Gaussian 09 GINC-KIMIK2025 CBGUSER 000277894 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.2055999999999 0 1 AuxInfo=1/0/N:17,6,7,8,9,15,16,12,13,14,10,11,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33SO1O1N2NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s1;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24648.inp" -scrdir="/scratch/" chk=000277894.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 000277894 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 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 5 11 5 10 26 7 8 18 19 9 20 21 10 22 23 10 24 25 12 13 15 27 16 28 15 16 17 29 30 31 32 33 1.4525 1.4419 1.7474 1.715 1.3721 1.2986 1.0298 1.5419 1.5392 1.1022 1.1043 1.5398 1.1021 1.1045 1.5126 1.1077 1.1052 1.5109 1.107 1.1048 1.3996 1.4011 1.3958 1.0965 1.3934 1.0972 1.4048 1.4074 1.492 1.088 1.0881 1.0994 1.1015 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 4 4 8 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 1 1 1 1 1 1 4 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 3 5 11 5 11 11 10 4 26 26 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 8 9 9 12 13 13 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 118.7806 101.2593 110.3468 109.5494 110.8 104.8204 122.2877 112.204 120.5533 120.4882 106.872 111.3279 110.4719 111.3531 110.4196 106.4465 106.8218 111.334 110.4693 111.4044 110.3959 106.466 105.8647 111.4541 111.9068 109.9971 111.4803 106.2146 106.0514 111.1143 111.3126 110.1912 111.5948 106.6446 119.4233 129.9023 110.6743 120.3286 119.8028 119.8683 120.1759 120.0513 119.7727 120.2288 119.8832 119.8872 119.5993 120.4405 119.957 120.0806 119.7683 120.1511 120.0458 119.9248 120.0294 112.222 110.6678 112.7915 106.9513 106.8919 106.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 5 5 10 10 5 5 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 1 1 13 13 1 1 12 12 11 11 27 27 11 11 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 11 11 11 11 11 11 5 5 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 4 26 4 26 4 26 12 13 12 13 12 13 1 26 8 9 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 4 9 4 9 4 9 4 8 4 8 4 8 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 33 -177.2657 31.4166 56.4618 -94.856 -62.469 146.2133 -172.9231 6.8726 -39.2799 140.5158 78.8048 -101.3996 -167.2022 -15.8635 -177.4217 2.6582 -19.8783 -141.7077 100.2194 -141.6735 96.4971 -21.5759 100.28 -21.5494 -139.6223 16.6021 -102.9796 138.2429 138.3814 18.7997 -99.9777 -103.5898 136.8286 18.0511 15.2547 -104.488 136.8108 137.0397 17.2969 -101.4042 -104.8901 135.3672 16.666 172.8273 -7.2383 -66.6384 113.2961 50.9125 -129.153 174.9342 -4.9914 -64.7215 115.3529 53.5593 -126.3663 179.4242 -0.6095 -0.3714 179.5949 -179.4026 0.2626 0.394 -179.9408 0.1024 -179.9191 -179.864 0.1146 -0.1472 179.8707 -179.8124 0.2055 0.1443 -179.8342 179.4946 -0.4839 -0.1219 179.8602 -179.4754 0.5067 142.3747 -98.2369 21.5693 -38.2772 81.1111 -159.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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= 9591 NPrTT= 47990 LenC2= 8441 LenP2D= 26771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.27D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00319 0.00378 0.00713 0.00864 0.00934 0.01542 0.01553 0.01880 0.02028 0.02075 0.02086 0.02107 0.02112 0.02128 0.02154 0.02231 0.02484 0.03038 0.04398 0.04671 0.05066 0.05112 0.05532 0.05864 0.06105 0.06342 0.06866 0.06906 0.07157 0.07308 0.08243 0.08302 0.08955 0.10108 0.10352 0.11336 0.11367 0.12443 0.12522 0.15757 0.15916 0.15998 0.16000 0.16002 0.16002 0.16037 0.17011 0.18337 0.20208 0.20835 0.21719 0.22006 0.23267 0.23411 0.24100 0.24992 0.25021 0.25258 0.25566 0.26949 0.27068 0.27611 0.28181 0.30608 0.30770 0.32846 0.32864 0.33102 0.33156 0.33202 0.33332 0.33400 0.33456 0.33559 0.33737 0.33800 0.33994 0.34067 0.34150 0.35021 0.35042 0.41262 0.41806 0.42641 0.44780 0.45009 0.45505 0.45843 0.47139 0.58798 0.68931 0.95453 RFO step: Lambda=-4.85849017D-08. 