Gaussian 09 GINC-KIMIK2019 CBGUSER 000036893 EM64L-G09RevD.01 4-May-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 202.14789999999994 1 1 AuxInfo=1/0/N:15,16,14,13,12,11,8,9,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3/rA:34ONNNC3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s4;s1s8;s2s3;s5;s6;s11;s12s13;s4;s4;s7;s7;s8;s8;s9;s9;s10;s3;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1317.inp" -scrdir="/scratch/" chk=000036893.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 000036893 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 7 9 5 7 10 6 10 24 8 15 16 6 11 12 17 18 9 19 20 21 22 23 13 25 14 26 14 27 28 29 30 31 32 33 34 1.4234 1.4208 1.3798 1.4501 1.337 1.3797 1.3369 1.0163 1.4553 1.4649 1.465 1.3969 1.39 1.39 1.0962 1.0951 1.5204 1.0986 1.0978 1.0968 1.0943 1.0778 1.4023 1.0824 1.4022 1.0824 1.4113 1.0878 1.0878 1.0958 1.0961 1.0957 1.0971 1.0961 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 5 5 7 6 6 10 8 8 15 2 2 6 3 3 5 1 1 1 2 2 17 4 4 4 9 9 19 1 1 1 8 8 21 2 2 3 5 5 13 6 6 14 11 11 14 12 12 13 4 4 4 29 29 30 4 4 4 32 32 33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 7 10 10 10 24 24 15 16 16 6 11 11 5 12 12 2 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 23 23 13 25 25 14 26 26 14 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 111.5523 125.8417 109.8456 124.3128 109.8434 125.1932 124.9634 110.7158 110.7168 110.1741 106.1276 131.3471 122.5253 106.1433 131.3429 122.5138 108.8121 110.0025 110.8436 108.4892 109.9267 108.7323 110.6757 111.935 110.2384 109.6182 108.3042 105.902 108.7477 109.4821 107.104 110.4711 111.9105 109.0455 108.0401 126.4089 125.5509 115.6278 122.2978 122.0741 115.6278 121.7931 122.5791 121.8468 119.1519 119.0014 121.8586 119.1405 119.0009 110.5335 112.1383 110.6185 108.3751 106.5544 108.4251 110.3015 112.4881 111.915 107.5821 104.7827 109.4036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 7 7 10 10 5 5 5 10 10 10 5 5 7 7 10 10 24 24 6 6 24 24 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 2 2 11 11 2 2 6 6 3 3 5 5 4 4 4 19 19 19 20 20 20 5 5 25 25 6 6 26 26 11 11 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 9 9 9 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 10 10 10 10 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 2 17 18 8 21 22 6 11 6 11 1 17 18 1 17 18 3 23 3 23 5 12 5 12 2 23 2 23 9 19 20 9 19 20 29 30 31 29 30 31 32 33 34 32 33 34 3 12 3 12 13 25 13 25 14 26 14 26 1 21 22 1 21 22 1 21 22 14 27 14 27 13 28 13 28 12 28 12 28 179.7842 61.0637 -59.2206 -179.9972 -59.2113 58.8888 -179.9944 -0.0069 0.0115 179.999 90.0061 -150.3277 -31.55 -90.0006 29.6655 148.4432 -0.0199 -179.9202 179.9859 0.0856 -0.0133 179.9862 179.9816 -0.019 0.0206 179.922 -179.9742 -0.0729 -178.2344 59.1605 -58.4388 59.2702 -63.3349 179.0658 58.7972 -62.2535 176.5722 -178.3918 60.5575 -60.6168 171.2662 51.1517 -72.4976 48.4558 -71.6588 164.692 0.001 -179.9985 -179.9878 0.0126 -179.9897 -0.169 -0.004 179.8167 179.9894 0.0072 -0.0112 -179.9934 179.2637 59.0887 -62.6189 -56.7916 -176.9667 61.3258 58.3141 -61.8609 176.4315 -0.0049 179.9577 -179.8261 0.1366 0.0022 -179.9898 179.9842 -0.0078 0.0059 179.9979 -179.9568 0.0352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 44346 LenC2= 7673 LenP2D= 24897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00175 0.00229 0.00326 0.00789 0.00898 0.01352 0.01495 0.01986 0.02006 0.02012 0.02017 0.02074 0.02101 0.02147 0.02153 0.02157 0.02173 0.02232 0.02513 0.03311 0.04870 0.05663 0.05820 0.05853 0.07050 0.07061 0.07130 0.07489 0.07541 0.07952 0.08981 0.10967 0.11392 0.12415 0.13537 0.13733 0.15960 0.15992 0.15999 0.16001 0.16002 0.16008 0.16013 0.16090 0.16106 0.16119 0.16372 0.16593 0.19181 0.20512 0.21997 0.22093 0.22312 0.22633 0.22951 0.23808 0.24461 0.24702 0.24941 0.25998 0.30858 0.33881 0.33957 0.34007 0.34117 0.34148 0.34163 0.34205 0.34227 0.34289 0.34346 0.34653 0.34823 0.35067 0.35096 0.35704 0.35726 0.36253 0.36733 0.37464 0.37756 0.38607 0.39231 0.41641 0.42102 0.42167 0.43719 0.44133 0.44949 0.45139 0.46519 0.47676 0.48751 0.56347 0.56618 RFO step: Lambda=-4.21661045D-09. 