Gaussian 09 GINC-KIMIK2030 CBGUSER 000052736 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.3139999999998 0 1 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,18,19,20,21,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.3,14.3,15.3,16.3,17.1,18.1/rA:33SSON1N1C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHH/rB:;;;;;;s3;s3;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s1s6;s2s7;s1s4;s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28739.inp" -scrdir="/scratch/" chk=000052736.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052736 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 18 20 19 21 8 9 20 21 10 12 18 11 13 19 14 16 15 17 14 22 15 23 16 24 17 25 26 27 28 29 30 31 32 33 1.8189 1.6896 1.8189 1.6896 1.361 1.3849 1.16 1.1601 1.3947 1.395 1.4911 1.3949 1.3949 1.491 1.3949 1.395 1.3832 1.3831 1.3948 1.0869 1.3949 1.0869 1.3948 1.0869 1.3949 1.087 1.0866 1.0858 1.0868 1.0861 1.0968 1.0971 1.0968 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 8 10 10 12 11 11 13 3 3 14 3 3 15 6 6 14 7 7 15 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 1 1 1 6 6 30 2 2 2 7 7 32 1 2 3 6 6 6 7 7 7 8 8 8 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 18 18 18 18 18 18 19 19 19 19 19 19 20 21 9 12 18 18 13 19 19 14 16 16 15 17 17 14 22 22 15 23 23 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 6 30 31 30 31 31 7 32 33 32 33 33 98.2933 98.2943 117.6939 119.9955 120.0043 120.0003 119.9945 120.0025 120.0029 119.9853 120.0245 119.9902 119.1168 119.1733 121.7099 120.0021 120.7568 119.2411 120.0017 120.7572 119.2411 120.0079 120.7272 119.2644 120.0095 120.7277 119.2623 120.0086 120.3167 119.6747 119.1458 120.9212 119.9329 119.9957 121.6063 118.3826 119.1386 122.2619 118.5833 112.5406 109.0588 109.1852 109.9445 109.7167 106.1912 112.5375 109.0604 109.1842 109.943 109.7173 106.195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 1 2 1 2 20 21 20 21 4 5 4 5 31 33 31 33 -1 -1 -2 -2 180.4425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4421 179.7956 179.7884 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 20 20 20 21 21 21 9 9 8 8 12 12 18 18 10 10 18 18 10 10 10 12 12 12 13 13 19 19 11 11 19 19 11 11 11 13 13 13 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 1 1 1 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 19 19 19 8 8 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 30 31 7 32 33 14 16 15 17 14 22 14 22 16 24 16 24 1 30 31 1 30 31 15 23 15 23 17 25 17 25 2 32 33 2 32 33 10 26 10 26 12 28 12 28 11 27 11 27 13 29 13 29 8 26 8 26 9 27 9 27 8 28 8 28 9 29 9 29 -177.0633 60.6518 -54.979 -177.0636 60.6544 -54.9813 -134.9982 44.9892 -135.0058 44.9691 0.0043 179.9187 -179.986 -0.0717 0.0027 179.7487 179.9931 -0.2609 89.997 -148.2194 -31.7861 -89.9933 31.7902 148.2235 0.0192 179.9198 -179.9812 -0.0805 -0.0057 179.7312 179.9946 -0.2684 90.0034 -148.2143 -31.7769 -89.997 31.7854 148.2228 179.9962 0.0372 0.0088 -179.9502 -179.9891 1.4616 -0.0017 -178.551 179.9961 0.0204 0.0219 -179.9537 -179.9828 1.4995 -0.0086 -178.5264 -0.0101 179.9492 -179.9257 0.0335 -0.027 179.9489 -179.9291 0.0468 -0.004 178.5917 -179.7538 -1.1581 0.0003 178.573 -179.7405 -1.1678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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= 