1 2 0.00072704 0.00000034 0.00000025 0.00000013 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 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 D80 D81 D82 D83 D84 D85 3.07766 3.07470 3.66729 3.54073 2.62668 2.47883 1.97927 2.93888 2.93342 2.08526 2.09139 2.93561 2.08515 2.09086 2.87725 2.09581 2.08372 2.88811 2.09705 2.09678 2.65067 2.65284 2.66973 2.06768 2.66682 2.06847 2.68271 2.68605 2.86825 2.07093 2.07132 2.08667 2.09238 2.08510 2.12609 1.77423 1.92000 1.95510 1.89132 1.76117 2.08093 1.93058 1.81465 2.05786 1.81264 1.96552 1.91814 1.96825 1.91921 1.87985 1.81688 1.97038 1.91677 1.96428 1.91673 1.87854 1.80831 1.92793 1.99336 1.91086 1.95359 1.86952 1.81599 1.94474 1.97066 1.90986 1.96671 1.85719 2.12520 2.23089 1.92656 2.06187 2.06149 2.15943 2.05104 2.10144 2.13056 2.05175 2.10362 2.12759 2.07325 2.10710 2.10279 2.11574 2.08164 2.08581 2.11510 2.08210 2.08598 1.94660 1.93349 1.94837 1.87065 1.88703 1.87428 2.96999 0.74454 0.67294 -1.55251 -1.33575 2.72199 -2.72294 0.38960 -0.35975 2.75279 1.69613 -1.47452 -2.74428 -0.66010 -3.08229 0.02019 -0.66231 -2.79784 1.38893 -2.79719 1.35046 -0.74596 1.39017 -0.74536 -2.84178 0.56255 -1.48244 2.69221 2.69563 0.65064 -1.45790 -1.48919 2.74901 0.64047 0.49373 -1.56240 2.63181 2.63328 0.57714 -1.51183 -1.55753 2.66952 0.58055 2.84790 -0.26074 -1.37838 1.79617 0.69193 -2.41671 3.03165 -0.14541 -1.17147 1.93465 0.89097 -2.28609 3.11524 -0.00852 0.00445 -3.11930 -3.11433 0.00460 -0.00355 3.11539 0.00272 -3.13824 3.12616 -0.01480 -0.00456 3.13337 -3.12316 0.01477 -0.01039 3.13058 3.12082 -0.02141 0.01134 -3.12659 -3.11989 0.02537 2.50439 -1.69664 0.39127 -0.64777 1.43439 -2.76089 -0.00005 -0.00001 -0.00004 -0.00007 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 -0.00015 -0.00012 -0.00033 -0.00012 -0.00019 0.00000 -0.00008 -0.00005 0.00000 -0.00005 0.00009 -0.00001 -0.00004 0.00008 0.00004 0.00005 -0.00003 0.00007 0.00006 -0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 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0.00005 0.00049 -0.00011 0.00057 -0.00003 -0.00096 -0.00031 -0.00150 -0.00086 -0.00139 -0.00075 0.00015 0.00009 0.00001 -0.00005 -0.00014 -0.00011 -0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00029 -0.00031 -0.00032 -0.00029 -0.00031 -0.00032 3.07748 3.07462 3.66707 3.54049 2.62650 2.47888 1.97925 2.93880 2.93343 2.08528 2.09136 2.93557 2.08517 2.09085 2.87725 2.09583 2.08370 2.88817 2.09710 2.09673 2.65069 2.65287 2.66970 2.06769 2.66678 2.06847 2.68270 2.68607 2.86824 2.07094 2.07132 2.08666 2.09237 2.08508 2.12610 1.77411 1.92007 1.95518 1.89133 1.76112 2.08114 1.93080 1.81468 2.05812 1.81255 1.96561 1.91811 1.96823 1.91924 1.87987 1.81679 1.97054 1.91667 1.96433 1.91666 1.87857 1.80830 1.92779 1.99341 1.91088 1.95364 1.86955 1.81595 1.94441 1.97086 1.90956 1.96708 1.85725 2.12522 2.23096 1.92647 2.06188 2.06156 2.15935 2.05108 2.10139 2.13057 2.05179 2.10359 2.12758 2.07322 2.10712 2.10280 2.11575 2.08162 2.08581 2.11511 2.08208 2.08599 1.94658 1.93346 1.94835 1.87066 1.88707 1.87431 2.96974 0.74383 0.67273 -1.55319 -1.33598 2.72129 -2.72242 0.39025 -0.35915 2.75352 1.69678 -1.47373 -2.74397 -0.65938 -3.08276 0.02044 -0.66273 -2.79836 1.38834 -2.79757 1.34998 -0.74651 1.38972 -0.74590 -2.84240 0.56279 -1.48215 2.69253 2.69590 0.65096 -1.45755 -1.48888 2.74937 0.64086 0.49418 -1.56141 2.63281 2.63389 0.57830 -1.51066 -1.55689 2.67071 0.58174 2.84855 -0.26069 -1.37789 1.79606 0.69250 -2.41674 3.03069 -0.14572 -1.17298 1.93379 0.88958 -2.28684 3.11538 -0.00844 0.00446 -3.11936 -3.11448 0.00449 -0.00355 3.11542 0.00272 -3.13825 3.12622 -0.01475 -0.00456 3.13337 -3.12320 0.01473 -0.01038 3.13059 3.12082 -0.02139 0.01133 -3.12659 -3.11990 0.02536 2.50410 -1.69695 0.39095 -0.64806 1.43408 -2.76121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.002670 0.000727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067327e-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 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 5 11 5 10 26 7 8 18 19 9 20 21 10 22 23 10 24 25 12 13 15 27 16 28 15 16 17 29 30 31 32 33 1.6286 1.6271 1.9406 1.8737 1.39 1.3117 1.0474 1.5552 1.5523 1.1035 1.1067 1.5535 1.1034 1.1064 1.5226 1.1091 1.1027 1.5283 1.1097 1.1096 1.4027 1.4038 1.4128 1.0942 1.4112 1.0946 1.4196 1.4214 1.5178 1.0959 1.0961 1.1042 1.1072 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 4 4 8 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 1 1 1 1 1 1 4 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 3 5 11 5 11 11 10 4 26 26 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 8 9 9 12 13 13 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 121.8158 101.6558 110.008 112.0191 108.3644 100.9078 119.2285 110.6139 103.9719 117.9067 103.8567 112.6161 109.9016 112.7723 109.9624 107.7073 104.0996 112.8943 109.8228 112.545 109.8204 107.6326 103.6084 110.4624 114.2112 109.4842 111.9325 107.1156 104.0487 111.4253 112.9104 109.427 112.6841 106.4092 121.7647 127.8203 110.3836 118.1364 118.1145 123.7265 117.516 120.4035 122.0723 117.5565 120.5285 121.9018 118.7887 120.7277 120.4809 121.2228 119.2691 119.5081 121.1862 119.2954 119.5181 111.5318 110.7807 111.6333 107.1805 108.119 