Gaussian 09 GINC-KIMIK2024 CBGUSER 000145816 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.1935999999999 0 1 AuxInfo=1/0/N:9,17,11,16,13,10,12,14,15,8,5,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1/rA:30SO1ONN2NN2NCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s1s9;s5s6s10;s4s5;s2s7s10;s6s7s8;s1;s3s16;s9;s9;s11;s11;s13;s6;s16;s16;s17;s17;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26930.inp" -scrdir="/scratch/" chk=000145816.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145816 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 32 16 16 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 16 16 16 17 17 11 16 14 17 30 9 10 13 12 13 12 15 23 14 15 15 28 29 11 18 19 12 14 20 21 22 17 24 25 26 27 1.8186 1.807 1.2255 1.4215 0.9724 1.4432 1.3656 1.3737 1.3623 1.3186 1.3439 1.3936 1.0145 1.3927 1.3173 1.3742 1.0141 1.0142 1.5287 1.0978 1.0952 1.3713 1.4373 1.0957 1.0958 1.0816 1.5205 1.0951 1.0943 1.0954 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 9 9 10 12 12 12 15 14 15 15 28 4 4 4 11 11 18 4 4 12 1 1 1 9 9 20 5 5 6 4 4 5 2 2 7 6 6 7 1 1 1 17 17 24 3 3 3 16 16 26 1 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 30 10 13 13 13 15 23 23 15 28 29 29 11 18 19 18 19 19 12 14 14 9 20 21 20 21 21 6 10 10 5 22 22 7 10 10 7 8 8 17 24 25 24 25 25 16 26 27 26 27 27 98.2557 107.3987 127.4181 125.65 106.9319 103.7731 115.4606 123.7653 120.7742 120.7749 121.4745 121.1172 117.4083 114.3471 106.6299 107.9878 109.8732 111.3692 106.2153 104.5149 130.9141 124.571 112.7743 108.5111 108.6677 109.5868 109.6007 107.5573 127.5 112.5009 119.9991 112.2792 122.2463 125.4745 123.2599 123.9944 112.7457 126.4487 112.4814 121.0699 111.4144 107.929 109.5814 109.3684 109.6544 108.8402 110.0655 108.8549 107.8997 111.9483 110.1046 107.8538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 11 11 11 30 30 30 10 10 10 13 13 13 9 9 13 13 9 9 10 10 13 13 12 12 15 15 23 23 12 12 23 23 15 15 14 14 28 28 29 29 4 4 4 18 18 18 19 19 19 4 4 14 14 4 4 12 12 1 1 1 24 24 24 25 25 25 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 13 13 12 12 12 12 15 15 15 15 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 9 20 21 17 24 25 16 26 27 11 18 19 11 18 19 12 14 12 14 5 22 5 22 6 10 4 22 5 10 5 10 7 8 7 8 2 10 6 8 6 7 6 7 1 20 21 1 20 21 1 20 21 5 6 5 6 2 7 2 7 3 26 27 3 26 27 3 26 27 -179.9968 58.4034 -58.2697 -179.999 -59.9124 58.4691 -59.1153 63.9247 -179.2833 89.987 -148.3739 -34.5835 -90.0047 31.6344 145.4247 -179.9885 0.0214 0.0045 -179.9856 179.9863 0.0955 -0.0068 -179.8976 179.9915 -0.003 0.0059 179.8925 -179.9692 0.0249 -0.0077 179.9864 -0.0259 -179.9734 -179.9886 0.0639 179.9676 0.0163 0.004 179.9474 -0.0052 -179.9559 179.964 0.0133 -179.2955 -58.3068 59.5064 60.8643 -178.1469 -60.3337 -56.5411 64.4476 -177.7392 -0.001 -179.996 179.9898 -0.0051 0.0213 179.9721 -179.9671 -0.0162 59.7844 -61.4229 178.6102 -59.4491 179.3436 59.3766 -178.7261 60.0666 -59.9004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 44351 LenC2= 7448 LenP2D= 23986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.43D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00276 0.00465 0.00942 0.01321 0.01441 0.01683 0.01904 0.02000 0.02036 0.02051 0.02194 0.02242 0.02286 0.02399 0.02627 0.03700 0.04496 0.04967 0.05243 0.05462 0.05545 0.05676 0.05963 0.06482 0.07259 0.09599 0.10027 0.11320 0.11631 0.11668 0.13371 0.13598 0.14301 0.15348 0.15444 0.15897 0.15962 0.16003 0.18467 0.21130 0.21444 0.22717 0.23464 0.24129 0.24522 0.24921 0.24986 0.25029 0.25680 0.26116 0.27532 0.29662 0.29991 0.33690 0.33935 0.34180 0.34215 0.34299 0.34386 0.34480 0.34500 0.34853 0.35817 0.38907 0.39617 0.42262 0.44569 0.45228 0.45272 0.45313 0.45765 0.46814 0.49805 0.50553 0.50641 0.52467 0.54399 0.55156 0.59584 0.60542 0.68430 0.90937 1.67767 RFO step: Lambda=-2.16766026D-07. 1 2 0.00096225 0.00000071 0.00000071 0.00000050 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 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 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 3.58238 3.59090 2.42268 2.75392 1.90506 2.80946 2.66145 2.61815 2.61162 2.57505 2.62941 2.64220 1.93093 2.66172 2.52656 2.60521 1.92033 1.92267 2.91640 2.08775 2.07897 2.66072 2.76191 2.07938 2.08482 2.05449 2.89544 2.08405 2.08865 2.09853 2.10378 1.78483 1.95634 2.21310 2.20942 1.86067 1.80029 2.04196 2.08428 2.15689 2.13817 2.15981 2.02808 2.09524 1.96434 1.89094 1.86892 1.92793 1.91730 1.89213 1.81874 2.33495 2.12926 1.90642 1.87237 1.86312 1.93138 1.95162 1.93574 2.21620 1.97057 2.09632 1.97450 2.14181 2.16681 2.11627 2.17482 1.99210 