.874326 2.218123 2.226020 1.102356 3.373748 4.571147 3.803653 3.090216 4.561822 5.835092 2.819207 2.823663 1.791403 0.000000 2.138283 2.345331 3.431949 3.366784 4.417278 5.489184 7.073287 6.691533 7.281603 3.009472 2.175019 3.204827 1.107394 2.185672 4.578608 3.276927 5.069482 6.399163 3.983395 2.923722 3.948101 3.916775 0.000000 3.395108 3.595976 2.062889 5.412983 6.867484 7.287717 9.227303 8.596565 9.724169 4.452588 2.857647 4.124362 2.173015 1.102725 6.654129 5.622765 7.410554 8.734730 5.172129 2.596707 4.276829 5.028928 2.542069 0.000000 2.668027 4.418796 2.133829 4.985644 6.528085 6.425805 8.329355 7.643207 9.032953 4.073231 3.537824 4.378460 2.170152 1.108370 5.978812 5.422505 6.812205 7.995722 4.593650 3.703554 4.552111 5.409929 2.503027 1.800388 0.000000 4.250723 0.989738 4.890347 4.165179 4.874725 6.562300 8.051303 7.772574 7.974059 3.937467 2.036654 2.864517 3.291576 4.339074 5.508559 3.715967 5.822004 7.215993 4.927774 2.333383 3.612007 2.684859 3.319008 4.217619 5.249943 0.000000 3.368883 2.198076 5.518882 2.181823 2.172904 4.577503 5.604645 5.583798 5.320789 2.929126 2.921142 3.065459 3.172012 4.680740 3.283638 1.089820 3.236758 4.623029 3.924134 3.959534 4.167703 2.955068 2.770284 5.045656 5.151707 2.793453 0.000000 2.466773 4.684764 0.992597 4.706276 6.805831 5.738393 8.021668 7.047958 9.184014 3.327390 3.282725 3.409328 2.640312 1.993904 5.629363 5.604255 6.806262 7.952774 3.421307 3.229475 3.025792 4.497021 3.647123 2.875759 2.372335 5.293233 5.519377 0.000000 6.958740 7.213996 9.766233 4.839859 2.894139 4.849680 3.291298 4.486058 1.017774 6.306706 7.716115 7.209837 7.582353 9.002679 4.072057 4.232388 2.686535 2.074316 6.596436 8.805139 8.136884 6.892902 7.128095 9.631966 9.065645 7.666795 5.022137 9.390909 0.000000 7.651840 8.487663 10.498153 5.584698 4.162721 4.740327 2.519542 3.896168 1.018759 6.953616 8.754674 8.028932 8.538696 9.886030 4.453489 5.380776 3.359524 2.058504 6.969837 9.837890 8.820641 7.764665 8.225362 10.646176 9.873961 8.972200 6.329934 9.975828 1.772353 0.000000 C9H12N6O3 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 0 240.1346999999999 AuxInfo=1/0/N:12,14,16,11,13,10,17,18,15,9,5,7,6,8,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;;s1s4;s2;s10s11;s1s11;s3s13;s4s6;s4s5;s5s15;s7s9s17;s10;s11;s12;s12;s13;s14;s14;s2;s16;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0002148 0.2236406 0.1991165 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7773 LenP2D= 25887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.58D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -902.933165746695 -903.002787473536 -0.069621726841 -903.086151232092 -0.083363758556 -902.214290031508 0.871861200584 -903.045379293609 -0.831089262101 -903.147126634326 -0.101747340717 -903.150854479814 -0.003727845487 -903.151165757229 -0.000311277415 -903.151195050460 -0.000029293232 -903.151203585374 -0.000008534914 -903.151215674264 -0.000012088889 -903.151215851904 -0.000000177640 -903.151215948619 -0.000000096715 -903.151216128159 -0.000000179540 -903.151216157728 -0.000000029569 -903.151216158466 -0.000000000738 -903.151216158973 -0.000000000507 -903.151216158977 -0.000000000005 -903.151216158967 0.000000000010 -903.151216159 19 8.992641409557e+02 -4.799340021191e+03 1.652697682288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940979. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 4.46D+02 1.54D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 2.90D+02 3.63D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 1.10D+00 1.31D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 2.22D-03 4.12D-03. 71 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 5.16D-07 4.91D-05. 13 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 5.37D-11 7.59D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 8.85D-15 9.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.902 2.330 142.295 9.101 -10.233 94.648 384.373 1.088 317.692 32.246 -40.805 160.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926S 2018-04-25T13:24:08.000+02:00 -18.79698 -18.79635 -18.77308 -14.08011 -14.06463 -14.03713 -14.03357 -14.02677 -14.01985 -10.01891 -10.00526 -9.98784 -9.98609 -9.98078 -9.97395 -9.96193 -9.95589 -9.93634 -0.99034 -0.97421 -0.95978 -0.94899 -0.93719 -0.88280 -0.83983 -0.80691 -0.74251 -0.73608 -0.72101 -0.64469 -0.63469 -0.61952 -0.60204 -0.55718 -0.55323 -0.52864 -0.51028 -0.49831 -0.48544 -0.47446 -0.46879 -0.45203 -0.44607 -0.43412 -0.42611 -0.41468 -0.40360 -0.38985 -0.38821 -0.36836 -0.36467 -0.35215 -0.33744 -0.32172 -0.31097 -0.30347 -0.29280 -0.27313 -0.26251 -0.25985 -0.25298 -0.24643 -0.23436 -0.21404 -0.21261 -0.20167 -0.09161 -0.05843 -0.03281 0.00444 0.01587 0.04847 0.06251 0.06403 0.07053 0.07405 0.08225 0.09090 0.09515 0.10041 0.11010 0.11525 0.11699 0.12874 0.13257 0.13901 0.14684 0.15245 0.17255 0.17793 0.18251 0.18552 0.19746 0.21158 0.21918 0.23512 0.23585 0.24732 0.24995 0.26064 0.27065 0.28348 0.29109 0.29295 0.30329 0.30694 0.31304 0.32193 0.33118 0.33543 0.33793 0.35734 0.36308 0.36786 0.37655 0.38857 0.39511 0.40314 0.41085 0.42134 0.43475 0.43681 0.44709 0.45594 0.46754 0.47935 0.49729 0.50653 0.51447 0.52898 0.53751 0.53954 0.55739 0.57021 0.58409 0.60185 0.62578 0.64130 0.65258 0.65363 0.66146 0.68150 0.69979 0.71245 0.72153 0.74470 0.78238 0.79709 0.80429 0.82511 0.83257 0.84010 0.85200 0.86739 0.90078 0.90575 0.93017 0.93462 0.95861 0.98329 0.98597 0.99758 1.00701 1.02018 1.03317 1.04345 1.06807 1.10694 1.10994 1.11980 1.13811 1.16683 1.17450 1.19599 1.28946 1.30531 1.31363 1.36823 1.40356 1.43274 1.44731 1.46723 1.55228 1.62039 1.67010 1.78049 22.31485 22.40623 22.46586 22.50304 22.53449 22.56420 22.60819 22.63072 22.69561 31.36892 31.44673 31.46736 31.51523 31.52679 31.55439 41.46108 41.47407 41.52327 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 O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.260124 -0.469201 -0.436615 -0.163865 -0.075070 -0.106516 -0.133413 -0.103407 -0.613667 -0.081685 -0.136159 -0.504869 -0.044616 -0.385258 0.141821 -0.213117 -0.092764 0.185169 0.291235 0.264963 0.252976 0.254456 0.251567 0.220506 0.225192 0.353485 0.335239 0.357008 0.346565 0.340165 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 N N