1 2 0.00094241 0.00000045 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.72364 2.82324 2.68338 2.78488 2.56987 2.67296 2.57093 1.93008 2.78845 2.79237 2.79108 2.69554 2.66188 2.66260 2.09847 2.09972 2.90496 2.10747 2.08642 2.09312 2.09702 2.05302 2.66212 2.06427 2.66267 2.06644 2.69705 2.06733 2.06719 2.08587 2.11070 2.08641 2.08570 2.11197 2.08758 1.96509 2.18835 1.90029 2.19252 1.91161 2.19696 2.17462 2.00226 1.98864 1.97039 1.85878 2.29991 2.12449 1.84826 2.30525 2.12967 1.85998 1.96587 1.95466 1.88755 1.89169 1.90123 1.89819 1.97551 1.91425 1.91050 1.89574 1.86817 1.87201 1.91958 1.90731 1.91970 1.94236 1.90274 1.90563 2.18657 2.19099 2.03043 2.13079 2.12174 2.02819 2.13643 2.11856 2.12740 2.08001 2.07574 2.12607 2.07975 2.07735 1.92043 1.98026 1.90840 1.89016 1.87963 1.88202 1.91318 1.97123 1.93045 1.88587 1.87501 1.88506 -3.05758 1.15851 -0.99172 -3.11622 -1.02886 1.05929 -3.09604 0.04222 -0.01966 3.11860 1.18812 -2.97730 -0.91862 -1.87755 0.24022 2.29891 0.01806 -3.12172 3.09425 -0.04554 -0.00317 3.14044 3.13748 -0.00209 -0.00922 3.13056 3.13330 -0.01011 -2.44563 1.71015 -0.37472 1.52847 -0.59892 -2.68379 0.93146 -1.18916 2.99253 -3.03404 1.12853 -0.97297 -2.96992 1.20947 -0.90557 0.98897 -1.11483 3.05331 0.01367 -3.12970 -3.12501 0.01481 3.12878 -0.03540 -0.01656 3.10245 3.13631 -0.00268 -0.00299 3.14120 -3.08376 1.11215 -0.99840 -0.91729 -3.00456 1.16807 1.11691 -0.97037 -3.08092 0.00771 3.13995 -3.11142 0.02082 -0.00590 -3.14099 3.13313 -0.00196 0.00354 3.13864 -3.12872 0.00638 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00000 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0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00004 0.00003 2.72364 2.82334 2.68339 2.78490 2.56985 2.67297 2.57092 1.93008 2.78850 2.79241 2.79111 2.69553 2.66188 2.66259 2.09847 2.09971 2.90491 2.10747 2.08641 2.09311 2.09701 2.05302 2.66211 2.06426 2.66267 2.06644 2.69705 2.06733 2.06719 2.08587 2.11070 2.08640 2.08570 2.11196 2.08757 1.96510 2.18832 1.90030 2.19254 1.91161 2.19697 2.17461 2.00217 1.98862 1.97036 1.85877 2.29991 2.12450 1.84827 2.30525 2.12967 1.85994 1.96590 1.95469 1.88754 1.89167 1.90125 1.89821 1.97553 1.91422 1.91045 1.89575 1.86820 1.87195 1.91950 1.90731 1.91979 1.94237 1.90277 1.90562 2.18658 2.19099 2.03043 2.13078 2.12175 2.02819 2.13643 2.11856 2.12740 2.08001 2.07574 2.12607 2.07976 2.07735 1.92040 1.98025 1.90839 1.89017 1.87964 1.88204 1.91316 1.97123 1.93043 1.88590 1.87501 1.88507 -3.05816 1.15796 -0.99234 -3.11680 -1.02941 1.05873 -3.09582 0.04240 -0.01958 3.11865 1.18775 -2.97766 -0.91897 -1.87775 0.24002 2.29871 0.01804 -3.12179 3.09409 -0.04574 -0.00307 3.14049 3.13761 -0.00202 -0.00927 3.13055 3.13322 -0.01014 -2.44592 1.70990 -0.37499 1.52834 -0.59902 -2.68392 0.93182 -1.18879 2.99288 -3.03383 1.12875 -0.97276 -2.97010 1.20927 -0.90578 0.98896 -1.11484 3.05329 0.01355 -3.12976 -3.12509 0.01478 3.12886 -0.03540 -0.01653 3.10239 3.13639 -0.00264 -0.00297 3.14119 -3.08369 1.11229 -0.99837 -0.91721 -3.00442 1.16811 1.11700 -0.97021 -3.08087 0.00768 3.13991 -3.11137 0.02086 -0.00591 -3.14100 3.13315 -0.00194 0.00357 3.13866 -3.12868 0.00641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003280 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.446181e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 7 9 5 7 10 6 10 24 8 15 16 6 11 12 17 18 9 19 20 21 22 23 13 25 14 26 14 27 28 29 30 31 32 33 34 1.4413 1.494 1.42 1.4737 1.3599 1.4145 1.3605 1.0214 1.4756 1.4777 1.477 1.4264 1.4086 1.409 1.1105 1.1111 1.5372 1.1152 1.1041 1.1076 1.1097 1.0864 1.4087 1.0924 1.409 1.0935 1.4272 1.094 1.0939 1.1038 1.1169 1.1041 1.1037 1.1176 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 5 5 7 6 6 10 8 8 15 2 2 6 3 3 5 1 1 1 2 2 17 4 4 4 9 9 19 1 1 1 8 8 21 2 2 3 5 5 13 6 6 14 11 11 14 12 12 13 4 4 4 29 29 30 4 4 4 32 32 33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 7 10 10 10 24 24 15 16 16 6 11 11 5 12 12 2 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 23 23 13 25 25 14 26 26 14 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.5915 125.3833 108.8786 125.6224 109.5269 125.8767 124.5964 114.7212 113.9404 112.8949 106.5002 131.7749 121.7246 105.8977 132.0811 122.0211 106.5692 112.6361 111.994 108.1489 108.3861 108.9325 108.7584 113.1882 109.6783 109.4637 108.6178 107.0385 107.2585 109.9836 109.281 109.9905 111.2892 109.019 109.1844 125.2813 125.5343 116.335 122.0853 121.5666 116.2067 122.4087 121.3844 121.891 119.1757 118.9311 121.8147 119.1611 119.0232 110.0323 113.4604 109.3432 108.2984 107.6947 107.8318 109.6172 112.9431 110.6066 108.0526 107.43 108.0058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 7 7 10 10 5 5 5 10 10 10 5 5 7 7 10 10 24 24 6 6 24 24 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 2 2 11 11 2 2 6 6 3 3 5 5 4 4 4 19 19 19 20 20 20 5 5 25 25 6 6 26 26 11 11 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 7 7 7 9 9 9 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 10 10 10 10 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 2 17 18 8 21 22 6 11 6 11 1 17 18 1 17 18 3 23 3 23 5 12 5 12 2 23 2 23 9 19 20 9 19 20 29 30 31 29 30 31 32 33 34 32 33 34 3 12 3 12 13 25 13 25 14 26 14 26 1 21 22 1 21 22 1 21 22 14 27 14 27 13 28 13 28 12 28 12 -175.1863 66.3779 -56.8213 -178.546 -58.9493 60.6926 -177.3902 2.4191 -1.1267 178.6826 68.0741 -170.5869 -52.6329 -107.5754 13.7636 131.7176 1.035 -178.8616 177.2873 -2.6093 -0.1815 179.9342 179.7645 -0.1198 -0.5285 179.3678 179.5246 -0.5791 -140.1244 97.9846 -21.4697 87.5752 -34.3159 -153.7701 53.3687 -68.1338 171.4592 -173.8375 64.66 -55.747 -170.1636 69.2976 -51.8855 56.6637 -63.875 174.9418 0.7829 -179.3183 -179.0499 0.8488 179.2659 -2.0281 -0.949 177.757 179.6975 -0.1536 -0.1713 179.9776 -176.6863 63.7214 -57.2042 -52.5566 -172.1488 66.9255 63.9943 -55.598 -176.5237 0.4418 179.9061 -178.2715 1.1928 -0.3378 -179.9653 179.5149 -0.1126 0.2031 179.831 -179.2624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,16,14,13,12,11,8,9,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3/rA:34ONNNC3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s4;s1s8;s2s3;s5;s6;s11;s12s13;s4;s4;s7;s7;s8;s8;s9;s9;s10;s3;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336687 0.000000 4.233075 2.163765 0.000000 3.678613 5.999178 7.861713 0.000000 3.232515 1.379792 2.219608 6.808439 0.000000 4.300191 2.219422 1.379740 7.938542 1.396867 0.000000 1.423383 1.450135 3.562668 4.797678 2.519909 3.631224 0.000000 2.391419 4.724388 6.500818 1.455322 5.503691 6.569870 3.681539 0.000000 1.420829 3.616733 5.595896 2.447852 4.513777 5.669605 2.351727 1.520379 0.000000 3.182070 1.337025 1.336856 6.749283 2.223521 2.223310 2.465044 5.453998 4.458084 0.000000 3.706525 2.523841 3.553363 6.905853 1.389962 2.443586 3.149920 5.697325 4.775147 3.587221 0.000000 5.512373 3.553177 2.523763 9.065795 2.443464 1.389976 4.906280 7.688045 6.867758 3.587007 2.891327 0.000000 5.030823 3.707707 4.098948 8.156801 2.363130 2.748890 4.526017 6.933755 6.123651 4.529380 1.402261 2.459086 0.000000 5.782260 4.098734 3.707629 9.130799 2.748654 2.363123 5.233599 7.815549 7.027852 4.529200 2.458963 1.402239 1.411288 0.000000 4.793557 7.125474 8.841596 1.464899 7.866689 8.920407 6.052049 2.402526 3.754824 7.800753 7.942638 9.985095 9.104357 10.038015 0.000000 4.163009 6.345693 8.378434 1.465018 6.998712 8.264597 5.057467 2.402639 2.865497 7.300504 6.840578 9.316022 8.056361 9.188374 2.402598 0.000000 2.072457 2.076712 3.873058 4.964547 3.337990 4.247489 1.096187 4.013705 2.621810 2.610573 4.116871 5.588286 5.463530 6.067907 6.272764 5.312297 0.000000 2.081938 2.093930 4.216098 4.969389 2.696673 3.989537 1.095083 4.018235 2.619474 3.295197 2.869835 5.111597 4.253137 5.178987 6.292286 4.904651 1.780969 0.000000 2.619007 4.811866 6.524484 2.125879 5.335943 6.403556 3.957776 1.098596 2.154081 5.642181 5.344113 7.382659 6.457325 7.372941 2.677171 2.710366 4.540796 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AuxInfo=1/0/N:15,16,14,13,12,11,8,9,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3/rA:34ONNNC3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s4;s1s8;s2s3;s5;s6;s11;s12s13;s4;s4;s7;s7;s8;s8;s9;s9;s10;s3;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336775 0.000000 4.326449 2.217252 0.000000 3.740984 6.065665 8.035221 0.000000 3.062976 1.419981 2.267319 6.622991 0.000000 4.238621 2.280696 1.414469 7.863101 1.426419 0.000000 1.441287 1.473697 3.642122 4.886559 2.571297 3.710976 0.000000 2.440873 4.768871 6.641105 1.475585 5.292940 6.469290 3.755040 0.000000 1.493996 3.703010 5.778577 2.449354 4.436647 5.692354 2.442075 1.537237 0.000000 3.349296 1.359915 1.360477 7.032895 2.261715 2.266727 2.521050 5.707660 4.708008 0.000000 3.398701 2.581784 3.615433 6.448916 1.408608 2.476275 3.215637 5.227680 4.525515 3.645987 0.000000 5.397803 3.629524 2.580167 8.854336 2.480168 1.408985 4.996672 7.463353 6.820312 3.651732 2.914261 0.000000 4.727842 3.777150 4.167266 7.601918 2.393594 2.784123 4.600088 6.388464 5.849865 4.596261 1.408731 2.478421 0.000000 5.565551 4.178398 3.772275 8.708330 2.788099 2.392497 5.322561 7.397643 6.854465 4.599155 2.479083 1.409024 1.427216 0.000000 4.849520 7.174268 8.993509 1.477657 7.774533 8.915907 6.065840 2.486872 3.690017 7.999701 7.681031 9.902976 8.787003 9.816830 0.000000 4.465522 6.675890 8.722518 1.476978 7.012713 8.339240 5.518277 2.475392 3.221155 7.806223 6.549488 9.198128 7.588174 8.833035 2.462331 0.000000 2.131296 2.103426 3.939481 5.159314 3.441419 4.358678 1.110463 4.156710 2.790422 2.624937 4.266031 5.727177 5.623820 6.227720 6.224220 5.964629 0.000000 2.124009 2.106975 4.255530 5.057978 2.823782 4.095472 1.111122 4.117682 2.705568 3.275627 3.106801 5.253850 4.483195 5.375123 6.383799 5.423759 1.807866 0.000000 2.617120 4.770301 6.539133 2.171866 4.991675 6.155205 3.992863 1.115224 2.179290 5.793509 4.707010 6.983769 5.716380 6.762348 3.106311 2.628240 4.637044 4.292191 0.000000 2.695175 4.897671 6.543473 2.119803 5.527647 6.540479 4.028805 1.104085 2.160046 5.614338 5.678206 7.572226 6.815021 7.665263 2.522521 3.377449 4.273200 4.637664 