2.16826 2.04845 2.06647 2.02170 1.88818 1.79823 1.91169 1.93626 1.90239 1.89663 1.95955 1.91424 1.92337 1.88670 1.88205 1.80815 -0.28605 -2.36199 -1.00144 1.15175 -3.11864 -2.45781 -0.32572 1.76631 1.82757 -2.31859 -0.28105 -1.31124 0.82579 2.86332 3.13832 0.02036 -0.00560 -3.12356 -3.13963 -0.01005 0.00428 3.13387 3.12332 -0.00292 -0.00091 -3.13030 -3.10778 0.01747 0.02344 -3.13450 -0.01556 3.12789 3.13688 -0.00285 -3.12162 0.02129 -0.00497 3.13474 -0.00011 -3.13996 3.13027 -0.00958 -3.12801 -1.07050 1.09689 1.03913 3.09664 -1.01916 -1.04736 1.01015 -3.10564 0.00545 -3.12197 3.12693 -0.00049 -0.04421 3.09602 3.12439 -0.01857 1.33747 -0.81645 -2.86928 -0.80336 -2.95728 1.27308 -2.90423 1.22504 -0.82779 0.00011 0.00000 -0.00010 0.00008 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00009 -0.00002 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00008 -0.00006 -0.00005 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 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-0.00077 0.00009 0.00001 -0.00019 -0.00027 0.00004 -0.00009 0.00032 0.00018 0.00022 0.00017 -0.00030 -0.00016 -0.00053 -0.00048 0.00048 0.00054 0.00054 0.00033 -0.00052 -0.00073 -0.00047 -0.00035 -0.00011 0.00010 -0.00073 -0.00092 0.00054 0.00035 -0.00055 -0.00087 -0.00024 -0.00067 -0.00099 -0.00036 -0.00048 -0.00079 -0.00016 0.00001 -0.00004 0.00008 0.00003 0.00060 0.00048 0.00051 0.00038 -0.00071 -0.00073 -0.00124 -0.00040 -0.00042 -0.00093 -0.00028 -0.00030 -0.00081 0.00026 -0.00005 -0.00005 0.00002 0.00004 0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00001 0.00008 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00008 0.00002 0.00018 0.00016 0.00004 -0.00008 0.00004 0.00005 -0.00001 0.00007 -0.00005 0.00003 -0.00004 0.00008 -0.00003 0.00013 0.00009 -0.00007 0.00000 -0.00014 -0.00001 -0.00003 0.00004 -0.00001 -0.00007 -0.00016 0.00001 -0.00016 0.00026 0.00010 -0.00001 -0.00002 0.00003 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-0.00116 -0.00095 -0.00167 -0.00096 -0.00074 -0.00147 -0.00092 -0.00070 -0.00143 3.58308 3.59097 2.42249 2.75452 1.90509 2.80935 2.66142 2.61819 2.61167 2.57496 2.62933 2.64226 1.93092 2.66182 2.52646 2.60525 1.92033 1.92265 2.91625 2.08775 2.07899 2.66066 2.76197 2.07920 2.08479 2.05449 2.89524 2.08407 2.08861 2.09848 2.10365 1.78471 1.95668 2.21317 2.20935 1.86066 1.80034 2.04193 2.08433 2.15689 2.13821 2.15967 2.02820 2.09528 1.96466 1.89096 1.86893 1.92804 1.91694 1.89203 1.81878 2.33490 2.12928 1.90580 1.87217 1.86306 1.93133 1.95208 1.93615 2.21621 1.97051 2.09637 1.97446 2.14181 2.16685 2.11617 2.17499 1.99202 2.16827 2.04833 2.06658 2.02157 1.88807 1.79851 1.91174 1.93621 1.90235 1.89628 1.95940 1.91386 1.92369 1.88693 1.88239 1.80892 -0.28476 -2.36105 -1.00256 1.15051 -3.11983 -2.45836 -0.32620 1.76590 1.82725 -2.31856 -0.28113 -1.31115 0.82623 2.86366 3.13837 0.02042 -0.00590 -3.12385 -3.13954 -0.01007 0.00472 3.13419 3.12352 -0.00276 -0.00129 -3.13055 -3.10820 0.01708 0.02468 -3.13322 -0.01525 3.12902 3.13545 -0.00347 -3.12214 0.02080 -0.00483 3.13407 -0.00238 -3.14146 3.13041 -0.00868 -3.12852 -1.07166 1.09656 1.03830 3.09516 -1.01980 -1.04789 1.00897 -3.10599 0.00554 -3.12192 3.12700 -0.00045 -0.04380 3.09639 3.12482 -0.01818 1.33631 -0.81740 -2.87095 -0.80432 -2.95802 1.27161 -2.90515 1.22433 -0.82922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000025 0.004944 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.209900e-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 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 16 16 16 17 17 11 16 14 17 30 9 10 13 12 13 12 15 23 14 15 15 28 29 11 18 19 12 14 20 21 22 17 24 25 26 27 1.8957 1.9002 1.282 1.4573 1.0081 1.4867 1.4084 1.3855 1.382 1.3627 1.3914 1.3982 1.0218 1.4085 1.337 1.3786 1.0162 1.0174 1.5433 1.1048 1.1001 1.408 1.4615 1.1004 1.1032 1.0872 1.5322 1.1028 1.1053 1.1105 1.1133 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 9 9 10 12 12 12 15 14 15 15 28 4 4 4 11 11 18 4 4 12 1 1 1 9 9 20 5 5 6 4 4 5 2 2 7 6 6 7 1 1 1 17 17 24 3 3 3 16 16 26 1 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 30 10 13 13 13 15 23 23 15 28 29 29 11 18 19 18 19 19 12 14 14 9 20 21 20 21 21 6 10 10 5 22 22 7 10 10 7 8 8 17 24 25 24 25 25 16 26 27 26 27 27 102.2631 112.0901 126.8012 126.5903 106.6084 103.149 116.9957 119.4205 123.5809 122.5078 123.7479 116.2006 120.0484 112.5485 108.3428 107.0812 110.4625 109.8532 108.4112 104.206 133.783 121.9979 109.23 107.2788 106.7486 110.6597 111.8194 110.91 126.979 112.9052 120.1101 113.1303 122.7169 124.1489 121.2532 124.608 114.1388 124.2321 117.3675 118.4003 