N N N N C C C C C C C C C -0.260124 -0.115716 -0.079607 -0.163865 -0.075070 -0.106516 -0.133413 -0.103407 0.073062 0.209550 0.128804 0.002564 0.206952 0.060440 0.141821 0.122122 -0.092764 0.185169 0.00000 1.26245037e+00 2.20334149e+00 4.56726241e-01 2.09901760e+02 2.33018378e+00 1.42294987e+02 9.10145041e+00 -1.02325531e+01 9.46479730e+01 -6.8117 -3.1900 0.0003 0.0006 0.0007 8.6129 26.9102 46.0807 56.6943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3313 45.8552 56.5996 94.2648 116.1038 135.3138 153.7190 173.7706 211.7835 255.5449 269.8670 284.3662 288.5015 329.4472 368.7827 390.3125 432.3999 473.7551 506.9558 513.9684 526.2065 548.4089 570.2924 582.0555 636.4622 644.1200 656.8682 667.8769 675.5328 692.2245 785.0322 785.7823 814.3326 838.1845 868.5002 877.2098 905.4868 920.4324 943.1228 944.7479 962.0054 969.1769 1007.7690 1029.7347 1044.7055 1051.4568 1074.6590 1086.0456 1159.8469 1163.7849 1174.1625 1182.8694 1203.2872 1229.9277 1249.4143 1266.2536 1288.5274 1298.2590 1307.7870 1317.2676 1335.9072 1345.0777 1367.7329 1383.2997 1387.9976 1417.3201 1445.8090 1457.0949 1460.2120 1490.6131 1585.3437 1641.2074 2990.9004 3015.9900 3024.1074 3038.8574 3081.0923 3087.6031 3102.8009 3203.5807 3534.5465 3544.1006 3578.1669 3688.0485 5.1747 6.6053 5.9620 5.3012 4.8171 5.9893 6.6157 6.6533 5.3864 3.3832 4.3549 3.1510 4.5311 1.2664 2.8974 2.4369 3.1323 1.4691 8.2555 1.1445 5.4350 1.2258 5.4414 5.5100 5.1054 6.9821 6.5964 6.3309 6.9578 6.9707 7.3211 6.8834 2.9645 3.4232 8.0052 3.3720 1.3044 2.9109 3.1634 3.9123 4.8427 5.0918 2.9164 2.5851 3.5771 3.0180 4.7949 1.7241 1.4407 2.1150 1.2891 1.2777 1.8942 2.2416 1.7667 1.3740 2.9962 1.5802 1.3653 1.3838 1.2967 6.5749 1.3298 3.2340 1.5618 1.3755 1.1058 4.2307 1.0816 7.2301 1.5039 3.7859 1.0660 1.0846 1.0793 1.0691 1.0892 1.0992 1.1040 1.1022 1.0442 1.0652 1.0664 1.1055 0.0021 0.0082 0.0113 0.0278 0.0383 0.0646 0.0921 0.1184 0.1423 0.1302 0.1869 0.1501 0.2222 0.0810 0.2322 0.2187 0.3450 0.1943 1.2501 0.1781 0.8867 0.2172 1.0427 1.0998 1.2185 1.7068 1.6769 1.6638 1.8707 1.9680 2.6583 2.5041 1.1583 1.4170 3.5577 1.5288 0.6301 1.4530 1.6578 2.0574 2.6405 2.8179 1.7451 1.6150 2.3002 1.9659 3.2627 1.1982 1.1419 1.6877 1.0471 1.0533 1.6159 1.9979 1.6249 1.2980 2.9310 1.5693 1.3758 1.4147 1.3635 7.0086 1.4657 3.6461 1.7728 1.6280 1.3619 5.2923 1.3588 9.4650 2.2271 6.0082 5.6184 5.8128 5.8158 5.8168 6.0922 6.1743 6.2623 6.6649 7.6862 7.8833 8.0444 8.8593 0.5536 1.5283 1.4784 18.7340 10.4786 1.3594 4.1584 2.9592 5.3032 0.1287 4.7020 8.0818 2.0479 155.1446 29.3240 10.0245 65.6988 173.4003 2.3816 183.8733 15.3030 56.0630 17.8782 19.0181 31.2949 42.2311 18.1449 5.7888 18.7813 3.0303 10.4893 22.0623 19.1512 33.2640 3.6589 49.6663 16.6636 22.3516 36.3949 113.5422 64.6705 71.7029 15.2005 135.8280 31.0129 13.3795 59.7822 20.4959 23.7621 0.7576 15.8190 73.6142 43.7600 98.5858 80.4025 12.0292 10.4633 3.2294 0.8210 0.7614 30.7365 88.9799 9.9033 58.0099 1.3115 14.8698 15.6707 38.9496 6.8008 9.2676 4.7606 487.7274 37.0824 34.4779 13.6057 19.7937 3.6839 20.7227 12.3398 61.2114 133.5460 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