107.3886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 5 5 10 10 5 5 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 1 1 13 13 1 1 12 12 11 11 27 27 11 11 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 11 11 11 11 11 11 5 5 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 4 26 4 26 4 26 12 13 12 13 12 13 1 26 8 9 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 4 9 4 9 4 9 4 8 4 8 4 8 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 170.1677 42.6588 38.5569 -88.952 -76.5328 155.9584 -156.0128 22.3225 -20.612 157.7234 97.1809 -84.4838 -157.2357 -37.8211 -176.6025 1.1568 -37.9475 -160.3045 79.5796 -160.2672 77.3758 -42.7402 79.651 -42.706 -162.822 32.232 -84.9374 154.2523 154.4483 37.2789 -83.5314 -85.3242 157.5064 36.696 28.2888 -89.5189 150.7917 150.8756 33.068 -86.6215 -89.2399 152.9524 33.263 163.1726 -14.9392 -78.9753 102.9128 39.6447 -138.4672 173.7007 -8.3316 -67.1206 110.8472 51.0489 -130.9834 178.4898 -0.4883 0.2552 -178.7229 -178.4381 0.2635 -0.2031 178.4986 0.1561 -179.808 179.1159 -0.8481 -0.2615 179.5288 -178.9442 0.8461 -0.5951 179.3689 178.8096 -1.2265 0.6495 -179.1402 -178.7566 1.4536 143.4912 -97.2101 22.4179 -37.1142 82.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.2055999999999 AuxInfo=1/0/N:17,6,7,8,9,15,16,12,13,14,10,11,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33SO1O1N2NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s1;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452514 0.000000 1.441871 2.491075 0.000000 2.597705 3.709211 3.017669 0.000000 1.747412 2.480804 2.611248 1.372054 0.000000 6.249579 7.240259 6.443338 3.661494 4.761429 0.000000 6.104075 6.848065 6.387687 3.713580 4.451708 1.541934 0.000000 4.987820 6.134551 5.106019 2.429868 3.719238 1.539224 2.474762 0.000000 4.705602 5.342740 5.144523 2.546910 3.001270 2.474436 1.539820 2.486860 0.000000 3.836445 4.811325 4.168728 1.298644 2.339358 2.435148 2.437320 1.512563 1.510928 0.000000 1.714969 2.604453 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3.113638 2.162107 6.051477 5.878845 7.128328 7.850659 6.869004 7.952275 9.031569 2.456784 3.087305 3.957491 2.875182 0.000000 5.322013 6.690143 5.360236 2.724654 4.062395 2.242626 3.417103 1.102655 3.373030 2.188206 5.460306 5.187676 6.365547 6.757545 5.906897 6.952732 7.784792 2.780073 2.468066 4.290332 3.915531 1.779231 0.000000 4.967961 5.471307 5.779980 2.936870 3.032004 2.963239 2.214526 3.176354 1.109713 2.166892 5.708957 6.354952 6.094634 7.619009 7.288014 7.064832 8.841285 4.009218 2.950349 2.452464 3.084381 3.994604 3.819638 0.000000 4.574788 5.000299 5.056122 2.899780 2.897105 3.405949 2.233022 3.344314 1.109569 2.207908 5.830196 6.497401 6.455955 8.186244 7.666870 7.631698 9.554788 4.267965 3.923752 2.785861 2.433354 3.699066 4.269936 1.777155 0.000000 2.417569 2.748839 3.333473 2.095669 1.047384 4.855693 4.207595 4.119164 2.704779 2.616706 3.785009 4.706964 4.363426 6.346740 5.926889 5.660499 7.798410 5.838472 5.201808 4.872228 4.511324 4.492820 4.656480 2.866255 2.299746 0.000000 2.927068 4.414502 2.638941 3.555072 3.844461 6.692705 7.139018 5.204472 6.105956 4.732777 2.172130 1.094169 3.455689 3.469195 2.198793 3.930486 4.750667 7.399413 6.944936 8.101549 7.430846 5.274792 4.801823 6.397768 6.337340 4.738049 0.000000 2.930041 2.698362 4.411651 4.609855 3.603109 7.924443 7.776805 6.954314 6.284632 5.722725 2.174837 3.456759 1.094586 3.468593 3.930258 2.195974 4.746423 8.966350 7.855791 8.349801 8.348682 7.509183 6.854241 5.940918 6.266291 4.124367 4.342843 0.000000 4.991001 6.212715 5.083836 5.480134 5.757733 8.184956 8.892411 6.816673 7.921309 6.552374 3.403260 2.170427 3.931979 2.179194 1.095891 3.439155 2.757477 8.866284 8.154383 9.755537 9.373400 7.080796 6.089037 7.977982 8.351161 6.758466 2.529746 5.026083 0.000000 4.990634 5.133752 6.190742 6.215963 5.597936 9.219865 9.411729 8.231105 8.058992 7.299293 3.403876 3.932815 2.169498 2.181061 3.439108 1.096093 2.754374 10.211182 8.943613 9.962187 10.115920 8.871813 7.811334 7.615622 8.295904 6.341277 5.026477 2.526181 4.345747 0.000000 6.674898 7.168817 7.453683 7.710890 7.444164 10.526295 11.025721 9.411173 9.829023 8.802885 4.835174 4.596992 4.127856 2.180204 3.401985 2.745916 1.104219 11.390748 10.226696 11.666145 11.713289 9.960480 8.749423 9.497510 10.203404 8.335176 5.550090 4.858886 3.709582 2.566132 0.000000 6.655942 7.419206 7.428603 7.029527 7.016452 9.389929 10.061880 8.369382 9.022367 7.962275 4.809719 4.387581 4.307498 2.173072 3.134733 3.025379 1.107238 10.197195 8.987945 10.666687 10.818435 8.995927 7.593870 8.668238 9.566897 