115.8348 108.1847 103.0312 109.5318 110.9394 108.9988 108.6687 112.2742 109.6777 110.2011 108.1002 107.8333 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 11 11 11 30 30 30 10 10 10 13 13 13 9 9 13 13 9 9 10 10 13 13 12 12 15 15 23 23 12 12 23 23 15 15 14 14 28 28 29 29 4 4 4 18 18 18 19 19 19 4 4 14 14 4 4 12 12 1 1 1 24 24 24 25 25 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 11 11 11 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 13 13 12 12 12 12 15 15 15 15 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 9 20 21 17 24 25 16 26 27 11 18 19 11 18 19 12 14 12 14 5 22 5 22 6 10 4 22 5 10 5 10 7 8 7 8 2 10 6 8 6 7 6 7 1 20 21 1 20 21 1 20 21 5 6 5 6 2 7 2 7 3 26 27 3 26 27 3 26 103.5996 -16.3892 -135.332 -57.3784 65.9904 -178.685 -140.8222 -18.6625 101.2018 104.7122 -132.8452 -16.1032 -75.1286 47.314 164.0559 179.8128 1.1663 -0.3206 -178.967 -179.8876 -0.5757 0.2454 179.5573 178.9532 -0.1675 -0.0524 -179.3528 -178.0626 1.001 1.3428 -179.5936 -0.8915 179.2151 179.7302 -0.1632 -178.8558 1.2196 -0.285 179.6074 -0.0064 -179.9062 179.3512 -0.5486 -179.2218 -61.3353 62.8469 59.5378 177.4243 -58.3934 -60.0091 57.8774 -177.9403 0.3122 -178.8757 179.16 -0.028 -2.5328 177.3888 179.0145 -1.0639 76.6313 -46.7792 -164.3975 -46.0293 -169.4399 72.9419 -166.4001 70.1893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1935999999999 AuxInfo=1/0/N:9,17,11,16,13,10,12,14,15,8,5,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1/rA:30SO1ONN2NN2NCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s1s9;s5s6s10;s4s5;s2s7s10;s6s7s8;s1;s3s16;s9;s9;s11;s11;s13;s6;s16;s16;s17;s17;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.615121 0.000000 3.077407 6.618388 0.000000 4.116440 3.016918 7.016908 0.000000 6.179883 4.623583 9.076147 2.235829 0.000000 7.306712 4.084277 9.882362 3.445322 2.427097 0.000000 6.599269 2.305134 8.731810 3.688240 4.109654 2.420495 0.000000 8.746334 4.647441 10.948417 5.329460 4.724406 2.301126 2.343579 0.000000 2.792183 3.077096 5.759113 1.443215 3.618768 4.805032 4.534138 6.487964 0.000000 5.022189 2.353172 7.677779 1.365626 2.272922 2.351456 2.356508 4.000969 2.518518 0.000000 1.818570 3.588392 4.624959 2.497748 4.458333 5.588535 5.180955 7.163517 1.528663 3.397648 0.000000 6.155810 3.607732 8.884202 2.164292 1.362283 1.343879 2.758229 3.521360 3.578871 1.371315 4.427320 0.000000 5.010898 4.306266 7.991200 1.373676 1.318551 3.424770 4.484197 5.626578 2.506152 2.201043 3.383201 2.109427 0.000000 5.247778 1.225550 7.521260 2.549831 3.646648 2.858851 1.392672 3.624490 3.184436 1.437273 3.869831 2.486565 3.617887 0.000000 7.417888 3.486012 9.733941 3.968605 3.627193 1.393593 1.317330 1.374218 5.114344 2.629557 5.826411 2.314805 4.371037 2.356333 0.000000 1.807020 5.604976 2.411647 5.233813 7.064991 8.111833 7.421400 9.458536 4.165762 6.016102 2.741579 7.045416 6.003204 6.192512 8.202609 0.000000 2.753863 6.803409 1.421543 6.642576 8.536744 9.587456 8.759998 10.865920 5.457593 7.440659 4.149688 8.519796 7.428886 7.523872 9.618828 1.520542 0.000000 2.997026 4.062529 6.052912 2.048165 3.881215 5.443204 5.441021 7.279958 1.097831 3.304454 2.164030 4.150039 2.626131 4.129833 5.913055 4.505594 5.671012 0.000000 2.981930 2.483432 5.695556 2.063623 4.251176 5.006977 4.272035 6.402427 1.095193 2.686926 2.180900 3.931297 3.303452 2.899294 5.060208 4.511651 5.666947 1.753904 0.000000 2.402700 3.069729 4.661421 2.751938 4.605244 5.291948 4.610783 6.614360 2.158780 3.225546 1.095686 4.304987 3.767327 3.400349 5.339993 2.866282 4.309575 3.067760 2.542589 0.000000 2.404916 4.462159 5.082121 2.761025 4.296573 5.742494 5.741189 7.503450 2.159032 3.783819 1.095785 4.538944 3.212997 4.521327 6.188985 2.867394 4.311181 2.495393 3.078691 1.767947 0.000000 4.973386 5.171397 7.992468 2.154613 2.136295 4.448526 5.550660 6.685544 2.803823 3.232523 3.536902 3.164317 1.081607 4.612831 5.447306 5.949480 7.305017 2.535374 3.733486 4.158616 3.141292 0.000000 8.188453 5.096898 10.802790 4.249742 2.747298 1.014473 3.315775 2.470428 5.660810 3.293974 6.434004 2.085813 3.954997 3.871350 2.101898 8.947202 10.441987 6.212195 5.936747 6.172267 6.474958 4.880155 0.000000 2.383852 5.161873 2.659231 5.230231 7.027139 7.769944 6.899155 8.911464 4.320246 5.782811 2.868743 6.830762 6.103209 5.774870 7.724970 1.095052 2.148395 4.896576 4.577286 2.561756 3.122907 6.227208 8.621019 0.000000 2.405870 6.109517 3.353085 5.245416 6.832697 8.089032 7.711212 9.596567 4.335823 6.121768 2.879231 6.986795 5.783331 6.510881 8.342138 1.094285 2.151465 4.576283 4.915498 3.119399 2.574021 5.603623 8.843881 1.780599 