Gaussian 09 GINC-KIMIK2026 CBGUSER 000296246 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.20309999999984 0 1 AuxInfo=1/0/N:20,15,19,14,17,12,11,16,18,13,9,10,8,7,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;;;s3;s4s11;s2s6s11;s2s12;s5s14;s6s9;s8s16;s1s10s17;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11997.inp" -scrdir="/scratch/" chk=000296246.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296246 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 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 19 20 20 20 18 20 13 14 11 27 12 28 15 29 7 13 16 8 17 16 19 18 19 12 13 21 14 22 23 15 24 25 26 17 18 30 31 32 33 1.7335 1.7974 1.4222 1.4617 1.4267 0.984 1.414 0.992 1.4279 0.9811 1.3939 1.4916 1.4024 1.281 1.4118 1.3697 1.3556 1.3503 1.3841 1.5538 1.552 1.1114 1.5474 1.1179 1.1214 1.5383 1.1094 1.1034 1.1103 1.4516 1.4133 1.1045 1.0995 1.0997 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 13 11 12 15 7 7 13 6 7 16 18 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 6 6 11 2 2 2 12 12 15 5 5 5 14 14 25 6 6 9 8 8 16 1 1 10 9 9 10 1 1 1 31 31 32 1 2 3 4 5 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 14 27 28 29 13 16 16 8 17 19 19 12 13 21 13 21 21 11 14 22 14 22 22 6 11 23 11 23 23 12 15 24 15 24 24 14 25 26 25 26 26 9 17 17 16 18 18 10 17 17 10 30 30 31 32 33 32 33 33 104.6789 111.3176 110.2704 111.8386 110.8088 124.0158 107.8018 127.6821 111.8465 108.798 113.6105 119.2345 111.5336 103.6691 109.9402 104.9522 112.0078 114.3939 111.0957 111.8539 103.3763 105.4337 113.0228 112.2452 107.1646 107.9813 106.1947 110.5466 109.3458 115.2152 107.6694 104.2139 106.0591 112.9429 112.0818 113.1535 110.3861 110.5398 103.4675 111.6655 111.2277 109.2581 131.541 104.3854 124.0566 107.1522 136.1668 116.6806 120.9037 119.4296 119.6666 126.7492 117.287 115.9638 112.1205 112.1063 108.0402 107.0043 108.7485 108.734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 20 20 18 18 18 14 14 14 13 13 13 27 27 27 28 28 28 29 29 29 13 16 7 7 7 16 16 16 7 7 13 13 6 7 7 19 19 16 16 19 19 18 18 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 22 22 22 2 2 2 12 12 12 24 24 24 6 6 9 9 8 8 16 16 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 20 20 20 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 7 7 13 13 13 13 13 13 16 16 16 16 8 17 17 16 16 19 19 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 10 17 31 32 33 6 11 23 12 15 24 12 13 21 11 14 22 14 25 26 8 8 2 11 23 2 11 23 9 17 9 17 17 16 18 6 17 10 30 1 17 9 30 4 14 22 4 14 22 4 14 22 2 6 23 2 6 23 2 6 23 2 15 24 2 15 24 2 15 24 5 25 26 5 25 26 5 25 26 8 18 8 18 1 10 1 10 0.0177 -179.9029 60.3808 -60.0057 -179.7992 103.0347 -16.0722 -140.1739 9.2043 129.3847 -110.9456 72.4688 -175.1093 -52.3996 -57.9805 59.5389 -179.4885 -66.3439 57.7001 174.5659 173.748 1.3225 -72.8873 44.5525 172.4159 97.9881 -144.5721 -16.7088 -179.6782 -1.1733 8.2572 -173.2379 -0.8522 0.0717 179.8301 178.7683 0.5164 -0.2386 179.7816 -179.7571 0.1633 -0.0961 179.8839 -137.3694 101.2707 -21.6884 111.0183 -10.3416 -133.3008 -13.6635 -135.0234 102.0174 -100.9585 142.1052 17.5272 16.1665 -100.7698 134.6522 139.3274 22.3911 -102.187 -119.4266 126.0742 -3.1605 1.439 -113.0602 117.7051 124.8935 10.3943 -118.8404 -162.3296 74.2773 -48.0689 -45.7637 -169.1568 68.4971 82.9189 -40.4743 -162.8204 0.6997 -179.113 179.349 -0.4637 0.2727 -179.6489 -179.9857 0.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57749 LenC2= 9551 LenP2D= 30549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.83D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00284 0.00405 0.00590 0.00788 0.00913 0.01119 0.01253 0.01291 0.01612 0.01667 0.01721 0.01873 0.02086 0.02130 0.02270 0.02759 0.03450 0.03603 0.04138 0.04911 0.05004 0.05270 0.05401 0.05468 0.05898 0.06118 0.06365 0.06669 0.07305 0.07826 0.08238 0.10029 0.10458 0.10570 0.11541 0.13569 0.13810 0.14135 0.15844 0.15998 0.16000 0.16022 0.16105 0.16481 0.17413 0.18658 0.19468 0.20434 0.22071 0.23190 0.23327 0.24282 0.24913 0.24997 0.25010 0.25203 0.25268 0.26883 0.27258 0.28710 0.29803 0.30740 0.31499 0.31575 0.31903 0.32470 0.32640 0.32713 0.33220 0.33315 0.33709 0.33730 0.33884 0.35013 0.35323 0.37512 0.40321 0.41103 0.42007 0.42101 0.42766 0.44536 0.45609 0.46813 0.48713 0.49586 0.50633 0.51026 0.52602 0.53629 0.55286 0.63963 RFO step: Lambda=-2.27217616D-07. 