12561 NPrTT= 63310 LenC2= 9846 LenP2D= 30768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.37D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00233 0.00688 0.00884 0.01638 0.01640 0.01961 0.02119 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02162 0.02165 0.02190 0.02202 0.02211 0.02234 0.02259 0.02328 0.03095 0.04737 0.04866 0.04866 0.04964 0.05792 0.06490 0.06494 0.06780 0.09688 0.11481 0.13668 0.13711 0.14569 0.15720 0.15998 0.15999 0.16000 0.16000 0.16004 0.16006 0.16028 0.19379 0.22000 0.22011 0.22081 0.22933 0.23006 0.23606 0.24057 0.24450 0.24680 0.24913 0.25000 0.25000 0.25006 0.25645 0.33331 0.33478 0.34001 0.34015 0.34036 0.34179 0.34679 0.35110 0.35166 0.35173 0.35178 0.35208 0.35227 0.35274 0.35445 0.36620 0.37174 0.42258 0.42431 0.42763 0.43481 0.46257 0.46455 0.46483 0.46524 0.46554 0.47255 0.47957 0.49584 0.51698 0.53667 1.23971 1.27760 RFO step: Lambda=-2.13224014D-07. 1 2 3 0.00172336 0.00000236 0.00000000 0.00000115 0.00000019 0.00000019 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 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 3.71962 3.29043 3.71971 3.29042 2.67417 2.67372 2.26823 2.26824 2.68474 2.68366 2.83406 2.68479 2.68362 2.83399 2.66943 2.67441 2.66957 2.67444 2.66069 2.07106 2.66060 2.07106 2.66265 2.07146 2.66266 2.07148 2.06654 2.06656 2.06738 2.06738 2.07812 2.07814 2.07813 2.07814 1.73192 1.73198 2.12113 2.07033 2.10612 2.10674 2.07022 2.10616 2.10681 2.02164 2.14686 2.11147 2.02143 2.14733 2.11125 2.11090 2.08756 2.08472 2.11093 2.08756 2.08469 2.11473 2.08752 2.08089 2.11481 2.08751 2.08082 2.08218 2.07813 2.12287 2.08231 2.07805 2.12283 2.07671 2.10432 2.10201 2.07679 2.10441 2.10184 1.89330 1.83228 1.83398 1.98095 1.97961 1.93106 1.89330 1.83225 1.83393 1.98100 1.97963 1.93107 3.16502 3.16503 3.13140 3.13139 3.13294 1.00984 -1.02777 3.13334 1.01020 -1.02738 -2.60285 0.62414 -2.60710 0.61938 0.00105 3.14108 -3.13942 0.00060 0.00001 3.13146 3.14049 -0.01125 1.58293 -2.67105 -0.44759 -1.55752 0.47169 2.69515 0.00109 3.14108 -3.13933 0.00066 -0.00006 3.13146 3.14036 -0.01131 1.58299 -2.67100 -0.44749 -1.55741 0.47179 2.69530 -3.06920 0.06878 -0.01113 3.12684 3.06406 -0.05951 0.01213 -3.11143 -3.06977 0.06828 -0.01117 3.12689 3.06460 -0.05891 0.01213 -3.11138 0.00443 -3.13345 -3.13560 0.00971 0.00444 -3.13351 -3.13555 0.00968 -0.00650 3.11709 -3.13799 -0.01440 -0.00644 3.11709 -3.13800 -0.01446 0.00002 0.00007 0.00002 0.00007 -0.00003 0.00007 0.00018 0.00018 -0.00002 0.00005 0.00001 -0.00002 0.00005 0.00002 -0.00001 0.00008 -0.00003 0.00007 0.00002 0.00001 0.00003 0.00001 -0.00005 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00008 -0.00005 0.00012 -0.00010 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00014 0.00006 0.00007 -0.00006 -0.00006 -0.00012 0.00014 0.00006 0.00006 -0.00006 -0.00006 -0.00012 -0.00023 -0.00022 -0.00008 -0.00008 0.00031 0.00027 0.00034 0.00030 0.00026 0.00034 0.00038 0.00037 0.00042 0.00041 0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 0.00004 0.00011 0.00024 -0.00003 0.00008 0.00021 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00004 0.00011 0.00024 -0.00003 0.00007 0.00020 -0.00007 -0.00001 -0.00007 -0.00001 -0.00006 0.00007 