0.000000 2.988952 7.423995 2.055995 6.951685 8.818304 10.087129 9.405218 11.512994 5.702564 7.894848 4.519123 8.938300 7.630868 8.109761 10.221596 2.181059 1.095389 5.705317 5.962429 4.911443 4.580994 7.363381 10.920281 3.075226 2.515999 0.000000 3.725332 7.512058 2.043178 7.388177 9.167654 10.165950 9.359849 11.387787 6.307086 8.126926 4.898554 9.148868 8.121358 8.193814 10.188294 2.157200 1.094322 6.579117 6.575832 4.920772 4.930845 8.002434 10.990311 2.479657 2.486957 1.769871 0.000000 9.445911 5.540806 11.747502 5.824775 4.828758 2.472996 3.263094 1.014106 7.091128 4.572638 7.788976 3.810628 5.896526 4.444628 2.090966 10.136714 11.581040 7.811454 7.108161 7.294126 8.019105 6.907891 2.207867 9.622324 10.187853 12.198364 12.085075 0.000000 9.150309 4.819742 11.156437 6.007390 5.645378 3.249460 2.591279 1.014194 7.044571 4.645910 7.666848 4.380855 6.456785 3.978894 2.087484 9.832161 11.184215 7.893738 6.837424 7.033580 8.099532 7.530925 3.484577 9.211942 10.057103 11.887195 11.689285 1.733175 0.000000 2.583089 6.124198 0.972390 6.529346 8.664922 9.492791 8.321057 10.589466 5.197955 7.219845 4.255895 8.466778 7.546918 7.063730 9.345858 2.555596 1.947560 5.430765 5.029770 4.410187 4.844378 7.554254 10.432436 2.914191 3.555038 2.315079 2.841613 11.400238 10.807112 0.000000 0.9960467 0.1680676 0.1515890 -14.03845 -14.00732 -13.98539 -10.03610 -9.99328 -9.97752 -9.97078 -9.95436 -9.94719 -9.93985 -9.93360 -9.92293 -7.68533 -5.70876 -5.70363 -5.69348 -0.99440 -0.95982 -0.94766 -0.94281 -0.87074 -0.84320 -0.83087 -0.76589 -0.72856 -0.70302 -0.65620 -0.62287 -0.61117 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2.166508 4.971085 4.182979 2.697122 3.798366 6.496036 8.891268 0.000000 2.404078 5.615103 3.387022 6.018779 8.201046 8.978051 7.816166 10.072496 4.706149 6.657872 3.884934 7.939921 7.089652 6.541246 8.859326 1.105269 2.186251 5.075154 4.380429 3.843162 4.617762 7.190951 9.898751 1.797638 0.000000 3.016311 3.362533 2.140977 4.654568 6.897830 7.204772 5.698230 8.026599 3.527164 4.930276 3.561187 6.329426 5.973622 4.474444 6.868416 2.180815 1.110496 4.048208 2.676156 3.474330 4.634224 6.387741 8.197767 3.084574 2.600334 0.000000 3.854134 4.197224 2.110864 5.828296 7.940871 8.025896 6.362879 8.598109 4.850749 5.940997 4.446931 7.286121 7.115647 5.321059 7.560175 2.155668 1.113274 5.547869 4.131446 3.977350 5.448317 7.567407 9.010275 2.569595 2.423688 1.797166 0.000000 9.828266 5.614179 7.695085 6.049636 5.039574 2.616157 3.276614 1.016196 7.337369 4.749699 8.165890 3.996081 6.128772 4.513817 2.118914 9.900280 8.965889 8.010516 7.245284 7.769403 8.511380 7.142254 2.455807 9.950297 10.930050 8.947764 9.535906 0.000000 9.397191 4.700846 6.859425 6.058162 5.710977 3.278090 2.477779 1.017432 7.104568 4.652982 7.933738 4.417936 6.521415 3.885723 2.043118 9.191106 8.064833 7.864674 6.760152 7.444985 8.488775 7.600657 3.631426 9.295910 10.159335 8.024291 8.485903 1.761603 0.000000 3.949403 1.689553 1.008115 3.612866 5.513907 5.342858 3.750324 6.005211 3.183618 3.364855 3.322305 4.685051 4.934298 2.658248 4.895807 3.239791 2.060347 4.151292 2.441477 2.728861 4.349436 5.641087 6.335484 3.533852 4.152975 2.281516 2.691043 6.916952 6.017564 0.000000 0.8161116 0.2398449 0.1923762 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= 196 196 196 196 196 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 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 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 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= 44351 LenC2= 7798 LenP2D= 25290. 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 -1171.61317407856 -1170.93188998767 0.681284090885 -1171.65707225896 -0.725182271289 -1171.91640168529 -0.259329426327 -1171.92629493488 -0.009893249588 -1171.95285574404 -0.026560809159 -1171.95431603051 -0.001460286476 -1171.95444090794 -0.000124877422 -1171.95446756504 -0.000026657108 -1171.95447357456 -0.000006009517 -1171.95456982192 -0.000096247358 -1171.95456665126 0.000003170655 -1171.95457042386 -0.000003772595 -1171.95457044344 -0.000000019578 -1171.95457049878 -0.000000055347 -1171.95457050139 -0.000000002605 -1171.95457050157 -0.000000000180 -1171.95457050161 -0.000000000042 -1171.95457050 18 1.168901008486e+03 -5.349646840379e+03 1.710890067641e+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. 