7.985959 5.258987 5.141510 3.281920 3.094946 1.779766 0.000000 6.677650 7.530027 7.125031 7.403713 7.438597 10.039638 10.732025 8.823958 9.682090 8.462995 4.836266 4.093610 4.630069 2.180834 2.692464 3.447403 1.103385 10.786994 9.805506 11.468710 11.354679 9.259131 8.047069 9.506759 10.140089 8.419080 4.809445 5.597557 2.463696 3.781761 1.787336 1.781475 0.000000 0.6445526 0.2073340 0.1782965 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= 203 203 203 203 203 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= 9591 NPrTT= 47990 LenC2= 8299 LenP2D= 26087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.51D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1122.97470194953 -1122.84029978981 0.134402159719 -1123.35856088138 -0.518261091575 -1123.39489564821 -0.036334766827 -1123.56665990316 -0.171764254946 -1123.58764414811 -0.020984244957 -1123.59104844890 -0.003404300784 -1123.59137907185 -0.000330622952 -1123.59141729755 -0.000038225703 -1123.59142042345 -0.000003125901 -1123.59144271913 -0.000022295682 -1123.59144394367 -0.000001224531 -1123.59144342361 0.000000520056 -1123.59144410882 -0.000000685211 -1123.59144412399 -0.000000015166 -1123.59144412520 -0.000000001215 -1123.59144412542 -0.000000000221 -1123.59144412542 0.000000000004 -1123.59144412540 0.000000000017 -1123.59144413 19 1.120795558679e+03 -5.322239401370e+03 1.734995203476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.59683176e-01 2.25921549e+00 6.58240993e-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 16 8 8 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 0.025205877 0.093518441 0.050623604 -0.045003725 -0.122843005 0.123815518 0.030049521 -0.051182015 -0.182460386 -0.005398696 0.008056148 -0.004880628 0.034822538 0.023204835 0.009253780 0.002814128 0.010209949 -0.001839198 0.010103176 -0.003230819 0.001517901 -0.002586454 0.004830976 -0.008979329 -0.002581224 -0.006378215 0.008488925 0.001478221 0.004199015 -0.003347040 -0.038401579 0.050233374 0.001997570 0.013562363 -0.000715958 -0.014698560 0.002517291 -0.014684851 0.014692194 -0.005187368 0.004022646 -0.000213433 0.000286342 -0.000775225 -0.000402960 -0.000395202 0.000677815 -0.001363276 -0.009192791 0.009840277 0.000096781 0.001202602 0.001035766 -0.000316072 -0.000783572 0.000162487 0.001016300 0.001255141 -0.000178415 0.000870495 -0.000514025 -0.000872805 -0.000682236 -0.000024430 -0.000457763 0.000156289 -0.000838065 -0.001295081 -0.000443292 -0.000977239 -0.000627686 0.001903497 -0.000294079 -0.003394661 0.001122992 -0.007317670 -0.007236162 0.002889129 -0.000561939 -0.001591736 0.001424234 0.001564971 -0.000409884 -0.001578625 -0.000352744 0.003301888 -0.003255287 -0.003650987 -0.000054921 0.003123542 -0.002565765 -0.001691270 0.002082354 0.000518249 0.003156199 0.002733444 0.001247134 0.001170654 -0.003348227 0.182460386 0.029976720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1123.66688792422 -1123.66691632087 -0.000028396656 -1123.66691382098 0.000002499897 -1123.66691655891 -0.000002737931 -1123.66691671445 -0.000000155540 -1123.66691672975 -0.000000015303 -1123.66691673379 -0.000000004044 -1123.66691673395 -0.000000000155 -1123.66691673398 -0.000000000030 -1123.66691673399 -0.000000000015 -1123.66691673 10 1.119050534986e+03 -5.217457343411e+03 1.684070968317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 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 -88.289504 -18.763613 -18.761891 -14.058204 -14.036551 -9.956291 -9.951273 -9.938573 -9.932549 -9.931555 -9.924814 -9.924342 -9.916605 -9.907850 -9.906526 -9.906362 -9.904735 -7.881139 -5.901069 -5.899182 -5.898220 -0.971499 -0.922566 -0.876204 -0.805462 -0.783224 -0.734785 -0.723232 -0.698535 -0.663153 -0.658160 -0.618511 -0.600266 -0.572228 -0.538364 -0.529336 -0.522877 -0.482061 -0.470988 -0.448526 -0.439223 -0.438117 -0.423296 -0.402775 -0.397095 -0.390335 -0.388318 -0.384268 -0.373644 -0.362602 -0.354866 -0.345635 -0.337586 -0.334090 -0.320631 -0.319200 -0.316575 -0.310202 -0.294268 -0.260502 -0.248188 -0.247962 -0.239662 -0.238475 -0.235793 -0.225958 -0.202947 -0.096955 -0.072801 -0.057702 -0.040798 -0.019472 0.009430 0.021546 0.055468 0.078696 0.080461 0.085117 0.095958 0.100101 0.101707 0.120760 0.125893 0.129584 0.134034 0.140731 0.144103 0.151876 0.157209 0.166841 0.169338 0.170801 0.182049 0.187986 0.190129 0.190625 0.202735 0.211667 0.215836 0.234187 0.240108 0.253755 0.256277 0.267823 0.272736 0.279967 0.286778 0.299569 0.303376 0.307484 0.323626 0.327559 0.337184 0.340774 0.348790 0.355960 0.367796 0.375851 0.377667 0.382989 0.387501 