1.784463 0.000000 2.142413 4.067170 6.080690 2.731656 5.059034 6.228296 2.704048 2.180397 1.107633 4.865455 5.360457 7.465601 6.730904 7.651186 3.758681 3.731088 2.589178 3.047622 3.096811 2.468421 0.000000 2.135020 4.011296 6.197783 2.699415 4.578511 5.946848 2.707624 2.198460 1.109694 5.176870 4.416354 6.996948 5.719723 6.866404 4.130537 2.962156 3.185183 2.496394 2.581988 3.095106 1.805374 0.000000 3.705430 2.176316 2.179272 7.174855 3.310840 3.315185 2.863092 5.925581 4.894991 1.086410 4.662500 4.667579 5.672046 5.674748 8.042192 8.091550 2.522488 3.701231 6.195039 5.712148 4.808967 5.466692 0.000000 5.246996 3.196129 1.021354 8.918137 3.258153 2.176503 4.572168 7.513959 6.690205 2.114708 4.561155 2.965338 4.950036 4.315822 9.805727 9.668341 4.732339 5.216932 7.433947 7.323013 6.921848 7.164344 2.572184 0.000000 3.047780 2.938094 4.458467 5.658699 2.193652 3.474828 3.044333 4.574885 3.878932 4.205940 1.092364 4.006322 2.188361 3.473796 6.965172 5.612662 4.142431 2.715963 4.048486 5.199670 4.791834 3.581506 5.113195 5.450778 0.000000 6.336187 4.476877 2.945733 9.828806 3.481102 2.198304 5.906749 8.410697 7.791177 4.217987 4.007734 1.093511 3.473375 2.187676 10.822070 10.229100 6.537250 6.226916 7.945525 8.435047 8.384739 8.026466 5.124774 2.952837 5.099722 0.000000 5.345002 4.714507 5.259891 7.801861 3.392177 3.877680 5.344360 6.706594 6.286849 5.636045 2.164231 3.453812 1.093985 2.178161 9.000109 7.587137 6.413183 5.092699 5.928366 7.241212 7.245994 6.024297 6.699994 6.040364 2.514074 4.357987 0.000000 6.603567 5.271098 4.711353 9.609852 3.881608 3.391354 6.407010 8.321914 7.859914 5.639624 3.454792 2.164273 2.179106 1.093910 10.697491 9.654959 7.320643 6.422184 7.610960 8.598169 8.693563 7.838834 6.703399 5.122515 4.359417 2.511620 2.487173 0.000000 4.798363 7.038252 8.738814 2.125853 7.781099 8.828169 5.965182 2.707080 3.762026 7.701643 7.884437 9.891697 9.039702 9.960769 1.103794 3.411604 5.965214 6.436943 3.507046 2.325503 3.596282 4.429769 7.615302 9.480233 7.276618 10.753416 9.374538 10.882440 0.000000 5.278291 7.575009 9.277337 2.178338 8.021271 9.107481 6.611104 2.876118 4.310291 8.402868 7.839608 9.982854 8.821178 9.825847 1.116936 2.818238 6.891479 6.966978 3.134548 2.822136 4.575491 4.762608 8.529684 10.075142 7.158405 10.879124 8.968527 10.636759 1.800018 0.000000 5.733017 8.054875 9.951562 2.117362 8.687408 9.877716 6.853164 3.420131 4.438044 8.907276 8.550301 10.881317 9.673429 10.760234 1.104079 2.680949 6.949889 7.066799 4.050202 3.571914 4.386552 4.708373 8.911531 10.777790 7.765024 11.823372 9.837068 11.641056 1.782744 1.794938 0.000000 5.412540 7.614905 9.706058 2.119958 8.017520 9.363343 6.373832 3.412779 4.057405 8.731030 7.560079 10.249179 8.610838 9.880083 2.691915 1.103706 6.714523 6.217443 3.703663 4.213576 4.357737 3.733810 8.950024 10.650213 6.591635 11.287135 8.578564 10.701413 3.674537 3.146465 2.436084 0.000000 4.895205 7.061607 8.993964 2.171964 7.213798 8.491571 6.065372 2.864244 3.877001 8.205545 6.620740 9.217833 7.504745 8.745479 2.804664 1.117605 6.638405 6.011323 2.609620 3.674367 4.551893 3.686485 8.585588 9.933675 5.710032 10.235117 7.399619 9.483159 3.827720 2.703143 3.118190 1.797697 0.000000 4.109837 6.138377 8.251973 2.133146 6.413141 7.795006 4.972280 2.690823 2.937031 7.354245 5.864479 8.635676 6.915252 8.216472 3.418053 1.104698 5.498742 4.689489 2.747159 3.754611 3.559555 2.327334 7.709227 9.233580 4.860701 9.697284 6.885547 9.041094 4.240630 3.840183 3.674916 1.780158 1.797964 0.000000 1.0936620 0.2065304 0.1844854 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= 189 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 44346 LenC2= 7665 LenP2D= 24837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -706.111981195343 -706.131715774728 -0.019734579384 -706.167924569943 -0.036208795215 -704.730972643497 1.436951926446 -706.332868296926 -1.601895653429 -706.342148841181 -0.009280544255 -706.357598369598 -0.015449528417 -706.358195666975 -0.000597297377 -706.358321167363 -0.000125500388 -706.358336980644 -0.000015813281 -706.358342444567 -0.000005463924 -706.358343577478 -0.000001132911 -706.358492736202 -0.000149158724 -706.358492914078 -0.000000177875 -706.358492939218 -0.000000025141 -706.358492992303 -0.000000053085 -706.358492993399 -0.000000001096 -706.358492993433 -0.000000000034 -706.358492993449 -0.000000000016 -706.358492993 19 7.040569061445e+02 -3.768379421835e+03 1.287611651503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87453579e+00 1.26459040e+00 -3.80942022e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029381691 0.004063861 0.028215543 -0.026365920 0.001816986 -0.015079500 0.015750913 0.022861225 0.010646526 -0.005972130 0.002790428 -0.005788595 -0.003369328 -0.015515236 -0.002054023 0.016960889 -0.006118557 0.006710834 -0.006852652 0.003782539 -0.001004866 0.005990460 0.009787127 0.000650003 -0.017384469 -0.003507189 -0.007728175 -0.006425102 0.018168496 0.000690662 0.002677367 -0.009083185 -0.000583366 0.005858589 -0.006236563 0.001465401 -0.006226190 -0.006951203 -0.004051716 0.009831886 0.001213142 0.004407845 -0.006473993 0.009527978 0.001389688 -0.011625321 0.001814036 -0.010902599 -0.000572508 0.007794444 -0.007570109 0.003780880 -0.006538219 -0.007523653 0.006440993 -0.012774628 0.005349062 -0.001645962 0.005280713 0.002421095 -0.007055499 0.006392150 -0.005155779 -0.005182276 -0.007572282 -0.007320374 -0.003950451 0.004394248 -0.000588020 0.002011006 0.003764577 0.001487072 -0.005250811 -0.004508119 -0.002090423 0.007140998 0.001454559 0.003292159 0.000104488 -0.004146452 -0.000504915 0.003257410 -0.002390120 0.001074267 0.001729121 0.004451840 0.003646567 0.001519738 -0.011310728 0.008388385 -0.003962259 -0.001128563 -0.003080712 -0.004882165 0.000060711 0.001726522 0.006141939 -0.012787386 0.004113163 0.004618666 0.001149368 -0.004647972 0.029381691 0.008531447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.374375111561 -706.374392130608 -0.000017019047 -706.374392081960 0.000000048649 -706.374392180711 -0.000000098751 -706.374392198909 -0.000000018198 -706.374392203087 -0.000000004178 -706.374392203335 -0.000000000249 -706.374392203368 -0.000000000032 -706.374392203 8 7.029352116861e+02 -3.742596374181e+03 1.275740337192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 17 H 1S 2S 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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1.15933 0.83108 0.82629 0.70921 0.89375 1.04299 1.08796 0.07052 0.20569 0.27444 1.17431 0.81398 0.76466 0.32763 0.85026 0.89477 0.85956 -0.05884 -0.08389 0.15700 1.17431 0.81400 0.76302 0.32954 0.94266 0.79222 0.86709 -0.02758 -0.06590 0.15858 1.17442 0.81423 0.75666 0.62906 0.72194 0.98415 0.86712 0.03151 0.16718 0.09021 1.17432 0.81421 0.73284 0.63829 0.81151 0.94057 0.88501 0.04707 0.20742 0.11682 1.17451 0.81407 0.75554 0.60713 0.68053 0.95872 0.92036 0.01802 0.20387 0.12416 1.17435 0.81428 0.78138 0.39945 0.82114 0.95046 0.80095 0.07130 0.10064 0.14273 1.17435 0.81410 0.75450 0.53950 0.93467 0.88876 0.80200 0.14642 0.01835 0.21307 1.17435 0.81415 0.75189 0.54233 0.90739 0.91080 0.80793 0.13716 0.04770 0.20850 1.17443 0.81412 0.76006 0.54869 0.87298 0.95694 0.76538 -0.00278 0.12869 0.17829 1.17444 0.81414 0.76152 0.54095 0.90430 0.92153 0.76771 0.08727 0.02553 0.18454 1.17430 0.81438 0.73507 0.68972 0.86360 0.93671 0.87369 0.15349 0.20789 0.16438 1.17429 0.81436 0.73492 0.69029 0.95093 0.81188 0.91255 0.22879 0.10652 0.18724 0.51168 0.26597 0.50895 0.25555 0.51053 0.27828 0.51374 0.25225 0.51261 0.25731 0.51505 0.27093 0.50032 0.18717 0.47733 0.14764 0.50902 0.21739 0.50837 0.22268 0.51028 0.22819 0.51023 0.22520 0.51343 0.25732 0.50911 0.28541 0.51179 0.25093 0.51171 0.24460 0.50824 0.28410 0.51538 0.27494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.263324 -0.137212 -0.377396 -0.101248 0.300545 0.252063 -0.236473 -0.368072 -0.256915 -0.056677 -0.285724 -0.302203 -0.196801 -0.181937 -0.613237 -0.611762 0.222345 0.235500 0.211186 0.234016 0.230075 0.214026 0.312516 0.375027 0.273592 0.268953 0.261525 0.264562 0.229244 0.205484 0.237286 0.243689 0.207666 0.209683 1.00000 2.49372343e+00 1.60693277e+00 -2.58432976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3384 4.0844 -0.6569 7.5690 -38.0575 -62.5046 -90.9559 11.9739 6.5601 1.3334 25.7819 1.3347 -27.1166 11.9739 6.5601 1.3334 110.8427 45.7549 -0.6071 78.9948 1.6629 65.0731 13.2009 8.1474 2.0800 4.1563 -5020.7565 -832.6613 -345.0603 41.6576 105.8260 -91.2639 26.9878 -2.8415 17.1252 -980.2955 -1090.4392 -236.2714 53.8220 41.1259 -32.5464 0 -706.3743922 6.906E-9 6.475E-6 19.1681867,0.9923061,-20.1604928,8.9023304,4.8773052,0.991328 C01 [X(C12H18N3O1)] 2.9750829 1.6099333 -0.2306032 @ 0.000017157 -0.000000466 0.000003733 0.000013050 0.000010966 -0.000004672 -0.000002765 0.000000474 -0.000005136 -0.000004180 0.000002542 -0.000021183 0.000003119 -0.000005032 0.000002302 -0.000006491 -0.000003683 0.000004014 -0.000013555 -0.000002299 -0.000001192 0.000023825 0.000009093 0.000009115 -0.000030985 -0.000004061 0.000003779 -0.000001726 -0.000005101 0.000004803 0.000004820 -0.000002066 -0.000004196 -0.000003269 -0.000000890 0.000002860 -0.000003197 0.000001553 0.000002139 0.000002202 0.000001794 0.000001678 -0.000011771 0.000003500 0.000014765 -0.000004063 -0.000017326 -0.000002588 0.000000852 -0.000001564 -0.000002396 0.000005318 -0.000000981 0.000001630 0.000002543 0.000001291 -0.000003095 -0.000003521 -0.000001337 -0.000002350 0.000007052 -0.000000665 -0.000002725 -0.000001165 -0.000000577 0.000000718 0.000000745 -0.000000187 -0.000003592 0.000000198 0.000001836 -0.000004895 0.000000358 0.000000075 0.000002761 -0.000000541 0.000000828 0.000000068 0.000000171 -0.000000264 0.000003317 -0.000000477 0.000000320 0.000001426 0.000000685 0.000001482 -0.000004041 0.000002741 0.000002413 -0.000000581 0.000002235 -0.000000923 -0.000000554 0.000000411 0.000002148 0.000001305 -0.000000334 0.000004721 -0.000000241 0.000000556 0.000002385 0.000003025 202.14789999999994 AuxInfo=1/0/N:15,16,14,13,12,11,8,9,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3/rA:34ONNNC3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s4;s1s8;s2s3;s5;s6;s11;s12s13;s4;s4;s7;s7;s8;s8;s9;s9;s10;s3;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000036893 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 1 1 AuxInfo=1/0/N:15,16,14,13,12,11,8,9,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3/rA:34ONNNC3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s4;s1s8;s2s3;s5;s6;s11;s12s13;s4;s4;s7;s7;s8;s8;s9;s9;s10;s3;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2360.inp" -scrdir="/scratch/" chk=000036893-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 000036893 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000093 0.000026 0.076954 0.029610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.688982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.5464550198 196 456 196 59 59 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,16,14,13,12,11,8,9,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3/rA:34ONNNC3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s4;s1s8;s2s3;s5;s6;s11;s12s13;s4;s4;s7;s7;s8;s8;s9;s9;s10;s3;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336775 0.000000 4.326449 2.217252 0.000000 3.740984 6.065666 8.035221 0.000000 3.062976 1.419982 2.267319 6.622991 0.000000 4.238620 2.280696 1.414469 7.863102 1.426419 0.000000 1.441287 1.473697 3.642122 4.886559 2.571298 3.710976 0.000000 2.440873 4.768871 6.641105 1.475585 5.292940 6.469290 3.755039 0.000000 1.493996 3.703011 5.778577 2.449354 4.436648 5.692354 2.442074 1.537237 0.000000 3.349295 1.359914 1.360477 7.032894 2.261715 2.266726 2.521050 5.707660 4.708007 0.000000 3.398701 2.581785 3.615433 6.448916 1.408608 2.476275 3.215638 5.227681 4.525515 3.645987 0.000000 5.397803 3.629524 2.580167 8.854335 2.480167 1.408985 4.996672 7.463353 6.820312 3.651732 2.914261 0.000000 4.727841 3.777150 4.167266 7.601918 2.393593 2.784123 4.600088 6.388464 5.849865 4.596261 1.408730 2.478421 0.000000 5.565551 4.178398 3.772275 8.708331 2.788098 2.392498 5.322561 7.397643 6.854465 4.599155 2.479083 1.409024 1.427217 0.000000 4.849519 7.174268 8.993508 1.477656 7.774533 8.915906 6.065840 2.486872 3.690017 7.999701 7.681031 9.902975 8.787002 9.816830 0.000000 4.465521 6.675890 8.722517 1.476978 7.012712 8.339239 5.518277 2.475391 3.221154 7.806222 6.549488 9.198127 7.588173 8.833035 2.462331 0.000000 2.131295 2.103426 3.939480 5.159314 3.441419 4.358677 1.110462 4.156709 2.790421 2.624936 4.266031 5.727176 5.623819 6.227720 6.224219 5.964628 0.000000 2.124009 2.106974 4.255530 5.057978 2.823782 4.095471 1.111122 4.117683 2.705568 3.275626 3.106802 5.253850 4.483194 5.375123 6.383799 5.423759 1.807866 0.000000 2.617120 4.770302 6.539133 2.171866 4.991676 6.155205 3.992863 1.115224 2.179290 5.793508 4.707011 6.983769 5.716380 6.762349 3.106311 2.628239 4.637044 4.292191 0.000000 2.695175 4.897672 6.543473 2.119803 5.527647 6.540479 4.028805 1.104085 2.160047 5.614338 5.678207 7.572226 6.815022 7.665264 2.522520 3.377448 4.273200 4.637664 1.784463 0.000000 2.142413 4.067170 6.080690 2.731657 5.059034 6.228295 2.704047 2.180396 1.107633 4.865454 5.360457 7.465601 6.730903 7.651186 3.758681 3.731087 2.589177 3.047622 3.096810 2.468421 0.000000 2.135020 4.011296 6.197783 2.699415 4.578512 5.946848 2.707624 2.198461 1.109694 5.176870 4.416355 6.996947 5.719722 6.866404 4.130537 2.962156 3.185183 2.496394 2.581988 3.095106 1.805374 0.000000 3.705431 2.176316 2.179272 7.174855 3.310841 3.315185 2.863092 5.925581 4.894991 1.086411 4.662501 4.667579 5.672047 5.674748 8.042192 8.091549 2.522488 3.701231 6.195039 5.712149 4.808967 5.466692 0.000000 5.246996 3.196129 1.021354 8.918137 3.258154 2.176503 4.572168 7.513959 6.690205 2.114708 4.561155 2.965338 4.950036 4.315822 9.805727 9.668340 4.732339 5.216931 7.433947 7.323013 6.921848 7.164344 2.572184 0.000000 3.047779 2.938095 4.458468 5.658699 2.193652 3.474828 3.044333 4.574885 3.878932 4.205940 1.092365 4.006322 2.188361 3.473796 6.965171 5.612661 4.142431 2.715963 4.048485 5.199670 4.791833 3.581506 5.113195 5.450778 0.000000 6.336188 4.476877 2.945733 9.828806 3.481102 2.198304 