1.99301972e+00 1.81152008e+00 1.14022924e+00 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 8 8 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 1 -0.005854543 0.006460083 -0.041658232 -0.051950854 -0.036230988 -0.023176334 -0.015838075 -0.027547650 0.000761998 -0.019844489 0.013358026 -0.001243368 0.031861749 0.018926948 0.013848442 0.025563055 -0.017539830 0.006349067 0.013726286 -0.012933277 0.003118730 0.011231717 -0.008152499 0.002818745 -0.014615004 0.001709537 -0.019026895 -0.006586156 -0.013737316 -0.002438418 0.020644126 -0.001077486 0.014639902 0.000822838 0.018774530 0.003046448 -0.029532224 0.015213422 -0.007114872 0.028557941 0.020280928 0.012451373 0.018450274 -0.004952547 0.005840715 -0.006851043 0.001556017 0.027503621 0.001991819 0.009940294 0.003151693 -0.004389958 0.004951217 -0.002294771 -0.001828289 -0.007008913 0.000179090 0.002729096 -0.005810190 0.002078760 -0.000343708 0.005999358 0.004150826 -0.001863426 0.003813975 -0.000674373 0.000397561 0.007213459 0.001121471 0.001070813 -0.005088343 0.004597366 0.001619192 0.006303810 0.005579886 -0.002344413 0.013264471 -0.000492654 -0.001503567 -0.003027356 0.004644017 0.002410848 0.000857825 0.000938281 -0.005465074 -0.002138476 -0.002246613 0.007733508 -0.003379029 -0.016453900 0.051950854 0.014043086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1171.99410541203 -1171.99413575807 -0.000030346037 -1171.99413571623 0.000000041839 -1171.99413603460 -0.000000318374 -1171.99413615899 -0.000000124382 -1171.99413618313 -0.000000024147 -1171.99413618368 -0.000000000544 -1171.99413618378 -0.000000000107 -1171.99413618378 0.000000000006 -1171.99413618378 -0.000000000007 -1171.99413618 10 1.167460657815e+03 -5.427032750035e+03 1.750844396595e+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 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 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0.82905 1.13243 0.85930 0.95714 0.88792 1.05875 1.28192 1.05698 0.25044 0.44345 0.41213 1.13228 0.85958 0.93418 0.91665 0.98691 1.29882 1.17126 0.21915 0.52341 0.46389 1.15926 0.83094 0.83374 0.71648 0.99993 0.97247 1.09570 0.09759 0.05768 0.38775 1.15981 0.83029 0.88753 0.76612 1.04542 0.95951 0.90572 0.16741 0.07512 0.29669 1.15906 0.83122 0.82549 0.71021 1.00355 0.97099 1.17188 0.19969 0.06159 0.44145 1.15964 0.83046 0.87788 0.71018 0.89594 1.13372 0.93561 -0.12293 0.32012 0.30566 1.15904 0.83140 0.81895 0.72888 0.97546 0.98288 1.20322 0.17049 0.22556 0.52127 1.17435 0.81415 0.73826 0.64165 0.72506 0.99262 0.91278 0.05011 0.18724 0.12354 1.17421 0.81412 0.75184 0.34532 0.86390 0.87700 0.89317 -0.01092 -0.02870 0.22183 1.17434 0.81422 0.71782 0.78708 0.78167 0.95482 0.90244 0.11154 0.27392 0.16445 1.17425 0.81412 0.76437 0.28510 0.87834 0.86866 0.85725 0.11085 -0.04135 0.20569 1.17438 0.81422 0.77777 0.43532 0.83058 0.92006 0.82319 0.10598 0.11900 0.20796 1.17449 0.81408 0.78804 0.23567 0.85918 0.88491 0.76011 0.01008 0.21513 0.17099 1.17442 0.81445 0.78269 0.17029 0.89591 0.82744 0.80782 0.04369 0.15284 0.16390 1.17438 0.81419 0.72406 0.75553 0.89936 0.80936 0.91928 0.19247 0.10223 0.23862 1.17443 0.81430 0.74390 0.57750 0.77294 0.90078 0.90294 0.07430 0.12032 0.16267 0.51173 0.25009 0.50693 0.21284 0.49935 0.18200 0.51254 0.22688 0.51096 0.21829 0.48675 0.18639 0.50724 0.22167 0.50813 0.25693 0.51238 0.28861 0.51420 0.28604 0.49217 0.19038 0.48201 0.15812 0.45445 0.15217 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 S O O 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 H 0.148826 -0.340461 -0.506120 -0.151534 -0.093613 -0.375131 -0.046283 -0.617151 -0.359768 0.098233 -0.682311 0.082732 -0.208472 0.087325 0.166546 -0.629491 -0.244067 0.238178 0.280229 0.318644 0.260580 0.270751 0.326861 0.271088 0.234939 0.199004 0.199760 0.317458 0.359864 0.393384 0.00000 2.36633314e+00 1.72965035e-01 2.27865986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0146 0.4396 0.0579 6.0309 -79.3609 -110.7746 -110.7565 -11.0722 6.9975 -2.8786 20.9364 -10.4773 -10.4591 -11.0722 6.9975 -2.8786 289.6982 -66.5057 -32.3419 87.6662 -134.7021 23.2852 57.9202 -16.0834 -8.2213 -16.4706 -4258.2571 -1676.5794 -278.4147 392.4276 154.6739 368.2630 22.7940 51.8022 83.1220 -1179.3703 -945.0826 -356.2460 -2.9264 50.4599 155.8384 0 -1171.9941362 3.018E-9 4.114E-5 15.5657235,-7.7896029,-7.7761206,-8.2319454,5.2024994,-2.1402041 C01[X(C9H13N5O2S1)] 2.3663331 0.172965 0.0227866 @ -0.000065640 -0.000018387 -0.000052172 0.000095525 0.000026042 0.000025260 0.000078731 0.000032075 0.000020247 -0.000004355 -0.000017751 -0.000080949 -0.000035364 0.000017493 -0.000042949 -0.000000892 0.000040095 -0.000036457 0.000035457 0.000009456 0.000014653 -0.000014926 -0.000007883 0.000054759 -0.000000051 0.000037913 0.000019316 0.000026503 0.000041249 0.000066442 0.000136265 -0.000017274 0.000094012 