0.393413 0.399467 0.405473 0.406637 0.413827 0.419216 0.428788 0.440478 0.446782 0.468193 0.476382 0.482150 0.492099 0.501423 0.518088 0.527696 0.545831 0.558696 0.579789 0.604981 0.610269 0.614243 0.629277 0.639609 0.654215 0.671080 0.699857 0.719344 0.730548 0.741366 0.750972 0.788590 0.800941 0.811497 0.833873 0.849934 0.880010 0.891278 0.906120 0.918565 0.942425 0.948938 0.964071 0.979590 0.997078 1.002615 1.009563 1.025524 1.035901 1.045634 1.068935 1.076586 1.088186 1.099347 1.129448 1.160742 1.191074 1.197062 1.214807 1.248773 1.258011 1.329940 1.343928 1.377442 1.429544 1.433248 1.474575 1.558115 5.080413 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74108 1.22730 0.97861 1.00417 1.15104 0.58689 1.79757 1.79685 1.79577 0.21001 0.20905 0.20811 0.69624 0.69812 0.69694 0.53447 0.43858 0.27184 1.13287 0.85889 0.98032 1.01575 1.20662 1.02005 1.03265 0.49778 0.38926 0.40839 1.13288 0.85888 0.98220 1.01573 1.20652 1.21471 0.83332 0.48966 0.49081 0.29252 1.15982 0.83019 0.89137 0.76746 1.01029 0.90007 0.97925 0.13462 0.11762 0.19693 1.15981 0.83047 0.86501 0.90078 0.95643 0.94686 0.99124 0.27545 0.20473 0.36350 1.17431 0.81429 0.72495 0.62191 0.87852 0.88353 0.88899 0.14206 0.12251 0.17003 1.17431 0.81427 0.72456 0.62859 0.87579 0.86478 0.90994 0.12509 0.10213 0.20356 1.17427 0.81422 0.72606 0.64310 0.88529 0.89007 0.89985 0.12207 0.18024 0.14705 1.17426 0.81424 0.72387 0.64183 0.86208 0.91330 0.90128 0.11032 0.20285 0.16498 1.17449 0.81414 0.77045 0.35968 0.84599 0.83482 0.84337 0.00253 0.11017 0.13221 1.17444 0.81391 0.75149 0.57810 0.81271 0.82377 0.94009 0.07707 0.07642 -0.01377 1.17440 0.81404 0.75750 0.53865 0.85422 0.83339 0.92239 0.13823 0.05157 0.14609 1.17439 0.81404 0.75642 0.53870 0.83747 0.86467 0.91020 0.07850 0.14832 0.11863 1.17446 0.81405 0.76305 0.38634 0.83183 0.83380 0.89326 0.00936 0.01317 -0.17276 1.17440 0.81406 0.75343 0.55068 0.84364 0.85460 0.91102 0.13558 0.19777 0.14313 1.17440 0.81407 0.75304 0.55052 0.85466 0.84481 0.91071 0.18388 0.10774 0.15799 1.17419 0.81433 0.72354 0.73292 0.89649 0.90036 0.93751 0.18333 0.18723 0.25052 0.51497 0.25716 0.51390 0.27165 0.51472 0.25895 0.51385 0.27011 0.50801 0.25836 0.51054 0.24265 0.50601 0.24709 0.50978 0.26509 0.48703 0.21568 0.50642 0.20687 0.50739 0.21083 0.51457 0.24262 0.51440 0.24335 0.50872 0.25971 0.50571 0.25283 0.50996 0.26038 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 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 0.957366 -0.542580 -0.517217 0.012369 -0.494263 -0.421103 -0.423024 -0.482222 -0.509007 0.112145 -0.034234 -0.230481 -0.241351 0.453439 -0.378302 -0.351800 -0.800428 0.227871 0.214449 0.226328 0.216033 0.233629 0.246815 0.246898 0.225135 0.297286 0.286703 0.281778 0.242812 0.242259 0.231571 0.241464 0.229664 0.00000 4.47029324e-01 2.21237407e+00 6.73699282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1362 5.6233 1.7124 5.9870 -78.9599 -119.0751 -108.6840 -10.3637 0.5072 -4.5645 23.2798 -16.8354 -6.4444 -10.3637 0.5072 -4.5645 10.4172 66.8942 -5.0258 7.6524 42.4788 13.7177 -7.1627 21.9662 -5.7815 -1.9673 -5775.4446 -1752.1922 -613.2914 -85.6895 -104.4812 -35.1554 41.4862 -41.4415 -2.5620 -1225.6010 -1065.7265 -400.3265 -3.9803 10.9613 3.1391 0 -1123.6669167 9.702E-9 1.996E-5 17.3079489,-12.5167151,-4.7912338,-7.7051671,0.3770785,-3.3935793 C01 [X(C12H16N2O2S1)] 0.4470293 2.2123741 0.6736993 @ -0.000028558 0.000031005 0.000019354 0.000025917 0.000033434 -0.000036138 -0.000004487 0.000004137 0.000006653 -0.000031674 -0.000003388 -0.000011851 -0.000025018 -0.000025448 -0.000024880 -0.000003233 0.000012575 0.000022565 -0.000009161 0.000008543 -0.000002077 -0.000027014 -0.000016723 -0.000010750 0.000030349 -0.000067259 -0.000049400 0.000019708 0.000059005 0.000036078 0.000061999 -0.000073938 -0.000009984 -0.000023927 0.000010740 0.000001227 -0.000017023 0.000026963 0.000008785 -0.000001388 0.000003651 -0.000000296 0.000002053 -0.000009351 0.000012349 0.000018586 -0.000015925 0.000004998 -0.000016620 0.000004322 0.000006733 0.000003885 0.000009844 -0.000013112 0.000006592 -0.000013837 -0.000010716 0.000011375 -0.000000546 0.000005116 -0.000013892 0.000016973 -0.000003070 0.000012477 0.000011291 0.000000921 -0.000000634 0.000002024 0.000000546 -0.000001486 0.000024407 -0.000010555 0.000006829 0.000013004 0.000009317 -0.000011755 -0.000005029 0.000008108 0.000002236 -0.000000091 0.000000890 0.000004850 -0.000007074 -0.000000397 -0.000002215 0.000000575 0.000004153 0.000001847 -0.000008613 0.000005617 0.000004679 -0.000008208 0.000006063 0.000000418 -0.000011400 0.000010899 0.000004285 -0.000005663 0.000012853 236.2055999999999 AuxInfo=1/0/N:17,6,7,8,9,15,16,12,13,14,10,11,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33SO1O1N2NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s1;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000277894 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:17,6,7,8,9,15,16,12,13,14,10,11,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33SO1O1N2NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s1;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25403.inp" -scrdir="/scratch/" chk=000277894-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 000277894 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 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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| 0.000133 0.000037 0.082171 0.027577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.561359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.6689570343 210 484 210 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 236.2055999999999 AuxInfo=1/0/N:17,6,7,8,9,15,16,12,13,14,10,11,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33SO1O1N2NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s1;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628629 0.000000 1.627061 2.844950 0.000000 2.756362 3.992292 3.184399 0.000000 1.940645 2.774098 2.963285 1.389982 0.000000 6.385430 7.431394 6.566761 3.659108 4.701125 0.000000 6.173337 6.938883 6.460169 3.713722 4.391090 1.555187 0.000000 5.183225 6.424941 5.204160 2.478245 3.751985 1.552297 2.446336 0.000000 4.776236 5.440143 5.291466 2.552452 2.927714 2.451307 1.553455 2.504991 0.000000 3.976013 5.042130 4.296692 1.311741 2.330949 2.416618 2.429328 1.522573 1.528320 0.000000 1.873676 2.872502 2.842351 3.422932 2.941581 6.944758 7.068299 5.685695 5.725669 4.709340 0.000000 2.820797 4.110173 3.102869 3.745350 3.764866 7.012389 7.407044 5.619712 6.249432 4.983244 1.402676 0.000000 2.821410 3.151596 4.092122 4.349468 3.624202 7.707169 7.762190 6.609017 6.347363 5.541450 1.403820 2.474837 0.000000 4.670243 5.439807 5.401748 5.589562 5.407438 8.553088 9.022585 7.355472 7.827752 6.723458 2.796840 2.467892 2.467653 0.000000 4.132331 5.244375 4.494744 4.878996 4.944534 7.856286 8.406827 6.522632 7.303665 6.032198 2.407157 1.412758 2.836097 1.419628 0.000000 4.131760 4.540323 5.217693 5.351019 4.839047 8.475114 8.717515 7.382297 7.386389 6.495369 2.407332 2.836751 1.411219 1.421398 2.445248 0.000000 6.188017 6.909656 6.871427 6.947343 6.845805 9.640754 10.234451 8.500333 9.113831 8.004398 4.314512 3.857972 3.855468 1.517811 2.553633 2.552025 0.000000 7.298754 8.399349 7.309612 4.586408 5.702075 1.103474 2.226238 2.225606 3.428816 3.377361 7.868831 7.818551 8.700986 9.417799 8.639488 9.436415 10.462519 0.000000 6.710113 7.718995 7.094374 3.996598 4.953280 1.106714 2.194355 2.192594 2.850845 2.873608 7.037333 7.122728 7.640767 8.372943 7.814930 8.284637 9.354405 1.784757 0.000000 6.998353 7.615954 7.423481 4.620046 5.137913 2.229640 1.103413 3.426532 2.223769 3.374495 7.862881 8.286121 8.423133 9.739888 9.233600 9.355208 10.909621 2.724066 2.477238 0.000000 6.427820 7.184113 6.484171 4.130837 4.812938 2.193134 1.106436 2.843817 2.191580 2.920420 7.519737 7.824136 8.332848 9.643660 8.920378 9.364196 10.912083 2.471520 3.091731 1.783632 0.000000 5.381082 6.675793 5.067458 2.926277 4.206721 2.200760 2.903480 1.109058 3.113638 2.162107 6.051476 5.878845 7.128328 7.850659 6.869004 7.952274 9.031569 2.456785 3.087305 3.957492 2.875182 0.000000 5.322013 6.690143 5.360237 2.724654 4.062395 2.242626 3.417103 1.102654 3.373030 2.188206 5.460306 5.187676 6.365548 6.757545 5.906898 6.952732 7.784792 2.780073 2.468065 4.290333 3.915531 1.779231 0.000000 4.967961 5.471308 5.779981 2.936871 3.032004 2.963239 2.214525 3.176354 1.109714 2.166892 5.708957 6.354952 6.094635 7.619010 7.288015 7.064832 8.841285 4.009218 2.950349 2.452464 3.084381 3.994604 3.819638 0.000000 4.574788 5.000299 5.056122 2.899780 2.897104 3.405949 2.233021 3.344314 1.109568 2.207907 5.830196 6.497401 6.455954 8.186244 7.666870 7.631697 9.554788 4.267966 3.923752 2.785862 2.433354 3.699066 4.269936 1.777155 0.000000 2.417569 2.748838 3.333473 2.095670 1.047384 4.855693 4.207595 4.119165 2.704780 2.616707 3.785009 4.706964 4.363426 6.346740 5.926890 5.660499 7.798410 5.838473 5.201808 4.872229 4.511324 4.492821 4.656481 2.866256 2.299746 0.000000 2.927067 4.414501 2.638940 3.555071 3.844460 6.692705 7.139017 5.204472 6.105956 4.732777 2.172130 1.094169 3.455689 3.469196 2.198794 3.930485 4.750667 7.399413 