0.00003 0.00005 0.00001 -0.00002 -0.00007 -0.00002 -0.00007 0.00008 0.00004 0.00006 0.00003 -0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00006 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00006 -0.00002 0.00046 0.00014 0.00047 0.00013 -0.00012 0.00009 0.00017 0.00016 -0.00002 0.00011 -0.00007 -0.00003 0.00012 -0.00005 -0.00001 0.00016 -0.00006 0.00014 0.00003 0.00003 0.00005 0.00003 -0.00011 0.00002 -0.00011 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00006 -0.00008 0.00001 0.00007 -0.00004 -0.00001 0.00005 0.00000 0.00004 -0.00005 0.00000 -0.00006 0.00004 0.00009 -0.00004 -0.00005 0.00008 -0.00004 -0.00004 0.00002 -0.00005 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00008 0.00006 0.00002 0.00004 -0.00021 0.00018 0.00000 -0.00023 0.00023 0.00004 -0.00027 -0.00020 0.00013 0.00007 0.00016 0.00003 -0.00027 -0.00020 0.00013 0.00008 0.00017 -0.00083 -0.00084 -0.00015 -0.00014 -0.00120 -0.00122 -0.00120 -0.00125 -0.00127 -0.00126 -0.00043 -0.00027 0.00019 0.00046 -0.00001 -0.00012 -0.00004 -0.00015 0.00002 -0.00002 0.00005 0.00001 0.00156 0.00132 0.00174 0.00152 0.00129 0.00170 -0.00002 -0.00010 -0.00005 -0.00014 0.00002 -0.00003 0.00006 0.00000 0.00154 0.00131 0.00173 0.00151 0.00127 0.00169 0.00023 0.00022 0.00008 0.00006 -0.00024 -0.00027 -0.00007 -0.00011 0.00033 0.00029 0.00006 0.00003 -0.00034 -0.00041 -0.00005 -0.00013 -0.00004 -0.00002 0.00007 0.00009 -0.00002 0.00001 0.00007 0.00010 0.00002 0.00006 0.00006 0.00010 0.00002 0.00008 0.00007 0.00014 0.00035 0.00002 0.00036 0.00002 -0.00023 0.00005 0.00016 0.00016 0.00000 0.00012 -0.00004 -0.00001 0.00012 -0.00001 0.00000 0.00017 -0.00004 0.00014 0.00004 0.00004 0.00007 0.00003 -0.00009 0.00002 -0.00008 0.00002 0.00002 0.00002 0.00004 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00006 0.00003 -0.00009 0.00002 0.00007 -0.00004 -0.00001 0.00005 0.00012 -0.00003 -0.00009 0.00012 -0.00016 0.00002 0.00009 -0.00002 -0.00008 0.00008 -0.00003 -0.00006 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00005 -0.00007 0.00009 -0.00002 0.00008 -0.00021 0.00013 0.00002 -0.00021 0.00019 0.00018 -0.00021 -0.00014 0.00007 0.00001 0.00005 0.00018 -0.00021 -0.00014 0.00007 0.00002 0.00005 -0.00106 -0.00106 -0.00023 -0.00022 -0.00089 -0.00095 -0.00086 -0.00095 -0.00101 -0.00091 -0.00005 0.00010 0.00061 0.00087 0.00002 -0.00009 -0.00004 -0.00016 0.00003 -0.00001 0.00010 0.00005 0.00166 0.00156 0.00170 0.00160 0.00149 0.00164 0.00002 -0.00008 -0.00005 -0.00015 0.00003 -0.00002 0.00010 0.00004 0.00165 0.00154 0.00169 0.00158 0.00147 0.00163 0.00022 0.00015 0.00007 0.00000 -0.00017 -0.00025 -0.00002 -0.00010 0.00031 0.00023 0.00004 -0.00004 -0.00026 -0.00037 0.00001 -0.00010 -0.00007 0.00000 0.00004 0.00012 -0.00005 0.00003 0.00004 0.00013 -0.00004 0.00004 0.00001 0.00009 -0.00005 0.00006 0.00001 0.00012 3.71997 3.29046 3.72007 3.29044 2.67394 2.67377 2.26839 2.26839 2.68474 2.68377 2.83402 2.68477 2.68374 2.83398 2.66943 2.67457 2.66952 2.67458 2.66073 2.07109 2.66066 2.07109 2.66256 2.07149 2.66259 2.07149 2.06657 2.06657 2.06742 2.06741 2.07815 2.07814 2.07815 2.07814 1.73189 1.73193 2.12116 2.07024 2.10614 2.10681 2.07018 2.10615 2.10686 2.02176 2.14683 2.11137 2.02155 2.14717 2.11127 2.11100 2.08754 2.08465 