0.000003652 -0.000043166 0.000027439 0.000021634 0.000005880 0.000046959 -0.000110595 -0.000020059 -0.000033938 -0.000024063 -0.000015884 -0.000058351 -0.000005648 -0.000011557 0.000006659 -0.000170897 -0.000001515 -0.000096617 0.000000694 -0.000010682 0.000004306 -0.000016615 -0.000008095 0.000015375 -0.000014482 0.000011502 -0.000037953 -0.000018283 -0.000008807 0.000015493 -0.000006570 0.000004699 0.000015927 -0.000005639 -0.000003992 0.000027829 -0.000000370 -0.000013814 0.000003964 0.000009202 -0.000010633 0.000004669 0.000018310 -0.000004308 0.000013505 0.000042199 0.000008746 0.000013272 0.000006234 0.000011294 -0.000023975 0.000016122 0.000007844 -0.000012476 0.000003861 -0.000040480 -0.000014248 242.1935999999999 AuxInfo=1/0/N:9,17,11,16,13,10,12,14,15,8,5,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1/rA:30SO1ONN2NN2NCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s1s9;s5s6s10;s4s5;s2s7s10;s6s7s8;s1;s3s16;s9;s9;s11;s11;s13;s6;s16;s16;s17;s17;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000145816 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H13N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1935999999999 0 1 AuxInfo=1/0/N:9,17,11,16,13,10,12,14,15,8,5,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1/rA:30SO1ONN2NN2NCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s1s9;s5s6s10;s4s5;s2s7s10;s6s7s8;s1;s3s16;s9;s9;s11;s11;s13;s6;s16;s16;s17;s17;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4419.inp" -scrdir="/scratch/" chk=000145816-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 000145816 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 32 16 16 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000188 0.000063 0.045316 0.011931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.060138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.7335281419 204 472 204 67 67 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 0 242.1935999999999 AuxInfo=1/0/N:9,17,11,16,13,10,12,14,15,8,5,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1/rA:30SO1ONN2NN2NCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s1s9;s5s6s10;s4s5;s2s7s10;s6s7s8;s1;s3s16;s9;s9;s11;s11;s13;s6;s16;s16;s17;s17;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.004491 0.000000 3.424888 2.680389 0.000000 4.183236 3.164737 4.006980 0.000000 6.272885 4.755817 5.956682 2.293377 0.000000 7.542264 4.162137 6.034220 3.550996 2.481816 0.000000 6.946212 2.345477 4.631362 3.790735 4.159685 2.417797 0.000000 9.087874 4.677579 6.817597 5.481451 4.848143 2.372283 2.332704 0.000000 2.811170 3.252073 3.369356 1.486704 3.723697 4.948180 4.676218 6.664928 0.000000 5.184963 2.430656 4.007505 1.408378 2.325313 2.425721 2.409102 4.111259 2.588901 0.000000 1.895717 4.039480 3.043286 2.520256 4.469710 5.795590 5.543488 7.506973 1.543291 3.557921 0.000000 6.311776 3.698300 5.282967 2.222443 1.382010 1.391422 2.785223 3.628510 3.677404 1.407993 4.543008 0.000000 5.027802 4.447862 5.256082 1.385464 1.362657 3.513024 4.560632 5.772489 2.566206 2.240198 3.300067 2.150252 0.000000 5.560710 1.282025 3.531453 2.639727 3.703059 2.880692 1.408524 3.650088 3.313096 1.461540 4.213450 2.509858 3.688558 0.000000 7.753772 3.569278 5.698692 4.107537 3.699338 1.398194 1.336998 1.378617 5.291762 2.732658 6.157977 2.378486 4.480658 2.407408 0.000000 1.900220 4.732529 2.429170 5.052639 7.192678 7.931537 6.845133 9.064315 3.837515 5.647629 2.955474 6.905680 6.133911 5.571703 7.842163 0.000000 2.914793 3.567732 1.457310 4.788730 6.951566 7.243424 5.786726 8.061040 3.750442 5.037744 3.376881 6.389531 6.061190 4.605041 6.920583 1.532200 0.000000 2.986489 4.109447 4.326708 2.112971 4.059740 5.567129 5.479345 7.385673 1.104792 3.339430 2.189621 4.254197 2.798617 4.157284 6.019509 4.374421 4.448538 0.000000 2.980120 2.468266 2.805333 2.093186 4.362805 5.084313 4.287511 6.465494 1.100142 2.672082 2.178364 3.986423 3.397049 2.886864 5.138496 3.554143 3.084681 1.788469 0.000000 2.458392 3.684649 2.319444 2.801282 4.617438 5.570543 5.130517 7.081611 2.188797 3.461058 1.100361 4.467868 3.675347 3.890301 5.793033 2.775811 3.007730 3.103658 2.512261 0.000000 2.452810 4.966353 4.044536 2.831691 4.340190 6.034497 6.189798 7.956552 2.205574 4.021212 1.103242 4.725730 3.134597 4.935490 6.612376 3.768851 4.409529 2.546134 3.106883 1.815066 0.000000 4.941942 5.339010 5.830823 2.174791 2.168418 4.533909 5.637643 6.833048 2.872881 3.281878 3.374177 3.205316 1.087187 4.701749 5.558363 6.309291 6.477415 2.787986 3.874423 3.967726 2.907563 0.000000 8.370893 5.183850 6.990594 4.312844 2.733148 1.021804 3.346995 2.623770 