5.906749 8.410697 7.791177 4.217987 4.007734 1.093512 3.473375 2.187676 10.822070 10.229099 6.537250 6.226915 7.945525 8.435047 8.384739 8.026466 5.124775 2.952837 5.099722 0.000000 5.345002 4.714508 5.259892 7.801862 3.392177 3.877681 5.344360 6.706594 6.286850 5.636045 2.164231 3.453812 1.093985 2.178161 9.000109 7.587137 6.413183 5.092699 5.928367 7.241213 7.245994 6.024297 6.699995 6.040364 2.514075 4.357988 0.000000 6.603567 5.271098 4.711354 9.609852 3.881608 3.391354 6.407010 8.321914 7.859914 5.639624 3.454791 2.164273 2.179106 1.093909 10.697491 9.654958 7.320642 6.422183 7.610960 8.598169 8.693562 7.838833 6.703399 5.122515 4.359417 2.511620 2.487173 0.000000 4.798363 7.038252 8.738813 2.125853 7.781099 8.828169 5.965181 2.707080 3.762026 7.701642 7.884438 9.891697 9.039702 9.960769 1.103795 3.411604 5.965214 6.436943 3.507045 2.325502 3.596283 4.429770 7.615301 9.480233 7.276617 10.753416 9.374539 10.882440 0.000000 5.278291 7.575009 9.277337 2.178337 8.021271 9.107481 6.611104 2.876118 4.310291 8.402867 7.839608 9.982853 8.821177 9.825847 1.116936 2.818238 6.891478 6.966978 3.134548 2.822136 4.575490 4.762609 8.529684 10.075143 7.158404 10.879124 8.968527 10.636759 1.800018 0.000000 5.733017 8.054875 9.951562 2.117361 8.687409 9.877716 6.853164 3.420131 4.438044 8.907276 8.550301 10.881317 9.673429 10.760235 1.104080 2.680949 6.949889 7.066800 4.050202 3.571914 4.386553 4.708374 8.911531 10.777791 7.765024 11.823373 9.837068 11.641056 1.782745 1.794937 0.000000 5.412540 7.614905 9.706058 2.119958 8.017520 9.363343 6.373833 3.412779 4.057405 8.731029 7.560080 10.249179 8.610838 9.880084 2.691915 1.103707 6.714522 6.217443 3.703662 4.213576 4.357737 3.733811 8.950024 10.650214 6.591634 11.287135 8.578564 10.701413 3.674538 3.146465 2.436084 0.000000 4.895204 7.061607 8.993964 2.171965 7.213798 8.491571 6.065372 2.864244 3.877001 8.205544 6.620739 9.217832 7.504744 8.745479 2.804664 1.117606 6.638404 6.011323 2.609620 3.674367 4.551893 3.686485 8.585588 9.933675 5.710031 10.235117 7.399618 9.483158 3.827720 2.703144 3.118190 1.797697 0.000000 4.109837 6.138378 8.251973 2.133146 6.413141 7.795006 4.972280 2.690823 2.937031 7.354245 5.864479 8.635676 6.915252 8.216472 3.418053 1.104698 5.498741 4.689490 2.747159 3.754611 3.559555 2.327334 7.709227 9.233580 4.860700 9.697285 6.885548 9.041094 4.240630 3.840182 3.674915 1.780158 1.797964 0.000000 C12H18N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,16,14,13,12,11,8,9,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3/rA:34ONNNC3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s4;s1s8;s2s3;s5;s6;s11;s12s13;s4;s4;s7;s7;s8;s8;s9;s9;s10;s3;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0936619 0.2065304 0.1844854 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= 44346 LenC2= 7665 LenP2D= 24837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -706.136777535538 -706.155958488079 -0.019180952541 -706.196022239343 -0.040063751264 -704.758649771542 1.437372467801 -706.350521995194 -1.591872223652 -706.357400100565 -0.006878105371 -706.373858813853 -0.016458713288 -706.374369376529 -0.000510562676 -706.374461716878 -0.000092340350 -706.374475320796 -0.000013603918 -706.374476824222 -0.000001503426 -706.374410226508 0.000066597714 -706.374409310047 0.000000916461 -706.374410604471 -0.000001294423 -706.374410604340 0.000000000131 -706.374410622321 -0.000000017981 -706.374410623277 -0.000000000956 -706.374410623374 -0.000000000097 -706.374410623377 -0.000000000003 -706.374410623405 -0.000000000028 -706.374410623 20 7.029351084849e+02 -3.742596286046e+03 1.275740311918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203081. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 8.91D+03 9.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 3.44D+02 5.53D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 1.25D+00 1.24D-01. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.45D-04 1.49D-03. 58 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.86D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 9.40D-13 7.68D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 3.95D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.124 13.081 168.244 -10.979 -2.371 98.277 755.923 83.124 350.975 -44.176 -9.070 165.