2.11102 2.08753 2.08464 2.11474 2.08749 2.08090 2.11480 2.08749 2.08085 2.08218 2.07818 2.12282 2.08224 2.07813 2.12281 2.07679 2.10412 2.10214 2.07681 2.10421 2.10203 1.89349 1.83207 1.83384 1.98102 1.97963 1.93111 1.89348 1.83203 1.83380 1.98107 1.97964 1.93112 3.16396 3.16396 3.13117 3.13116 3.13205 1.00889 -1.02863 3.13239 1.00919 -1.02830 -2.60291 0.62424 -2.60649 0.62025 0.00108 3.14098 -3.13946 0.00044 0.00005 3.13145 3.14058 -0.01120 1.58459 -2.66949 -0.44589 -1.55592 0.47318 2.69678 0.00111 3.14100 -3.13938 0.00052 -0.00003 3.13143 3.14046 -0.01127 1.58464 -2.66946 -0.44579 -1.55583 0.47326 2.69693 -3.06898 0.06892 -0.01106 3.12684 3.06390 -0.05975 0.01212 -3.11153 -3.06946 0.06851 -0.01112 3.12684 3.06434 -0.05928 0.01214 -3.11148 0.00436 -3.13345 -3.13555 0.00983 0.00439 -3.13348 -3.13551 0.00981 -0.00654 3.11713 -3.13798 -0.01431 -0.00649 3.11715 -3.13799 -0.01435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000029 0.006307 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.241887e-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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 18 20 19 21 8 9 20 21 10 12 18 11 13 19 14 16 15 17 14 22 15 23 16 24 17 25 26 27 28 29 30 31 32 33 1.9683 1.7412 1.9684 1.7412 1.4151 1.4149 1.2003 1.2003 1.4207 1.4201 1.4997 1.4207 1.4201 1.4997 1.4126 1.4152 1.4127 1.4153 1.408 1.096 1.4079 1.096 1.409 1.0962 1.409 1.0962 1.0936 1.0936 1.094 1.094 1.0997 1.0997 1.0997 1.0997 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 18 19 8 10 10 12 11 11 13 3 3 14 3 3 15 6 6 14 7 7 15 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 1 1 1 6 6 30 2 2 2 7 7 32 1 2 3 6 6 6 7 7 7 8 8 8 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 18 18 18 18 18 18 19 19 19 19 19 19 20 21 9 12 18 18 13 19 19 14 16 16 15 17 17 14 22 22 15 23 23 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 6 30 31 30 31 31 7 32 33 32 33 33 99.2316 99.2354 121.5316 118.621 120.6718 120.7071 118.6149 120.6738 120.7113 115.8317 123.0063 120.978 115.8197 123.0328 120.9658 120.9457 119.6083 119.4459 120.9475 119.6083 119.4441 121.1651 119.606 119.2264 121.1696 119.6057 119.2223 119.2999 119.0681 121.6317 119.3075 119.0633 121.6289 118.9868 120.5688 120.4363 118.9914 120.5741 120.4264 108.4783 104.9818 105.0792 113.5001 113.4235 110.6418 108.4784 104.98 105.0767 113.5027 113.4242 110.6421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 1 2 1 20 21 20 4 5 4 31 33 31 -1 -1 -2 181.3423 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 181.3426 179.416 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 20 20 20 21 21 21 9 9 8 8 12 12 18 18 10 10 18 18 10 10 10 12 12 12 13 13 19 19 11 11 19 19 11 11 11 13 13 13 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 1 1 1 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 18 18 18 19 19 19 8 8 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 30 31 7 32 33 14 16 15 17 14 22 14 22 16 24 16 24 1 30 31 1 30 31 15 23 15 23 17 25 17 25 2 32 33 2 32 33 10 26 10 26 12 28 12 28 11 27 11 27 13 29 13 29 8 26 8 26 9 27 9 27 8 28 8 28 9 29 9 179.5041 57.8595 -58.8871 179.5269 57.8803 -58.8648 -149.1326 35.7605 -149.3758 35.4879 0.0603 179.9704 -179.8755 0.0345 0.0007 179.4196 179.9366 -0.6446 90.6954 -153.0398 -25.645 -89.2391 27.0257 154.4205 0.0626 179.9708 -179.8702 0.0379 -0.0037 179.4192 179.9291 -0.648 90.6986 -153.0372 -25.6391 -89.2328 27.0313 154.4295 -175.852 3.9407 -0.6378 179.1549 175.5578 -3.4094 0.6953 -178.2719 -175.8848 3.9123 -0.6397 179.1573 175.5887 -3.3753 0.6951 -178.2688 0.2537 -179.5335 -179.6565 0.5563 0.2546 -179.5371 -179.6537 0.5546 -0.3725 178.5961 -179.7935 -0.8249 -0.3692 178.5964 -179.