6.944936 8.101549 7.430845 5.274791 4.801823 6.397768 6.337339 4.738048 0.000000 2.930040 2.698362 4.411651 4.609855 3.603110 7.924443 7.776805 6.954314 6.284633 5.722725 2.174836 3.456759 1.094586 3.468592 3.930258 2.195974 4.746422 8.966350 7.855791 8.349801 8.348682 7.509183 6.854241 5.940919 6.266291 4.124367 4.342842 0.000000 4.991001 6.212715 5.083835 5.480134 5.757733 8.184956 8.892411 6.816673 7.921309 6.552374 3.403260 2.170427 3.931978 2.179194 1.095890 3.439155 2.757476 8.866284 8.154383 9.755538 9.373400 7.080796 6.089038 7.977983 8.351160 6.758466 2.529746 5.026082 0.000000 4.990634 5.133752 6.190741 6.215963 5.597936 9.219865 9.411729 8.231106 8.058992 7.299293 3.403875 3.932814 2.169498 2.181061 3.439108 1.096093 2.754374 10.211182 8.943614 9.962188 10.115920 8.871813 7.811334 7.615622 8.295903 6.341277 5.026477 2.526180 4.345747 0.000000 6.674898 7.168817 7.453682 7.710890 7.444165 10.526295 11.025721 9.411173 9.829024 8.802886 4.835174 4.596992 4.127856 2.180204 3.401986 2.745917 1.104220 11.390748 10.226697 11.666146 11.713290 9.960481 8.749423 9.497510 10.203404 8.335176 5.550091 4.858886 3.709582 2.566132 0.000000 6.655942 7.419206 7.428603 7.029527 7.016452 9.389929 10.061880 8.369382 9.022367 7.962276 4.809719 4.387581 4.307498 2.173072 3.134733 3.025379 1.107239 10.197194 8.987945 10.666688 10.818435 8.995927 7.593870 8.668238 9.566896 7.985959 5.258988 5.141510 3.281920 3.094946 1.779767 0.000000 6.677650 7.530026 7.125030 7.403713 7.438598 10.039637 10.732024 8.823957 9.682090 8.462995 4.836265 4.093609 4.630069 2.180834 2.692463 3.447403 1.103385 10.786994 9.805506 11.468711 11.354679 9.259130 8.047068 9.506758 10.140088 8.419080 4.809445 5.597556 2.463695 3.781761 1.787337 1.781476 0.000000 C12H16N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:17,6,7,8,9,15,16,12,13,14,10,11,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:33SO1O1N2NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s4s8s9;s1;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6445527 0.2073340 0.1782965 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= 9591 NPrTT= 47990 LenC2= 8299 LenP2D= 26087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.51D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1123.01649470332 -1122.48455391937 0.531940783944 -1123.07514026313 -0.590586343758 -1123.28371339449 -0.208573131360 -1123.53982012511 -0.256106730618 -1123.59444866891 -0.054628543798 -1123.65835206407 -0.063903395159 -1123.66466232702 -0.006310262957 -1123.66649885791 -0.001836530884 -1123.66677886261 -0.000280004703 -1123.66680899247 -0.000030129856 -1123.66681303650 -0.000004044031 -1123.66694331783 -0.000130281337 -1123.66694256779 0.000000750046 -1123.66694355100 -0.000000983213 -1123.66694367900 -0.000000128000 -1123.66694377642 -0.000000097418 -1123.66694378846 -0.000000012044 -1123.66694378875 -0.000000000286 -1123.66694378883 -0.000000000080 -1123.66694378879 0.000000000033 -1123.66694379 21 1.119050482883e+03 -5.217457391784e+03 1.684071008077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139800. 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= 22155 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= 9.58D-15 1.00D-09 XBig12= 4.09D+02 1.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 2.62D+02 3.63D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 7.46D-01 1.50D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 3.69D-04 2.71D-03. 65 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 5.61D-08 2.09D-05. 8 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 6.24D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.39D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.252 7.023 169.346 7.628 -12.897 148.812 362.004 -2.115 335.876 27.057 -41.440 357.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1935.800S 2018-03-26T00:24:19.000+02:00 -88.28951 -18.76362 -18.76189 -14.05821 -14.03655 -9.95629 -9.95127 -9.93857 -9.93255 -9.93156 -9.92481 -9.92434 -9.91661 -9.90785 -9.90653 -9.90636 -9.90474 -7.88114 -5.90107 -5.89918 -5.89822 -0.97150 -0.92257 -0.87620 -0.80547 -0.78322 -0.73478 -0.72323 -0.69853 -0.66315 -0.65816 -0.61851 -0.60026 -0.57223 -0.53836 -0.52934 -0.52288 -0.48207 -0.47099 -0.44853 -0.43922 -0.43812 -0.42330 -0.40277 -0.39709 -0.39034 -0.38832 -0.38427 -0.37364 -0.36260 -0.35486 -0.34563 -0.33758 -0.33409 -0.32063 -0.31920 -0.31658 -0.31020 -0.29427 -0.26050 -0.24819 -0.24796 -0.23966 -0.23848 -0.23579 -0.22596 -0.20295 -0.09696 -0.07280 -0.05770 -0.04080 -0.01947 0.00943 0.02155 0.05547 0.07870 0.08046 0.08512 