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1862.100S Thu May 4 19:57:40 2017 -18.90189 -14.24604 -14.24347 -14.07765 -10.16789 -10.14126 -10.11559 -10.11144 -10.06286 -10.06099 -10.05487 -10.05230 -10.05153 -10.01637 -9.99148 -9.98764 -1.14434 -1.08087 -1.01934 -0.93419 -0.92193 -0.85077 -0.84001 -0.83072 -0.77374 -0.74412 -0.73483 -0.71724 -0.71003 -0.67861 -0.66237 -0.62908 -0.62100 -0.61226 -0.60420 -0.59413 -0.56437 -0.56186 -0.55051 -0.54246 -0.53814 -0.52008 -0.49827 -0.48856 -0.47549 -0.47026 -0.46580 -0.46131 -0.45874 -0.44459 -0.42472 -0.41318 -0.40423 -0.40001 -0.39699 -0.37461 -0.36731 -0.34371 -0.24601 -0.23245 -0.17526 -0.17283 -0.10893 -0.07832 -0.07244 -0.06253 -0.04696 -0.04268 -0.03575 -0.02332 -0.02066 0.00049 0.00967 0.01548 0.01911 0.02113 0.03075 0.03296 0.03487 0.04351 0.04957 0.05355 0.06559 0.06942 0.07497 0.08379 0.09329 0.09959 0.10246 0.10868 0.11465 0.12153 0.12318 0.12588 0.13232 0.13814 0.14881 0.15177 0.15777 0.16598 0.17065 0.18493 0.19053 0.19423 0.20051 0.20414 0.21978 0.22596 0.22880 0.23082 0.24154 0.24718 0.25290 0.25807 0.26398 0.27089 0.27192 0.28344 0.28540 0.28760 0.29549 0.30235 0.32228 0.33683 0.34741 0.36626 0.37336 0.39532 0.40884 0.43751 0.45774 0.47265 0.47977 0.48229 0.50407 0.51621 0.56548 0.56795 0.59825 0.62659 0.65206 0.67047 0.68095 0.69918 0.72195 0.74448 0.77570 0.77864 0.77981 0.79056 0.80099 0.81459 0.81833 0.84279 0.85594 0.88067 0.90940 0.92516 0.92919 0.94319 0.97011 0.98077 0.98697 1.00491 1.01804 1.03063 1.04451 1.04660 1.06446 1.08050 1.09882 1.10488 1.13853 1.15677 1.24242 1.29448 1.32027 1.32739 1.35526 1.63795 22.13554 22.27553 22.33078 22.39085 22.40326 22.42681 22.45681 22.49093 22.51026 22.51895 22.53265 22.61816 31.28651 31.33336 31.42350 41.39950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.263289 -0.137230 -0.377376 -0.101277 0.300582 0.251948 -0.236482 -0.368043 -0.256980 -0.056652 -0.285732 -0.302175 -0.196793 -0.181911 -0.613261 -0.611707 0.222375 0.235486 0.211176 0.234021 0.230072 0.214044 0.312484 0.375033 0.273601 0.268962 0.261528 0.264552 0.229252 0.205495 0.237293 0.243676 0.207658 0.209670 1.00000 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 O N N N C C C C C C C C C C C C -0.263289 -0.137230 -0.002343 -0.101277 0.300582 0.251948 0.221378 0.077154 0.187136 0.255832 -0.012132 -0.033213 0.064735 0.082642 0.058780 0.049298 1.00000 -3.06642579e+00 -1.43509838e+00 -1.84753008e-01 3.61124077e+02 1.30806411e+01 1.68244075e+02 -1.09786675e+01 -2.37138772e+00 9.82768969e+01 -8.0165 -0.8160 -0.0001 0.0003 0.0004 5.1799 12.2857 19.8630 37.1279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2173 19.8017 37.1199 57.6362 78.5414 105.4525 121.1166 177.5460 200.6463 214.6402 218.2797 242.1346 264.6857 290.4196 361.7305 399.2066 415.8372 423.4310 460.6414 484.5081 533.5472 566.9394 592.5427 630.3497 689.7990 742.6202 756.2433 763.9157 766.2078 799.3809 814.3276 828.5057 862.8174 876.9714 909.9544 956.5257 1001.9244 1010.5763 1016.9339 1035.0068 1038.9606 1043.4546 1054.9124 1076.6495 1088.9092 1089.2213 1124.2414 1131.7051 1156.8402 1157.1962 1177.6556 1192.5509 1239.5171 1250.1123 1271.3726 1275.8347 1289.7678 1304.3328 1321.3516 1345.7257 1368.8414 1404.9537 1405.9306 1423.4495 1425.5218 1445.6514 1458.5619 1461.4973 1467.3603 1472.1998 1475.2031 1480.3361 1482.0551 1489.2044 1495.1593 1538.4774 1617.2436 1629.3019 2880.6362 2888.7376 2908.8627 2949.8671 2965.5712 2998.5170 3030.2842 3032.4362 3033.3985 3063.3410 3085.0116 3090.2563 3161.4902 3170.7954 3183.0665 3193.1772 3264.4173 3578.3922 3.0989 3.5183 3.9064 3.3990 2.4718 3.6671 3.4654 3.7319 1.1304 1.2223 3.6787 2.7873 2.5542 4.1015 2.7848 3.0027 2.8918 2.5748 3.4427 3.6709 6.0250 3.4780 4.2062 4.2719 1.1722 4.6876 4.4806 1.2856 5.2364 1.3842 2.5257 1.5274 1.4155 5.4103 7.3185 1.3669 1.3513 2.1030 5.8395 2.1675 1.5780 2.1987 1.6150 2.9720 3.0443 1.3024 1.5683 1.5257 1.3156 1.2684 1.1728 1.1777 2.3663 1.6970 1.4734 2.6139 1.3482 2.8958 1.4067 1.6810 1.3320 2.9972 1.3902 3.5884 1.1896 1.1505 2.4138 1.0481 1.0996 1.0671 1.0553 1.2011 1.1566 1.0558 1.9253 4.2218 7.1419 7.1278 1.0546 1.0554 1.0687 1.0544 1.0568 1.1092 1.0789 1.0994 1.0768 1.0968 1.1008 1.1009 1.0881 1.0917 1.0970 1.1002 1.1022 1.0833 0.0002 0.0008 0.0032 0.0067 0.0090 0.0240 0.0300 0.0693 0.0268 0.0332 0.1033 0.0963 0.1054 0.2038 0.2147 0.2819 0.2946 0.2720 0.4304 0.5077 1.0105 0.6586 0.8701 1.0001 0.3286 1.5231 1.5098 0.4420 1.8112 0.5211 0.9868 0.6177 0.6209 2.4516 3.5704 0.7369 0.7992 1.2654 3.5580 1.3680 1.0036 1.4105 1.0589 2.0298 2.1268 0.9104 1.1679 1.1513 1.0373 1.0008 0.9583 0.9868 2.1420 1.5625 1.4032 2.5068 1.3213 2.9027 1.4471 1.7937 1.4705 3.4857 1.6191 4.2839 1.4243 1.4166 3.0255 1.3190 1.3950 1.3626 1.3531 1.5508 1.4967 1.3795 2.5358 5.8874 11.0057 11.1483 5.1561 5.1890 5.3280 5.4059 5.4761 5.8757 5.8370 5.9566 5.8379 6.0640 6.1724 6.1942 6.4077 6.4668 6.5487 6.6095 6.9202 8.1728 0.8774 0.0865 0.7177 4.6529 8.8548 8.6106 1.4046 4.2526 0.4115 0.9596 13.3690 1.1498 24.5640 2.4714 14.4677 1.0289 12.2776 1.7891 4.3868 0.4228 3.2162 2.4401 0.8406 6.3766 103.9621 1.3583 1.8771 142.9929 8.0917 10.9989 16.9381 0.2589 0.7076 0.3759 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