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.3139999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,18,19,20,21,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.3,14.3,15.3,16.3,17.1,18.1/rA:33SSON1N1C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHH/rB:;;;;;;s3;s3;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s1s6;s2s7;s1s4;s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.911403 0.000000 6.557824 6.557772 0.000000 2.849619 12.484777 9.154771 0.000000 12.484808 2.849601 9.154766 15.044513 0.000000 2.758834 8.716434 4.150845 5.049241 11.479419 0.000000 8.716435 2.758763 4.150885 11.479400 5.049222 7.105129 0.000000 5.253906 7.072123 1.360983 7.803387 9.784500 2.789862 4.932997 0.000000 7.083160 5.231272 1.384867 9.796864 7.779720 4.948933 2.766019 2.349899 0.000000 3.550880 9.058052 3.658417 5.830485 11.763461 1.394730 7.086907 2.416091 4.673608 0.000000 9.058159 3.550936 3.658398 11.763534 5.830514 7.086967 1.394861 4.654542 2.395492 7.006156 0.000000 3.550974 7.544595 3.658659 5.890160 10.351409 1.394990 6.137232 2.415982 4.201828 2.415913 6.089516 0.000000 7.544662 3.550912 3.658722 10.351468 5.890160 6.137274 1.394910 4.189208 2.395318 6.089477 2.415946 5.309504 0.000000 4.754296 8.310732 2.386580 7.189672 10.970849 2.415831 6.095130 1.394937 3.515408 1.394803 5.899746 2.789574 5.198415 0.000000 8.310765 4.754347 2.386501 10.970828 7.189745 6.095094 2.416002 3.494375 1.383227 5.899698 1.394874 5.198356 2.789673 4.726262 0.000000 4.754476 6.628831 2.387115 7.238204 9.441025 2.416112 4.959124 1.395010 2.858613 2.789818 4.775308 1.394785 4.258386 2.416045 3.815045 0.000000 6.628830 4.754506 2.387086 9.441012 7.238301 4.959061 2.416159 2.845347 1.383104 4.775174 2.789873 4.258302 1.394897 3.814996 2.416084 3.144237 0.000000 1.818937 9.809794 5.641912 3.599836 12.546669 1.491068 8.416629 4.280929 6.404155 2.499692 8.477708 2.499864 7.402648 3.781391 7.540687 3.781581 6.308007 0.000000 9.809811 1.818936 5.641929 12.546670 3.599865 8.416642 1.491044 6.389253 4.257062 8.477636 2.499761 7.402616 2.499808 7.540709 3.781517 6.308066 3.781640 9.657320 0.000000 1.689596 11.421256 8.074823 1.160047 13.989409 4.028655 10.348349 6.734164 8.680020 4.827245 10.651799 4.870016 9.205425 6.153032 9.873355 6.186716 8.292371 2.655155 11.425690 0.000000 11.421233 1.689569 8.074783 13.989355 1.160056 10.348330 4.028599 8.668047 6.710699 10.651680 4.827279 9.205336 4.869960 9.873327 6.153093 8.292357 6.186759 11.425648 2.655155 12.929920 0.000000 3.607344 10.052682 4.530200 5.585222 12.715933 2.162667 8.020999 3.395885 5.595276 1.086908 7.965120 3.405976 6.971739 2.146615 6.842503 3.876657 5.655245 2.719759 9.406797 4.669937 11.619555 0.000000 10.052735 3.607396 4.530134 12.715948 5.585237 8.021013 2.162744 5.575738 3.377494 7.965083 1.086853 6.971730 3.405947 