1 2 0.00095686 0.00000066 0.00000054 0.00000033 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.39619 3.55886 2.75509 2.84119 2.77338 1.87126 2.74797 1.90316 2.77852 1.87187 2.68478 2.79494 2.60488 2.53204 2.64830 2.57836 2.57273 2.57235 2.60140 2.94922 2.92505 2.09149 2.92560 2.08389 2.08440 2.91387 2.09001 2.09391 2.08026 2.70143 2.69490 2.06631 2.07546 2.07533 2.07977 1.74688 1.91609 1.90477 1.90775 1.91032 2.11877 1.90600 2.25435 1.90393 1.87480 1.95152 2.07985 1.96939 1.82149 1.94914 1.81587 1.93230 1.96954 1.96285 1.98268 1.83899 1.80107 1.95339 1.92825 1.91715 1.86827 1.90853 1.96484 1.85407 1.95102 1.85902 1.87251 1.87077 1.99389 1.91688 1.94416 1.93746 1.95240 1.84025 1.91226 1.91874 1.90125 2.25464 1.82801 2.20046 1.91199 2.33629 2.03490 2.10510 2.10887 2.06921 2.23042 2.03272 2.02005 1.91391 1.91325 1.83404 1.91822 1.94121 1.94144 0.00148 -3.13909 1.06934 -1.03803 -3.12591 1.95231 -0.18603 -2.30261 -0.16003 1.98214 -2.21113 1.07427 3.03444 -1.11571 -0.82791 1.20983 -2.96035 -1.16793 0.97403 3.03812 3.06150 0.00827 -1.23072 0.84935 2.99017 1.80317 -2.39995 -0.25913 -3.13759 -0.00864 0.10132 -3.05291 -0.00406 -0.00137 3.13611 3.13052 0.00405 -0.00271 3.14050 -3.13857 0.00202 -0.00021 3.13978 -2.70899 1.43072 -0.64269 1.61057 -0.53290 -2.60631 -0.50994 -2.65341 1.55636 -1.61523 2.55964 0.47428 0.45285 -1.65547 2.54235 2.54838 0.44006 -1.64530 -1.69885 2.52037 0.32148 0.43135 -1.63261 2.45168 2.52215 0.45818 -1.74071 -3.13852 0.97967 -1.10919 -1.08225 3.03594 0.94708 1.10230 -1.06270 3.13163 0.00627 -3.13200 3.13574 -0.00253 0.00255 -3.13803 3.13981 -0.00078 -0.00002 -0.00001 0.00005 -0.00002 0.00007 -0.00002 -0.00007 -0.00009 0.00001 0.00000 0.00007 -0.00005 0.00002 -0.00010 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00009 -0.00001 0.00011 0.00000 -0.00011 -0.00005 0.00008 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00010 0.00005 0.00013 0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00006 0.00009 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 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-0.00023 -0.00011 -0.00020 -0.00025 -0.00013 -0.00021 -0.00026 -0.00013 0.00000 0.00001 0.00015 0.00000 0.00001 0.00015 0.00006 0.00007 0.00021 0.00039 0.00045 0.00036 0.00042 0.00048 0.00039 0.00034 0.00041 0.00032 -0.00031 -0.00030 -0.00026 -0.00039 -0.00038 -0.00033 -0.00033 -0.00032 -0.00027 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00012 -0.00017 0.00026 -0.00018 -0.00004 -0.00006 -0.00011 -0.00021 0.00003 -0.00005 0.00018 -0.00035 0.00002 -0.00021 0.00001 -0.00006 -0.00004 0.00000 -0.00001 -0.00003 0.00006 -0.00004 0.00000 -0.00004 -0.00005 0.00008 -0.00003 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00003 -0.00046 0.00000 0.00018 0.00000 -0.00019 -0.00012 0.00020 0.00007 -0.00001 0.00001 0.00021 0.00000 0.00000 -0.00006 -0.00014 -0.00028 0.00008 -0.00006 0.00007 0.00018 0.00003 -0.00015 -0.00001 -0.00010 0.00011 0.00017 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00006 0.00003 0.00017 -0.00002 0.00008 -0.00012 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-0.00018 -0.00025 -0.00044 0.00092 -0.00099 0.00032 0.00009 -0.00079 0.00111 0.00013 0.00010 0.00007 -0.00012 -0.00015 -0.00019 0.00007 0.00004 0.00000 -0.00040 -0.00027 -0.00040 -0.00031 -0.00018 -0.00031 -0.00041 -0.00027 -0.00040 0.00078 0.00081 0.00073 0.00055 0.00058 0.00050 0.00073 0.00077 0.00069 -0.00007 -0.00007 0.00011 -0.00013 -0.00012 0.00006 -0.00012 -0.00012 0.00006 -0.00023 -0.00027 -0.00008 -0.00012 0.00002 0.00025 0.00007 0.00030 3.39604 3.55868 2.75526 2.84105 2.77347 1.87121 2.74782 1.90294 2.77854 1.87185 2.68489 2.79468 2.60492 2.53180 2.64833 2.57828 2.57268 2.57237 2.60140 2.94918 2.92511 2.09143 2.92558 2.08385 2.08434 2.91394 2.08998 2.09392 2.08024 2.70139 2.69498 2.06630 2.07549 2.07536 2.07980 1.74691 1.91609 1.90469 1.90743 1.91030 2.11913 1.90600 2.25401 1.90383 1.87500 1.95159 2.07986 1.96940 1.82173 1.94908 1.81583 1.93230 1.96940 1.96260 1.98282 1.83898 1.80107 1.95356 1.92820 1.91705 1.86829 1.90849 1.96482 1.85415 1.95109 1.85897 1.87250 1.87078 1.99392 1.91682 1.94424 1.93771 1.95237 1.84034 1.91207 1.91863 1.90125 2.25465 1.82804 2.20043 1.91187 2.33638 2.03493 2.10521 2.10881 2.06917 2.23040 2.03278 2.02001 1.91398 1.91333 1.83411 1.91813 1.94115 1.94138 0.00133 -3.13900 1.06929 -1.03806 -3.12595 1.95288 -0.18538 -2.30203 -0.16077 1.98139 -2.21179 1.07470 3.03496 -1.11524 -0.82742 1.21024 -2.95992 -1.16994 0.97193 3.03606 3.06101 0.00751 -1.22985 0.85014 2.99109 1.80441 -2.39878 -0.25783 -3.13716 -0.00805 0.10138 -3.05269 -0.00347 -0.00160 3.13592 3.13027 0.00361 -0.00179 3.13951 -3.13825 0.00211 -0.00099 3.14089 -2.70886 1.43083 -0.64262 1.61045 -0.53305 -2.60650 -0.50987 -2.65337 1.55636 -1.61563 2.55937 0.47388 0.45254 -1.65564 2.54204 2.54797 0.43979 -1.64570 -1.69807 2.52118 0.32221 0.43190 -1.63203 2.45218 2.52288 0.45895 -1.74002 -3.13859 0.97960 -1.10908 -1.08237 3.03582 0.94714 1.10218 -1.06281 3.13169 0.00604 -3.13227 3.13567 -0.00265 0.00257 -3.13779 3.13988 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000025 0.004306 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.443027e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 19 20 20 20 18 20 13 14 11 27 12 28 15 29 7 13 16 8 17 16 19 18 19 12 13 21 14 22 23 15 24 25 26 17 18 30 31 32 33 1.7972 1.8833 1.4579 1.5035 1.4676 0.9902 1.4542 1.0071 1.4703 0.9906 1.4207 1.479 1.3784 1.3399 1.4014 1.3644 1.3614 1.3612 1.3766 1.5607 1.5479 1.1068 1.5482 1.1027 1.103 1.542 1.106 1.1081 1.1008 1.4295 1.4261 1.0934 1.0983 1.0982 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 18 13 11 12 15 7 7 13 6 7 16 18 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 6 6 11 2 2 2 12 12 15 5 5 5 14 14 25 6 6 9 8 8 16 1 1 10 9 9 10 1 1 1 31 31 32 1 2 3 4 5 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 14 27 28 29 13 16 16 8 17 19 19 12 13 21 13 21 21 11 14 22 14 22 22 6 11 23 11 23 23 12 15 24 15 24 24 14 25 26 25 26 26 9 17 17 16 18 18 10 17 17 10 30 30 31 32 33 32 33 33 100.0888 109.784 109.1354 109.306 109.4532 121.3964 109.2058 129.1649 109.0874 107.4182 111.814 119.1668 112.8377 104.3639 111.6773 104.0419 110.7126 112.8464 112.4629 113.5994 105.3662 103.1939 111.9208 110.4804 109.8446 107.0442 109.3509 112.5771 106.2305 111.7851 106.5142 107.2871 107.1871 114.2416 109.8291 111.3919 111.0083 111.8645 105.4388 109.5642 109.9356 108.9337 129.1816 104.737 126.0772 109.5491 133.8594 116.5911 120.6136 120.8294 118.557 127.7935 116.4663 115.7401 109.6589 109.6209 105.0827 109.906 111.2232 111.2366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 20 20 18 18 18 14 14 14 13 13 13 27 27 27 28 28 28 29 29 29 13 16 7 7 7 16 16 16 7 7 13 13 6 7 7 19 19 16 16 19 19 18 18 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 22 22 22 2 2 2 12 12 12 24 24 24 6 6 9 9 8 8 16 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 18 18 20 20 20 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 7 7 13 13 13 13 13 13 16 16 16 16 8 17 17 16 16 19 19 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 10 17 31 32 33 6 11 23 12 15 24 12 13 21 11 14 22 14 25 26 8 8 2 11 23 2 11 23 9 17 9 17 17 16 18 6 17 10 30 1 17 9 30 4 14 22 4 14 22 4 14 22 2 6 23 2 6 23 2 6 23 2 15 24 2 15 24 2 15 24 5 25 26 5 25 26 5 25 26 8 18 8 18 1 10 1 0.0846 -179.8566 61.2685 -59.4749 -179.1014 111.8589 -10.6587 -131.9296 -9.1688 113.5681 -126.6884 61.551 173.8606 -63.9254 -47.4359 69.3179 -169.6155 -66.9176 55.8077 174.0715 175.4108 0.4741 -70.5148 48.664 171.3239 103.3142 -137.5069 -14.847 -179.7707 -0.4949 5.8052 -174.919 -0.2328 -0.0784 179.6858 179.3656 0.2322 -0.1553 179.9373 -179.827 0.1156 -0.0118 179.8961 -155.2137 81.9743 -36.8236 92.279 -30.5329 -149.3308 -29.2175 -152.0294 89.1727 -92.5456 146.6568 27.1742 25.9463 -94.8512 145.6661 146.0114 25.2139 -94.2688 -97.3368 144.4065 18.4194 24.7147 -93.5419 140.4709 144.5085 26.2519 -99.7353 -179.8238 56.1309 -63.5521 -62.0081 173.9465 54.2636 63.1573 -60.888 179.429 0.3594 -179.4504 179.6648 -0.145 0.1463 -179.7961 179.