5.767708 3.346955 6.571175 2.092109 3.985428 3.902482 2.139972 8.841752 8.217410 6.313221 6.004724 6.374473 6.683047 4.898820 0.000000 2.476911 5.129652 2.568730 5.343820 7.306703 8.025243 7.044916 9.152033 4.313110 5.886249 3.155434 7.043324 6.322169 5.851716 7.967299 1.102834 2.166508 4.971084 4.182979 2.697121 3.798366 6.496036 8.891267 0.000000 2.404079 5.615103 3.387021 6.018779 8.201046 8.978052 7.816166 10.072496 4.706149 6.657873 3.884934 7.939921 7.089653 6.541246 8.859326 1.105269 2.186251 5.075154 4.380429 3.843162 4.617762 7.190951 9.898751 1.797638 0.000000 3.016312 3.362533 2.140976 4.654569 6.897829 7.204772 5.698230 8.026599 3.527165 4.930276 3.561187 6.329425 5.973623 4.474444 6.868416 2.180815 1.110496 4.048208 2.676156 3.474330 4.634224 6.387741 8.197766 3.084574 2.600334 0.000000 3.854134 4.197224 2.110863 5.828295 7.940870 8.025896 6.362878 8.598109 4.850749 5.940997 4.446931 7.286120 7.115647 5.321059 7.560174 2.155669 1.113274 5.547869 4.131446 3.977350 5.448316 7.567407 9.010275 2.569596 2.423688 1.797166 0.000000 9.828266 5.614178 7.695085 6.049636 5.039573 2.616156 3.276613 1.016196 7.337369 4.749698 8.165888 3.996081 6.128771 4.513817 2.118914 9.900279 8.965889 8.010515 7.245284 7.769403 8.511380 7.142253 2.455807 9.950297 10.930050 8.947764 9.535905 0.000000 9.397191 4.700846 6.859425 6.058161 5.710977 3.278090 2.477779 1.017432 7.104568 4.652981 7.933738 4.417936 6.521414 3.885722 2.043118 9.191106 8.064834 7.864674 6.760152 7.444985 8.488774 7.600657 3.631426 9.295910 10.159335 8.024291 8.485902 1.761603 0.000000 3.949404 1.689553 1.008115 3.612865 5.513907 5.342858 3.750324 6.005211 3.183617 3.364855 3.322304 4.685050 4.934298 2.658248 4.895806 3.239791 2.060348 4.151292 2.441477 2.728861 4.349436 5.641087 6.335483 3.533852 4.152975 2.281516 2.691042 6.916952 6.017564 0.000000 C9H13N5O2S 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 0 242.1935999999999 AuxInfo=1/0/N:9,17,11,16,13,10,12,14,15,8,5,6,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1/rA:30SO1ONN2NN2NCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s1s9;s5s6s10;s4s5;s2s7s10;s6s7s8;s1;s3s16;s9;s9;s11;s11;s13;s6;s16;s16;s17;s17;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8161116 0.2398449 0.1923762 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= 44351 LenC2= 7798 LenP2D= 25290. 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 -1171.67429602842 -1170.96505308385 0.709242944572 -1171.62593063207 -0.660877548212 -1171.97530803915 -0.349377407085 -1171.98343445013 -0.008126410983 -1171.99235254482 -0.008918094690 -1171.99364815773 -0.001295612911 -1171.99390565864 -0.000257500906 -1171.99408258215 -0.000176923512 -1171.99408546178 -0.000002879629 -1171.99409079433 -0.000005332546 -1171.99417754753 -0.000086753204 -1171.99417775311 -0.000000205579 -1171.99417774090 0.000000012209 -1171.99417799747 -0.000000256567 -1171.99417801620 -0.000000018727 -1171.99417801739 -0.000000001193 -1171.99417801757 -0.000000000186 -1171.99417801760 -0.000000000023 -1171.99417802 19 1.167460476921e+03 -5.427032386695e+03 1.750844203614e+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= 9.87D-15 1.08D-09 XBig12= 3.98D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 1.51D+02 1.85D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 5.48D-01 7.42D-02. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 4.01D-04 1.54D-03. 73 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 6.57D-08 3.82D-05. 13 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 7.22D-12 3.64D-07. 2 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 1.24D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.546 -1.373 169.141 14.741 -4.746 86.490 393.198 -32.657 348.134 52.738 -24.905 150.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1842S 2017-07-21T12:22:53.000+02:00 -88.06774 -18.73813 -18.72046 -14.08282 -14.08249 -14.04889 -14.01776 -13.99918 -10.04940 -10.01379 -9.99167 -9.97994 -9.95781 -9.95060 -9.93246 -9.92130 -9.91549 -7.66844 -5.69199 -5.68694 -5.67741 -0.97821 -0.95035 -0.93567 -0.89076 -0.87031 -0.83632 -0.82583 -0.73429 -0.71651 -0.68797 -0.63818 -0.62313 -0.60951 -0.58980 -0.56632 -0.54289 -0.51802 -0.51460 -0.50002 -0.48212 -0.46210 -0.45087 -0.44089 -0.43097 -0.42155 -0.41077 -0.40242 -0.38607 -0.37694 -0.35966 -0.35630 -0.34860 -0.34203 -0.33316 -0.30941 -0.29951 -0.26520 -0.25613 -0.25334 -0.24706 -0.23395 -0.22857 -0.21119 -0.21083 -0.19250 -0.18022 -0.07667 -0.04021 -0.01687 0.01270 0.01662 0.01904 0.05247 0.07099 0.07844 0.08562 0.09021 0.09812 0.10372 0.10942 0.11864 0.13283 