6.842510 2.146632 5.655331 3.876657 9.406824 2.719825 11.619620 4.669978 8.933348 0.000000 3.609454 7.499809 4.530901 5.696186 10.296545 2.162588 6.477088 3.395984 4.883251 3.405735 6.483483 1.086904 5.724680 3.876410 5.738963 2.146846 4.865623 2.719423 7.619665 4.749348 9.154487 4.312448 7.303171 0.000000 7.499921 3.609540 4.531038 10.296672 5.696274 6.477209 2.162610 4.874146 3.377624 6.483469 3.405890 5.724793 1.087011 5.739052 3.876615 4.865810 2.147013 7.619767 2.719435 9.154635 4.749386 7.303183 4.312543 6.070537 0.000000 5.537796 8.836685 2.634644 7.902795 11.393652 3.398310 6.420524 2.157947 3.813975 2.151000 6.180606 3.876151 5.552040 1.086590 4.978036 3.402899 4.172007 4.649249 7.870880 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2.180937 7.012650 3.425406 5.099055 3.438294 7.084722 1.096172 6.020802 3.921393 6.226883 2.166837 4.974103 2.748198 8.241022 4.828702 9.902658 4.347037 8.021006 0.000000 8.248155 3.668502 4.646283 11.051408 5.811621 7.010373 2.180924 5.098030 3.425445 7.081711 3.438252 6.019975 1.096178 6.224232 3.921295 4.974156 2.166801 8.238503 2.748243 9.898583 4.829106 8.017324 4.347029 6.292195 0.000000 5.617997 9.147099 2.581285 8.167244 11.830365 3.460624 6.634182 2.166191 3.891487 2.189365 6.168045 3.918537 5.925529 1.093567 4.872393 3.441887 4.559199 4.725344 8.112716 7.083862 10.712242 2.520403 7.000582 5.014614 6.615658 0.000000 9.148364 5.617961 2.580883 11.832311 8.166962 6.636471 3.460613 3.892912 2.166211 6.169661 2.189297 5.928233 3.918442 4.873323 1.093575 4.561563 3.441831 8.115278 4.725295 10.713970 7.083655 7.001984 2.520284 6.618797 5.014525 4.831280 0.000000 5.593926 6.106640 2.754092 8.131507 8.995540 3.455154 4.641839 2.185080 2.790332 3.923975 4.597943 2.178060 3.854131 3.452198 3.792081 1.094011 2.839258 4.714683 5.941860 7.052057 7.811036 5.019915 5.522519 2.498512 4.399727 4.342203 4.285200 0.000000 6.102932 5.593735 2.754555 8.991789 8.131741 4.638663 3.455113 2.788736 2.185153 4.594678 3.923936 3.851795 2.177959 3.789400 3.452212 2.837864 1.094011 5.938557 4.714595 7.807302 7.052148 5.519049 5.019878 4.397843 2.498287 4.282758 4.342264 2.719900 0.000000 2.490548 10.749681 6.267556 3.719616 13.551280 2.184893 9.325181 4.874610 7.089676 3.434868 9.296060 2.721738 8.286489 4.616311 8.263366 4.111813 7.100029 1.099696 10.623496 2.924133 12.400531 3.760636 10.229244 2.514460 8.550954 5.577284 8.488585 4.813292 6.397577 0.000000 2.491978 11.615354 6.240457 3.734010 14.431223 2.183973 9.815796 4.873321 7.305338 2.715216 9.671138 3.437787 8.780676 4.105626 8.500517 4.621084 7.463918 1.099703 11.207006 2.935183 13.273798 2.505033 10.604213 3.765552 9.124213 4.824214 8.616091 5.571481 6.742269 1.808680 0.000000 10.746009 2.490565 6.267690 13.548012 3.720012 9.324027 2.184894 7.089297 4.874836 9.293743 3.434898 8.287012 2.721840 8.261140 4.616317 7.101171 4.111934 10.622193 1.099697 12.397141 2.924427 10.226037 3.760672 8.552574 2.514611 8.485408 5.577274 6.400557 4.813272 10.903739 11.481086 0.000000 11.613149 2.491986 6.240415 14.429750 3.733860 9.815931 2.183951 7.305510 4.873511 9.669969 2.715228 8.782299 3.437812 8.499063 4.105606 7.465770 4.621142 11.207231 1.099705 13.272088 2.935068 10.602251 2.505049 9.126985 3.765629 8.613474 