0.09596 0.10010 0.10171 0.12076 0.12589 0.12959 0.13404 0.14073 0.14410 0.15188 0.15721 0.16684 0.16934 0.17080 0.18206 0.18799 0.19013 0.19062 0.20274 0.21167 0.21584 0.23419 0.24011 0.25376 0.25628 0.26783 0.27274 0.28000 0.28678 0.29958 0.30338 0.30748 0.32363 0.32756 0.33719 0.34077 0.34880 0.35596 0.36780 0.37586 0.37767 0.38300 0.38751 0.39341 0.39947 0.40548 0.40664 0.41383 0.41922 0.42879 0.44048 0.44678 0.46819 0.47638 0.48215 0.49211 0.50142 0.51809 0.52770 0.54584 0.55870 0.57979 0.60498 0.61027 0.61424 0.62927 0.63962 0.65421 0.67108 0.69985 0.71935 0.73055 0.74137 0.75096 0.78859 0.80094 0.81149 0.83387 0.84993 0.88001 0.89127 0.90612 0.91857 0.94243 0.94894 0.96406 0.97959 0.99709 1.00262 1.00957 1.02553 1.03590 1.04564 1.06893 1.07659 1.08819 1.09935 1.12945 1.16074 1.19107 1.19707 1.21481 1.24877 1.25801 1.32995 1.34393 1.37744 1.42955 1.43325 1.47459 1.55811 5.08041 5.08577 5.14194 7.40592 22.27535 22.42331 22.51332 22.55600 22.55634 22.59659 22.59809 22.63868 22.64722 22.65621 22.68500 22.76217 31.40814 31.52556 41.43559 41.44861 191.64699 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 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 0.957310 -0.542591 -0.517200 0.012350 -0.494268 -0.421231 -0.423026 -0.482146 -0.508961 0.112179 -0.034283 -0.230441 -0.241299 0.453503 -0.378394 -0.351836 -0.800398 0.227895 0.214486 0.226338 0.216042 0.233606 0.246799 0.246881 0.225121 0.297285 0.286718 0.281783 0.242818 0.242270 0.231567 0.241460 0.229666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N C C C C C C C C C C C C 0.957310 -0.542591 -0.517200 0.012350 -0.196983 0.021149 0.019354 -0.001741 -0.036959 0.112179 -0.034283 0.056277 0.040483 0.453503 -0.135576 -0.109566 -0.097705 0.00000 4.14335509e-01 -2.18127872e+00 -7.86686741e-01 2.39251762e+02 7.02334673e+00 1.69345817e+02 7.62833822e+00 -1.28972477e+01 1.48811726e+02 -8.5911 -0.0011 0.0003 0.0015 2.5713 13.8635 19.8170 26.7817 33.3501 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 19.1173 26.4655 33.3222 51.5133 69.7022 79.1970 108.6323 123.1297 133.3054 192.7043 202.8492 223.7049 228.7940 271.0916 297.4018 318.4016 363.9250 392.2392 400.7531 408.5536 421.0358 468.3835 498.2794 520.3907 567.8394 583.9099 589.8053 622.5017 709.3522 728.0689 777.2521 803.6017 816.6508 828.4665 840.3308 849.4048 854.1042 898.0856 908.5773 948.2638 964.2824 969.2236 983.4062 987.8121 991.5855 998.0975 1003.4323 1050.2624 1051.7291 1057.9515 1120.4929 1130.0345 1152.8002 1186.2003 1203.2855 1205.2134 1219.0491 1233.4090 1270.7599 1288.2967 1295.7409 1298.9967 1310.9018 1316.7852 1382.7908 1393.5059 1399.1862 1442.3758 1450.0885 1471.5337 1474.0501 1475.1146 1475.9114 1483.0209 1596.3446 1597.7347 1613.1027 2961.2914 2980.2083 2980.2644 2998.9854 3001.2811 3012.9052 3062.6120 3068.9648 3072.8142 3083.9606 3092.5115 3136.1392 3138.6892 3164.2690 3170.3999 3212.6769 4.8606 3.8391 3.1604 1.0171 3.5714 5.8420 3.3222 4.9662 6.7447 5.6166 6.1197 3.6794 2.5277 3.9711 4.4133 3.1462 3.5785 7.1741 5.9090 2.9037 4.3913 3.2009 3.3303 3.5331 2.0059 4.0966 4.6999 6.9542 3.2611 1.9240 4.8092 3.3162 3.2368 1.3883 2.3844 1.2514 1.9547 2.5233 1.4328 10.7145 1.3250 1.9207 1.4219 3.5983 1.5950 3.8570 1.3615 1.5877 1.8012 2.4845 1.2869 1.3359 1.5126 1.1423 1.4635 2.9715 2.9901 1.4494 1.3176 1.2134 1.3405 1.2597 1.4206 1.6263 6.1573 2.8725 1.2425 1.0817 1.0799 1.0933 1.0836 1.3609 1.5973 1.0978 6.4812 6.5055 11.5645 1.0596 1.0667 1.0398 1.0796 1.0629 1.0848 1.0950 1.0970 1.0976 1.1040 1.0999 1.0892 1.0898 1.0958 1.0961 1.0737 0.0010 0.0016 0.0021 0.0016 0.0102 0.0216 0.0231 0.0444 0.0706 0.1229 0.1484 0.1085 0.0780 0.1719 0.2300 0.1879 0.2792 0.6503 0.5591 0.2856 0.4587 0.4137 0.4872 0.5637 0.3811 0.8229 0.9633 1.5877 0.9668 0.6009 1.7118 1.2617 1.2719 0.5614 0.9920 0.5319 0.8401 1.1991 0.6969 5.6765 0.7259 1.0631 0.8102 2.0687 0.9240 2.2639 0.8077 1.0318 1.1739 1.6384 0.9519 1.0051 1.1844 0.9470 1.2485 2.5430 2.6181 1.2991 1.2536 1.1866 1.3261 1.2523 1.4383 1.6614 6.9367 3.2864 1.4332 1.3259 1.3379 1.3949 1.3872 1.7448 2.0500 1.4226 9.7310 9.7845 17.7297 5.4745 5.5818 5.4415 5.7210 5.6412 5.8021 6.0514 6.0878 6.1060 6.1864 6.1975 6.3119 6.3256 6.4644 6.4910 6.5293 1.2657 0.5924 0.7466 0.3684 0.6029 0.4230 1.7169 0.3216 1.0482 1.9043 10.4809 8.2499 5.4994 16.1092 0.1267 13.9523 12.7874 13.6447 29.6427 2.4020 72.4566 2.4678 15.7380 57.5042 9.8386 12.1355 85.3473 0.1616 1.0283 16.2975 6.2164 112.0620 47.3748 32.3791 29.1778 0.1738 41.9621 2.4995 4.4430 70.5026 1.5744 6.7799 0.3891 2.0287 5.2589 1.8316 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