0.13470 0.14342 0.15345 0.16603 0.17814 0.18021 0.19388 0.19693 0.19967 0.20768 0.21492 0.22378 0.22605 0.23111 0.24555 0.25342 0.25678 0.26600 0.27139 0.27660 0.29229 0.29973 0.30527 0.31230 0.32555 0.33335 0.33690 0.34638 0.34918 0.35420 0.36039 0.36299 0.37304 0.38249 0.39288 0.40614 0.40907 0.42341 0.43696 0.44134 0.45530 0.46980 0.48479 0.49584 0.50884 0.52316 0.53432 0.53885 0.54424 0.58517 0.59371 0.61459 0.62093 0.64973 0.65788 0.66663 0.68386 0.69756 0.70710 0.72618 0.73756 0.75219 0.76759 0.79495 0.80637 0.82409 0.82947 0.84412 0.87396 0.87898 0.88449 0.90965 0.91131 0.92003 0.94227 0.96040 0.98532 0.99826 1.02538 1.04105 1.06136 1.07960 1.09405 1.09975 1.11435 1.11746 1.13657 1.19973 1.21292 1.22577 1.25518 1.28642 1.29310 1.34308 1.39200 1.40899 1.45834 1.52563 1.69846 1.76616 5.15933 5.17614 5.24640 7.42576 22.31498 22.39462 22.47201 22.49132 22.51429 22.55107 22.60823 22.62889 22.66139 31.41271 31.44987 31.47126 31.52179 31.54480 41.55264 41.58465 191.66497 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 S O O 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 H 0.148817 -0.340545 -0.506012 -0.151521 -0.093578 -0.375272 -0.046410 -0.617190 -0.359689 0.098184 -0.682510 0.082875 -0.208534 0.087533 0.166687 -0.629339 -0.244416 0.238166 0.280242 0.318702 0.260591 0.270752 0.326858 0.271083 0.234951 0.199091 0.199794 0.317463 0.359857 0.393371 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 S O O N N N N N C C C C C C C C C 0.148817 -0.340545 -0.112641 -0.151521 -0.093578 -0.048414 -0.046410 0.060130 0.158719 0.098184 -0.103217 0.082875 0.062218 0.087533 0.166687 -0.123306 0.154468 0.00000 -2.24793895e+00 7.46370096e-01 -1.36812453e-01 2.27546151e+02 -1.37318524e+00 1.69141357e+02 1.47408739e+01 -4.74632454e+00 8.64902943e+01 -4.6202 -0.0024 -0.0019 -0.0007 7.5828 10.7938 36.4241 37.4162 61.9643 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 36.2277 37.3469 61.9424 88.7392 110.8566 142.8142 169.0225 188.1559 206.2203 213.6886 225.2300 252.2166 269.7147 287.5224 299.6218 336.5358 370.9884 382.5525 450.5664 485.0464 504.8980 525.0473 586.6967 595.9641 608.0904 619.5103 646.3187 653.2543 670.2599 673.0500 697.0663 738.1507 766.1860 768.1063 813.0923 813.5095 839.4600 950.1235 958.8103 985.4945 1002.2346 1013.7540 1034.1330 1048.5352 1073.0120 1142.3969 1165.5809 1173.6101 1184.8246 1229.1538 1249.5559 1254.6477 1273.7531 1292.2384 1293.8483 1323.1496 1336.1875 1352.0778 1373.4331 1409.7426 1417.4040 1417.9694 1423.0958 1431.3131 1468.9416 1471.4284 1501.2537 1517.7193 1584.2339 1598.7490 1633.9090 2922.5895 2989.4473 3022.7776 3024.7672 3030.6294 3097.8306 3108.8493 3126.7794 3211.6837 3242.5753 3542.6605 3554.9047 3705.7511 5.1791 5.7484 6.4864 3.5873 5.2321 5.7946 4.0190 5.4443 5.1507 3.4614 4.4347 3.3628 1.4573 2.4990 3.3185 4.0265 5.8557 4.6649 2.3704 6.9452 7.3177 1.1354 1.1979 4.5286 6.1365 3.9691 2.7051 1.4262 8.1745 7.2138 9.0407 2.3075 1.6671 5.5387 3.0491 2.2433 2.1883 2.0860 5.5332 1.6297 1.9360 2.1651 3.6590 3.5287 4.4308 1.9649 1.1969 1.5670 2.5973 1.1715 1.4042 1.7521 1.5949 1.2344 3.4673 1.6163 1.1331 2.0464 2.1004 1.3551 1.1388 5.4332 2.1904 1.1223 1.0857 1.2450 6.3463 4.3429 2.7894 3.3497 2.1879 1.0610 1.0990 1.0600 1.0599 1.0643 1.1055 1.0999 1.1061 1.0723 1.0988 1.0759 1.0478 1.1054 0.0040 0.0047 0.0147 0.0166 0.0379 0.0696 0.0676 0.1136 0.1291 0.0931 0.1325 0.1260 0.0625 0.1217 0.1755 0.2687 0.4748 0.4022 0.2835 0.9627 1.0991 0.1844 0.2429 0.9477 1.3369 0.8975 0.6658 0.3586 2.1637 1.9253 2.5882 0.7408 0.5766 1.9253 1.1877 0.8747 0.9086 1.1095 2.9971 0.9325 1.1457 1.3110 2.3055 2.2858 3.0057 1.5109 0.9581 1.2716 2.1482 1.0428 1.2917 1.6250 1.5246 1.2145 3.4198 1.6672 1.1919 2.2042 2.3344 1.5867 1.3480 6.4364 2.6136 1.3546 1.3803 1.5882 8.4271 5.8941 4.1248 5.0445 3.4415 5.3395 5.7866 5.7067 5.7136 5.7596 6.2506 6.2634 6.3717 6.5170 6.8071 7.9556 7.8018 8.9438 1.2125 5.2928 2.7185 4.5234 5.6534 3.9245 6.8345 13.2248 0.7945 10.2348 2.2695 7.1031 21.0187 27.5801 13.8958 8.8421 4.7062 5.4747 17.7380 7.4654 2.2401 310.2883 71.8267 5.1036 7.6516 14.5924 43.1621 188.8088 4.7498 1.3049 14.4391 18.3992 5.1938 2.3999 10.5575 15.8401 14.0805 18.3823 34.0864 11.4737 37.4049 9.1326 2.6130 73.2856 2.8915 1.5508 9.5258 31.6416 43.0031 2.8950 0.6568 29.9656 27.6811 5.0108 49.8282 71.6929 120.2227 54.7255 76.1671 17.7614 10.4910 46.8055 55.3666 20.0909 10.2463 46.0435 134.9431 233.6327 222.0557 322.9663 676.8381 128.6065 33.4071 49.5676 25.9599 23.4717 14.3490 0.0441 0.1643 925.2126 1.2217 50.4914 136.2187 47.8499 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