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.20309999999984 AuxInfo=1/0/N:20,15,19,14,17,12,11,16,18,13,9,10,8,7,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;;;s3;s4s11;s2s6s11;s2s12;s5s14;s6s9;s8s16;s1s10s17;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.937690 0.000000 8.405127 3.144071 0.000000 7.724942 3.434482 3.573187 0.000000 10.136032 3.625990 4.358812 3.620640 0.000000 4.966904 2.345154 3.570664 3.736036 5.618309 0.000000 4.560964 3.082135 4.330147 3.254809 5.807133 1.393892 0.000000 3.326279 4.136462 5.500963 4.403623 6.997410 2.216485 1.281002 0.000000 4.589668 3.942241 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5.711996 8.428782 0.000000 8.961639 3.338555 2.668758 2.044626 2.625416 4.327565 4.315488 5.635738 6.517603 8.390440 2.221870 1.102747 3.384776 2.192609 2.651173 5.689205 6.357340 7.771917 7.804771 10.543896 2.770411 0.000000 6.773351 2.099506 2.422387 4.287137 5.192309 2.077519 3.394038 4.320379 2.760607 5.118021 2.209031 3.370284 1.103015 3.239127 3.881487 2.672072 4.011666 5.092445 4.119629 7.833482 2.818224 4.159797 0.000000 7.964595 2.113388 4.181377 2.550466 2.789466 3.791492 3.687199 4.831393 5.869987 7.502670 3.320574 2.186700 3.182840 1.105987 2.201109 4.990459 5.514486 6.851527 7.035481 9.516777 4.107861 2.800961 4.087800 0.000000 9.639412 2.654975 4.147110 4.633668 2.145488 5.047245 5.569320 6.734507 6.442252 8.516622 4.146798 3.536917 3.878762 2.179371 1.108051 6.056821 7.009882 8.234807 7.693338 10.935049 5.229073 3.730351 4.210902 2.543638 0.000000 9.689554 2.719797 2.610956 4.206700 2.058019 4.726365 5.377448 6.656699 6.178091 8.439797 3.067337 2.806203 3.311065 2.178749 1.100824 5.832272 6.912358 8.193657 7.524102 10.993160 4.133947 2.745186 3.522349 3.106174 1.797541 0.000000 9.244590 3.892988 0.990230 3.886258 4.098970 4.439351 5.023563 6.255318 5.935963 8.089225 2.021684 2.722508 3.263281 3.577780 3.641217 5.529041 6.533451 7.800189 7.241473 10.559593 2.435504 2.480011 3.403643 4.597182 4.591692 2.913790 0.000000 6.351247 3.130340 4.036812 1.007107 4.756688 2.729887 1.859500 3.001609 5.199349 6.393874 2.609550 2.024161 2.927520 2.785112 4.256583 3.969978 4.066906 5.467643 6.223001 8.077986 2.570048 2.888934 4.008916 2.744800 4.951098 4.665335 4.350921 0.000000 10.567823 4.067681 4.926483 4.151426 0.990553 6.106608 6.136009 7.365513 8.065305 9.959762 4.725335 3.451244 5.088723 2.725230 2.028093 7.357461 8.043081 9.399090 9.329687 12.109318 5.603797 3.134253 5.756330 2.622038 2.397320 2.889918 4.952022 4.829572 0.000000 4.848986 5.979080 6.904940 7.970007 9.658690 4.531937 5.517004 5.179877 2.091891 2.097159 6.492366 7.627826 5.241281 7.417521 8.259889 3.254554 3.807088 3.324008 1.093445 4.702966 6.512324 8.593834 4.672295 7.858833 8.244769 8.058822 7.815762 7.217210 10.042316 0.000000 2.478829 8.591644 9.658958 9.273752 12.214643 6.456289 6.511095 5.374862 5.186729 2.801612 8.745190 9.611309 7.797977 9.745337 11.021216 5.237063 4.381228 3.005577 4.050852 1.098286 8.333538 10.637591 7.755641 9.855910 11.170515 11.068583 10.410395 8.311909 12.401456 4.370434 0.000000 2.478263 8.272277 9.877817 9.300351 11.945357 6.444361 6.503451 5.368443 5.163688 2.773261 8.915422 9.611730 7.761967 9.475987 10.716400 5.218335 4.367219 2.988365 4.023434 1.098220 8.698949 10.693174 7.759260 9.454420 10.703532 10.886878 10.708161 8.315650 12.030760 4.340933 1.798238 0.000000 2.415906 9.316476 10.738526 9.766825 12.846873 7.285901 7.054528 5.773488 6.391610 3.993193 9.664391 10.298583 8.711144 10.368066 11.726383 6.193621 5.070867 3.767313 5.354852 1.100566 9.273671 11.348291 8.842554 10.288400 11.831503 11.929811 11.477937 8.767042 12.900425 5.794517 1.814555 1.814645 0.000000 0.8470626 0.1396875 0.1303920 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= 222 223 223 223 223 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11325 NPrTT= 57749 LenC2= 9550 LenP2D= 30506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.77D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1359.90822279356 -1359.36003957522 0.548183218336 -1360.03217944765 -0.672139872427 -1360.19965325225 -0.167473804596 -1360.20279197393 -0.003138721680 -1360.21331426943 -0.010522295504 -1360.21437886100 -0.001064591574 -1360.21456318437 -0.000184323367 -1360.21462785924 -0.000064674872 -1360.21463629195 -0.000008432711 -1360.21456142550 0.000074866452 -1360.21455960797 0.000001817534 -1360.21456210831 -0.000002500346 -1360.21456219787 -0.000000089561 -1360.21456231502 -0.000000117147 -1360.21456232519 -0.000000010169 -1360.21456232538 -0.000000000193 -1360.21456232535 0.000000000033 -1360.21456232542 -0.000000000070 -1360.21456233 19 1.355768408307e+03 -6.640759757363e+03 2.202592478552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.69291259e-01 -8.57770904e-03 6.72726243e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005136200 -0.022627579 -0.035531010 -0.002213466 -0.003371608 0.016806679 0.008857944 0.022601172 0.013593762 0.000047318 -0.015601937 -0.032464027 0.026165071 -0.000054808 -0.009866413 -0.029781466 0.019284518 0.028296197 0.065009097 0.005354003 -0.012857732 -0.053871308 -0.017132484 -0.007777750 0.012394597 0.001998677 -0.000146463 -0.000660840 0.010145119 0.015507917 -0.003994824 0.000148743 0.006757745 0.002235873 0.001558259 0.001707280 -0.014208754 -0.000843790 -0.006091793 0.004990321 0.000961295 0.012309009 -0.002063148 0.003327766 0.006830661 -0.011224189 -0.005122172 -0.008020637 0.027585502 0.013220956 0.011815198 0.008131671 0.006354573 0.007067540 -0.006510996 -0.003740237 -0.003420704 -0.026314815 0.007632266 0.019182882 -0.000783271 -0.007695437 0.001592388 -0.010695736 -0.000749406 0.006696466 -0.003000044 -0.002618434 -0.015662166 0.007118789 0.000464514 -0.004255846 -0.004903245 -0.000822317 0.003887348 -0.007777921 -0.004314378 -0.002583548 0.003898280 0.001708558 -0.001616573 -0.003643970 0.001169577 0.002221615 0.001595058 -0.006410691 -0.004092839 0.003352156 -0.003264597 -0.005925795 0.001383500 0.001515040 -0.001125790 0.001920347 -0.001143664 0.000595099 0.001826271 -0.001931498 -0.003428697 0.065009097 0.013941336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1360.24176476018 -1360.24179580657 -0.000031046393 -1360.24179242809 0.000003378490 -1360.24179714599 -0.000004717910 -1360.24179737467 -0.000000228676 -1360.24179741427 -0.000000039594 -1360.24179742010 -0.000000005834 -1360.24179742060 -0.000000000498 -1360.24179742055 0.000000000046 -1360.24179742058 -0.000000000027 -1360.24179742 10 1.355101473055e+03 -6.624340520943e+03 2.194688547729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127432 -18.790608 -18.789029 -18.770107 -18.748408 -14.114151 -14.107269 -14.072433 -14.042599 -14.037101 -10.021609 -10.017640 -10.015751 -9.999262 -9.983474 -9.980088 -9.964527 -9.962633 -9.949055 -9.939101 -7.728460 -5.751538 -5.745716 -5.738745 -1.048947 -0.980258 -0.951817 -0.942634 -0.935063 -0.922063 -0.886038 -0.848431 -0.783694 -0.746267 -0.722720 -0.714079 -0.667285 -0.643789 -0.633149 -0.615638 -0.593238 -0.559834 -0.544257 -0.531557 -0.518062 -0.496630 -0.487118 -0.470005 -0.456785 -0.452854 -0.442090 -0.432884 -0.427701 -0.413321 -0.403868 -0.397835 -0.386950 -0.381924 -0.375718 -0.360830 -0.348998 -0.345521 -0.343503 -0.324311 -0.319678 -0.307091 -0.296185 -0.290189 -0.287536 -0.281402 -0.275311 -0.259251 -0.251042 -0.244774 -0.235791 -0.230993 -0.227140 -0.211819 -0.126383 -0.078637 -0.063614 -0.021879 0.005947 0.012158 0.015036 0.048054 0.053675 0.058614 0.063949 0.085808 0.090476 0.096985 0.104310 0.116993 0.122121 0.122969 0.134685 0.139782 0.141476 0.149176 0.149478 0.151776 0.157477 0.164026 0.175084 0.180061 0.197070 0.201394 0.206335 0.212539 0.219303 0.225394 0.228553 0.240245 0.242007 0.246820 0.253554 0.261957 0.274801 0.282048 0.289314 0.299377 0.305428 0.309471 0.318044 0.324235 0.330015 0.339208 0.344790 0.357115 0.363763 0.371862 0.377536 0.386272 0.392946 0.399239 0.401820 0.412307 0.419284 0.421644 0.446308 0.469326 0.475506 0.489056 0.493245 0.501274 0.511355 0.530756 0.544148 0.554237 0.568021 0.574251 0.592582 0.611071 0.613478 0.619579 0.622923 0.642104 0.649237 0.651649 0.667132 0.678652 0.694465 0.725502 0.741130 0.763428 0.777433 0.789925 0.801004 0.812820 0.817439 0.831078 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74108 1.22729 0.97853 1.00699 1.09426 0.84117 1.78936 1.80511 1.80006 0.21185 0.20984 0.21046 0.58914 0.78428 0.72228 0.28949 0.76683 0.61784 1.13243 0.85928 0.95007 0.91655 1.06565 1.12747 1.20557 0.27924 0.31173 0.39768 1.13235 0.85945 0.94524 0.92161 1.13936 1.15148 1.14656 0.35181 0.38367 0.40999 1.13232 0.85946 0.94193 0.91184 1.09165 1.25597 1.10081 0.28255 0.47719 0.38974 1.13237 0.85950 0.94782 0.90639 1.10109 1.06716 1.26413 0.38861 0.28934 0.47806 1.15935 0.83074 0.84487 0.71788 0.99817 1.06661 0.97266 0.10148 0.31248 0.12133 1.16025 0.82975 0.92371 0.87838 1.01989 0.87259 0.86966 0.15394 0.23017 0.15920 1.16008 0.82988 0.91813 0.82200 0.84529 0.92973 1.04498 -0.01210 0.25904 0.24671 1.15979 0.83027 0.89255 0.74380 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0.51374 0.26874 0.51284 0.23343 0.48461 0.16014 0.46111 0.17455 0.48885 0.16870 0.51313 0.23003 0.50459 0.20891 0.50431 0.20766 0.50516 0.24495 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 S O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H 0.314136 -0.245696 -0.441525 -0.443454 -0.434484 -0.125564 -0.097552 -0.043733 -0.004447 -0.001597 -0.191469 -0.170997 -0.110890 -0.102843 -0.376943 0.166765 0.064926 -0.309711 -0.348534 -0.817539 0.271520 0.276797 0.295879 0.262418 0.217516 0.253732 0.355255 0.364337 0.342446 0.256838 0.286494 0.288027 0.249891 0.00000 -1.16062991e+00 2.87471159e-01 4.55837915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9500 0.7307 1.1586 3.2525 -105.0753 -118.7493 -136.2363 -0.6488 -0.2427 -7.9156 14.9450 1.2710 -16.2160 -0.6488 -0.2427 -7.9156 -119.8732 18.7337 50.2622 68.4484 -33.7489 -0.0281 9.6924 18.6086 1.4437 -20.6247 -8049.6772 -743.3815 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0.000024951 -0.000010748 -0.000012938 -0.000001732 0.000002101 0.000028298 -0.000008828 -0.000000904 0.000009103 -0.000004983 -0.000035963 0.000002570 0.000001640 0.000014507 -0.000025878 -0.000012900 -0.000025499 -0.000016390 -0.000008398 -0.000011758 0.000004136 -0.000028733 -0.000004625 0.000008150 0.000088013 0.000069672 0.000016318 0.000014035 0.000002118 0.000016226 -0.000003995 -0.000040456 0.000011561 -0.000002682 -0.000001242 0.000008353 0.000000053 -0.000012873 0.000002494 -0.000007898 -0.000006638 -0.000006382 286.20309999999984 AuxInfo=1/0/N:20,15,19,14,17,12,11,16,18,13,9,10,8,7,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;;;s3;s4s11;s2s6s11;s2s12;s5s14;s6s9;s8s16;s1s10s17;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000296246 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H13N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.20309999999984 0 1 AuxInfo=1/0/N:20,15,19,14,17,12,11,16,18,13,9,10,8,7,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;;;s3;s4s11;s2s6s11;s2s12;s5s14;s6s9;s8s16;s1s10s17;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12771.inp" -scrdir="/scratch/" chk=000296246-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 000296246 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 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000283 0.000081 0.076459 0.029979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.3087350051 234 544 234 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.20309999999984 AuxInfo=1/0/N:20,15,19,14,17,12,11,16,18,13,9,10,8,7,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;;;s3;s4s11;s2s6s11;s2s12;s5s14;s6s9;s8s16;s1s10s17;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.093858 0.000000 8.534528 3.100417 0.000000 7.351518 3.299380 3.761600 0.000000 10.512921 3.770316 4.119484 4.046927 0.000000 5.024391 2.403554 3.644141 3.440155 5.803361 0.000000 4.656891 3.099682 4.418490 2.810565 5.998427 1.420723 0.000000 3.360637 4.219039 5.627390 4.000019 7.288383 2.249175 1.339898 0.000000 4.673600 4.010375 5.017342 5.905853 7.680892 2.477533 3.617834 3.629495 0.000000 2.752172 5.995518 7.239441 7.296788 9.717046 4.070631 4.542254 3.762462 2.458770 0.000000 7.368653 2.417517 1.467610 2.506892 4.144743 2.518187 3.023111 4.283244 4.451890 6.424827 0.000000 7.916739 2.445520 2.523386 1.454164 3.061611 3.275505 3.269308 4.602433 5.538633 7.344106 1.560660 0.000000 6.488351 1.457933 2.382623 3.229626 4.629719 1.479018 2.528892 3.646606 3.177738 5.266120 1.547871 2.450268 0.000000 8.045376 1.503492 3.114568 2.512759 2.482955 3.390876 3.615701 4.878581 5.391801 7.282318 2.436274 1.548163 2.422794 0.000000 9.452891 2.452736 3.321171 3.799474 1.470331 4.664540 5.102787 6.364686 6.330862 8.433477 3.314866 2.595132 3.419470 1.541951 0.000000 4.108939 3.433525 4.677395 4.767436 7.060786 1.378441 2.281890 2.312635 1.364411 2.717939 3.755510 4.647830 2.581230 4.642444 5.825034 0.000000 2.809003 4.388508 5.775400 5.015069 7.873337 2.224009 2.209864 1.401421 2.490455 2.396368 4.639735 5.294199 3.680555 5.401430 6.756512 1.429537 0.000000 1.797187 5.645474 7.016027 6.428429 9.236908 3.557037 3.620569 2.601386 2.876524 1.361230 5.978902 6.710733 4.952953 6.759136 8.066301 2.429474 1.426078 0.000000 4.030185 5.270896 6.343541 7.020620 8.992470 3.599193 4.475351 4.087240 1.361429 1.376603 5.742641 6.800585 4.502414 6.656704 7.639640 2.257347 2.714305 2.361029 0.000000 1.883266 8.406316 9.790659 9.068767 12.007496 6.377960 6.296080 5.081123 5.321999 2.901730 8.775566 9.487156 7.768408 9.524588 10.838776 5.214207 4.200742 2.821765 4.257327 0.000000 6.990793 3.335338 2.139809 2.595741 5.064313 2.619948 2.869345 3.989324 4.537845 6.253187 1.106769 2.209618 2.225115 3.378623 4.370464 3.739897 4.418607 5.719335 5.711996 8.428782 0.000000 8.961639 3.338555 2.668758 2.044626 2.625416 4.327565 4.315488 5.635739 6.517603 8.390441 2.221870 1.102747 3.384777 2.192609 2.651172 5.689205 6.357340 7.771918 7.804772 10.543897 2.770411 0.000000 6.773350 2.099505 2.422387 4.287137 5.192309 2.077519 3.394038 4.320378 2.760607 5.118021 2.209030 3.370284 1.103015 3.239128 3.881487 2.672072 4.011666 5.092445 4.119629 7.833482 2.818224 4.159797 0.000000 7.964594 2.113388 4.181377 2.550466 2.789466 3.791491 3.687199 4.831394 5.869987 7.502670 3.320574 2.186700 3.182841 1.105987 2.201109 4.990459 5.514486 6.851528 7.035481 9.516777 4.107860 2.800961 4.087799 0.000000 9.639412 2.654975 4.147110 4.633667 2.145488 5.047245 5.569319 6.734508 6.442253 8.516623 4.146798 3.536917 3.878762 2.179371 1.108052 6.056821 7.009882 8.234807 7.693339 10.935049 5.229073 3.730351 4.210903 2.543638 0.000000 9.689554 2.719796 2.610955 4.206699 2.058018 4.726365 5.377447 6.656699 6.178091 8.439797 3.067337 2.806202 3.311065 2.178748 1.100823 5.832272 6.912357 8.193657 7.524103 10.993159 4.133946 2.745186 3.522349 3.106173 1.797541 0.000000 9.244589 3.892987 0.990230 3.886258 4.098969 4.439351 5.023563 6.255318 5.935962 8.089225 2.021684 2.722507 3.263280 3.577780 3.641216 5.529041 6.533450 7.800189 7.241473 10.559593 2.435504 2.480011 3.403643 4.597181 4.591692 2.913789 0.000000 6.351247 3.130340 4.036813 1.007108 4.756688 2.729887 1.859500 3.001609 5.199349 6.393874 2.609551 2.024161 2.927520 2.785112 4.256582 3.969978 4.066906 5.467643 6.223001 8.077986 2.570049 2.888935 4.008916 2.744800 4.951097 4.665334 4.350921 0.000000 10.567823 4.067681 4.926483 4.151425 0.990553 6.106607 6.136008 7.365513 8.065305 9.959762 4.725335 3.451243 5.088723 2.725230 2.028094 7.357461 8.043081 9.399090 9.329687 12.109318 5.603797 3.134252 5.756330 2.622038 2.397319 2.889918 4.952022 4.829572 0.000000 4.848986 5.979080 6.904940 7.970006 9.658689 4.531937 5.517004 5.179877 2.091891 2.097159 6.492365 7.627826 5.241281 7.417521 8.259889 3.254553 3.807088 3.324008 1.093445 4.702966 6.512324 8.593834 4.672295 7.858832 8.244770 8.058822 7.815762 7.217209 10.042316 0.000000 2.478829 8.591644 9.658958 9.273752 12.214642 6.456289 6.511095 5.374861 5.186728 2.801612 8.745189 9.611309 7.797976 9.745337 11.021215 5.237063 4.381228 3.005577 4.050851 1.098286 8.333538 10.637591 7.755640 9.855910 11.170514 11.068582 10.410394 8.311908 12.401455 4.370434 0.000000 2.478263 8.272277 9.877817 9.300351 11.945356 6.444361 6.503451 5.368443 5.163688 2.773261 8.915422 9.611730 7.761967 9.475988 10.716399 5.218335 4.367219 2.988365 4.023434 1.098220 8.698950 10.693174 7.759260 9.454420 10.703532 10.886878 10.708161 8.315650 12.030759 4.340933 1.798238 0.000000 2.415906 9.316476 10.738526 9.766825 12.846873 7.285901 7.054528 5.773487 6.391610 3.993193 9.664390 10.298583 8.711144 10.368066 11.726383 6.193621 5.070867 3.767312 5.354851 1.100566 9.273671 11.348291 8.842553 10.288400 11.831503 11.929810 11.477936 8.767041 12.900425 5.794517 1.814555 1.814645 0.000000 C10H13N5O4S 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 0 286.20309999999984 AuxInfo=1/0/N:20,15,19,14,17,12,11,16,18,13,9,10,8,7,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;;;s3;s4s11;s2s6s11;s2s12;s5s14;s6s9;s8s16;s1s10s17;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8470627 0.1396875 0.1303920 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= 11325 NPrTT= 57749 LenC2= 9550 LenP2D= 30506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.77D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1359.93434841448 -1359.46910883430 0.465239580189 -1360.09377629387 -0.624667459576 -1360.21236107569 -0.118584781821 -1360.23032853710 -0.017967461410 -1360.23952259970 -0.009194062601 -1360.24153163290 -0.002009033199 -1360.24168742576 -0.000155792852 -1360.24178082514 -0.000093399389 -1360.24178830095 -0.000007475800 -1360.24184010526 -0.000051804311 -1360.24183956272 0.000000542535 -1360.24184072799 -0.000001165267 -1360.24184076015 -0.000000032161 -1360.24184081726 -0.000000057114 -1360.24184081913 -0.000000001865 -1360.24184081916 -0.000000000036 -1360.24184081916 0.000000000009 -1360.24184081918 -0.000000000022 -1360.24184082 19 1.355101287321e+03 -6.624340345236e+03 2.194688482091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500069. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.83D+02 1.62D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.30D+02 3.45D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.46D+00 1.67D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.24D-03 2.75D-03. 85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.77D-07 8.02D-05. 17 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.89D-11 7.02D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.81D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.616 -4.414 166.035 -6.826 -1.028 101.978 472.146 -22.446 380.980 -22.215 -7.092 164.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2486.100S 2018-04-17T18:23:43.000+02:00 -88.12743 -18.79062 -18.78903 -18.77012 -18.74840 -14.11415 -14.10727 -14.07243 -14.04260 -14.03710 -10.02161 -10.01764 -10.01575 -9.99926 -9.98348 -9.98009 -9.96453 -9.96264 -9.94906 -9.93910 -7.72846 -5.75154 -5.74572 -5.73875 -1.04895 -0.98026 -0.95182 -0.94263 -0.93507 -0.92206 -0.88604 -0.84843 -0.78369 -0.74627 -0.72272 -0.71408 -0.66728 -0.64379 -0.63315 -0.61564 -0.59324 -0.55984 -0.54426 -0.53156 -0.51806 -0.49663 -0.48711 -0.47001 -0.45679 -0.45286 -0.44209 -0.43288 -0.42770 -0.41332 -0.40387 -0.39784 -0.38695 -0.38193 -0.37572 -0.36083 -0.34900 -0.34552 -0.34350 -0.32431 -0.31968 -0.30709 -0.29618 -0.29019 -0.28754 -0.28140 -0.27531 -0.25925 -0.25105 -0.24478 -0.23579 -0.23100 -0.22715 -0.21182 -0.12638 -0.07864 -0.06361 -0.02187 0.00594 0.01215 0.01502 0.04806 0.05368 0.05861 0.06395 0.08580 0.09050 0.09698 0.10431 0.11699 0.12212 0.12297 0.13468 0.13978 0.14148 0.14917 0.14948 0.15178 0.15746 0.16402 0.17510 0.18006 0.19707 0.20140 0.20635 0.21255 0.21931 0.22540 0.22855 0.24025 0.24202 0.24684 0.25356 0.26198 0.27482 0.28205 0.28932 0.29937 0.30542 0.30948 0.31803 0.32424 0.33001 0.33921 0.34480 0.35711 0.36376 0.37187 0.37753 0.38625 0.39293 0.39923 0.40179 0.41231 0.41931 0.42160 0.44632 0.46933 0.47551 0.48904 0.49325 0.50128 0.51134 0.53075 0.54414 0.55423 0.56800 0.57424 0.59261 0.61107 0.61349 0.61958 0.62294 0.64208 0.64923 0.65165 0.66713 0.67866 0.69446 0.72552 0.74113 0.76343 0.77743 0.78994 0.80099 0.81283 0.81745 0.83108 0.85119 0.86611 0.88013 0.88930 0.93584 0.93862 0.95147 0.96031 0.97575 0.98955 1.00995 1.01965 1.02162 1.05122 1.05412 1.06316 1.06889 1.09810 1.11129 1.11412 1.12386 1.16089 1.18182 1.19215 1.19662 1.21548 1.26307 1.30259 1.32708 1.36011 1.38912 1.41151 1.45935 1.50231 1.61984 1.71819 1.76286 1.81482 5.08780 5.10851 5.19777 7.40699 22.30842 22.40154 22.44294 22.49321 22.52806 22.54342 22.55930 22.60507 22.62901 22.66680 31.35927 31.44753 31.48257 31.49580 31.52577 41.46182 41.49790 41.53076 41.56730 191.66144 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 S O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H 0.314191 -0.245601 -0.441453 -0.443466 -0.434479 -0.125662 -0.097555 -0.043748 -0.004556 -0.001652 -0.191872 -0.170783 -0.110664 -0.103324 -0.376798 0.166965 0.064864 -0.309737 -0.348455 -0.817535 0.271560 0.276826 0.295922 0.262522 0.217505 0.253729 0.355252 0.364330 0.342451 0.256825 0.286495 0.288014 0.249887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N N N N N C C C C C C C C C C 0.314191 -0.245601 -0.086201 -0.079135 -0.092029 -0.125662 -0.097555 -0.043748 -0.004556 -0.001652 0.079688 0.106044 0.185258 0.159198 0.094436 0.166965 0.064864 -0.309737 -0.091630 0.006861 0.00000 1.11456045e+00 6.28268723e-01 6.29837380e-03 2.79615740e+02 -4.41411904e+00 1.66034791e+02 -6.82610288e+00 -1.02809528e+00 1.01977711e+02 -2.2427 0.0011 0.0015 0.0023 7.5345 12.6016 28.2486 37.5791 54.0883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9563 37.2503 54.0746 76.2198 84.6366 102.7952 109.1231 127.4084 144.9532 178.1812 180.1619 194.5624 217.5376 241.9127 250.2836 268.2020 301.0400 315.8286 316.4393 359.9802 374.1031 404.8359 418.3353 464.3408 526.8226 537.1371 547.0958 611.0399 628.4621 649.6496 655.8294 660.6612 693.4323 707.7607 746.1475 769.1093 802.4562 813.8159 834.2422 871.9911 919.0911 936.5610 944.4629 948.3763 956.3924 975.9346 980.3498 994.4462 1010.5299 1030.8067 1039.1464 1056.9446 1076.7356 1103.3770 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