4.824164 6.745665 5.571453 11.482701 11.993984 1.808685 0.000000 0.5790786 0.0723527 0.0664231 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= 228 228 228 228 228 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 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= 12561 NPrTT= 63310 LenC2= 9554 LenP2D= 29767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.08D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1596.04392262518 -1595.92452513323 0.119397491954 -1596.27588228228 -0.351357149047 -1596.36253825644 -0.086655974158 -1596.41853826779 -0.056000011359 -1596.42498305782 -0.006444790023 -1596.42567076782 -0.000687710007 -1596.42568488487 -0.000014117049 -1596.42580499204 -0.000120107162 -1596.42580197779 0.000003014247 -1596.42580560949 -0.000003631704 -1596.42580560317 0.000000006323 -1596.42580567524 -0.000000072067 -1596.42580567700 -0.000000001768 -1596.42580567713 -0.000000000124 -1596.42580567718 -0.000000000049 -1596.42580567713 0.000000000043 -1596.42580568 17 1.592003972763e+03 -6.993022148377e+03 2.184541557049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.92766726e-02 1.81058780e+00 -7.48375699e-03 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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023478489 -0.017276691 -0.029816486 -0.023570806 -0.017203710 0.029795914 0.011843729 0.037825556 -0.001715505 -0.078987235 -0.028604034 0.019638176 0.078894665 -0.028593675 -0.019600211 -0.012908345 -0.011406444 -0.002071839 0.012615157 -0.011147733 0.002199960 -0.018490466 -0.013594779 0.000666477 -0.006189563 0.001508543 0.002649681 -0.000479919 0.007263006 -0.004572539 0.002108344 0.007459165 0.005485544 0.007628316 -0.002097877 0.004780097 -0.007261053 -0.003601065 -0.005908775 -0.002720921 0.013128280 -0.009378106 0.010810350 0.012931807 0.012140713 0.001735166 -0.011709049 0.013288449 0.001452446 -0.018314333 -0.017733443 -0.007875069 0.027754122 0.030303688 0.008046740 0.027598222 -0.030204054 0.052167552 0.017239915 -0.014166771 -0.052076264 0.017280645 0.014087949 -0.005148976 0.000678363 -0.002793137 0.005269772 0.000552864 0.002742839 -0.001340144 -0.004679259 0.003521590 0.001469912 -0.004636868 -0.003428507 0.003062974 0.004614058 -0.002659386 -0.003307860 0.004617374 0.002636089 0.006417433 0.000779333 0.000828796 -0.006599932 0.000972559 -0.000663468 -0.000289809 -0.004783069 0.002486563 -0.004209073 0.000096877 -0.003564060 0.000285946 -0.004752921 -0.002507679 0.004168440 0.000100818 0.003531443 0.078987235 0.018380232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1596.45938130006 -1596.45941137685 -0.000030076787 -1596.45940482742 0.000006549427 -1596.45941259657 -0.000007769154 -1596.45941285627 -0.000000259699 -1596.45941289546 -0.000000039188 -1596.45941290814 -0.000000012679 -1596.45941290826 -0.000000000123 -1596.45941290836 -0.000000000092 -1596.45941290831 0.000000000051 -1596.45941291 10 1.590270318635e+03 -6.886075098800e+03 2.132168281465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V V V V V V V V V V -88.142264 -88.142214 -18.832631 -14.026837 -14.026797 -10.000509 -10.000490 -9.970008 -9.969964 -9.965993 -9.965955 -9.950792 -9.950719 -9.942706 -9.942653 -9.941683 -9.941625 -9.939933 -9.939871 -9.937036 -9.936967 -7.742366 -7.742317 -5.766406 -5.766357 -5.760528 -5.760478 -5.750963 -5.750914 -1.014243 -0.844174 -0.844131 -0.821865 -0.812611 -0.770501 -0.762038 -0.728134 -0.714731 -0.711215 -0.706848 -0.657668 -0.630227 -0.593406 -0.591037 -0.572971 -0.548721 -0.524431 -0.477919 -0.469370 -0.469039 -0.463471 -0.463154 -0.452593 -0.430672 -0.422263 -0.412452 -0.410823 -0.405127 -0.405011 -0.380960 -0.380613 -0.367437 -0.365466 -0.362701 -0.357400 -0.347005 -0.341010 -0.332910 -0.331972 -0.321688 -0.320739 -0.312627 -0.310857 -0.299939 -0.295221 -0.263791 -0.260028 -0.252339 -0.236071 -0.235996 -0.221679 -0.098595 -0.089868 -0.076555 -0.066833 -0.054738 -0.047702 -0.009621 -0.008835 -0.008777 -0.007396 0.007474 0.009819 0.036129 0.059546 0.062111 0.071711 0.082087 0.095841 0.100528 0.114694 0.119099 0.120930 0.128287 0.129964 0.131823 0.131880 0.138535 0.139546 0.142834 0.177716 0.180143 0.183214 0.185853 0.199309 0.226983 0.232753 0.242439 0.244845 0.255994 0.256799 0.258200 0.259671 0.273137 0.279194 0.282677 0.284662 0.293584 0.296241 0.305079 0.307948 0.309197 0.309946 0.316750 0.318023 0.331819 0.332801 0.333328 0.336577 0.346627 0.353201 0.357488 0.358657 0.362853 0.370853 0.383920 0.389157 0.392180 0.397262 0.399101 0.401441 0.403620 0.416883 0.420122 0.445731 0.454490 0.458126 0.467106 0.471588 0.492362 0.500180 0.513274 0.526208 0.541647 0.542101 0.549256 0.550303 0.552341 0.567297 0.585292 0.590600 0.592856 0.610881 0.612533 0.622180 0.626897 0.639990 0.644997 0.663320 0.665780 0.676508 0.678130 0.714723 0.718976 0.720235 0.732402 0.753925 0.781313 0.781785 0.851034 0.853551 0.856853 0.879894 0.895685 0.910866 0.917502 0.924431 0.935913 0.940148 0.958180 0.974333 0.999394 1.007630 1.021853 1.032406 1.085529 1.087402 1.108849 1.146380 1.150956 1.167768 1.214942 1.258224 1.259927 1.302113 1.312355 1.324503 1.352413 1.439683 1.443740 1.780881 5.091433 5.092645 5.100776 5.101123 5.180114 5.185302 7.316972 7.317860 22.255546 22.281249 22.430520 22.431367 22.477116 22.481833 22.540367 22.543166 22.563031 22.564390 22.623881 22.626148 22.653718 22.683682 22.744115 22.745964 31.465051 31.465158 41.548219 191.553180 191.554029 121.096302 121.096302 29.115236 22.048153 22.048153 15.956941 15.956998 15.956475 15.956479 15.950576 15.950577 15.955706 15.955706 15.954950 15.954971 15.955066 15.955068 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74112 1.22724 0.97890 1.00722 1.10673 0.81564 1.79187 1.80205 1.79931 0.21188 0.21023 0.21084 0.61670 0.74726 0.70965 0.42516 0.67181 0.63906 0.74112 1.22724 0.97890 1.00722 1.10672 0.81564 1.79188 1.80207 1.79929 0.21188 0.21023 0.21084 0.61678 0.74747 0.70935 0.42524 0.67223 0.63862 1.13226 0.85941 0.93965 0.90741 0.96862 1.18189 1.30043 0.16019 0.37639 0.47034 1.16050 0.82956 0.96238 0.73908 1.01571 0.85703 0.81559 0.16572 0.21978 0.22032 1.16050 0.82956 0.96238 0.73908 1.01562 0.85716 0.81557 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0.81407 0.72182 0.87054 0.92298 0.87676 0.82430 0.15844 0.24526 0.20080 1.17439 0.81407 0.72183 0.87051 0.92296 0.87700 0.82406 0.15855 0.24544 0.20054 1.17463 0.81403 0.79482 0.45488 0.90569 0.82017 0.81275 0.14623 0.21836 0.22316 1.17463 0.81403 0.79482 0.45489 0.90564 0.82017 0.81279 0.14628 0.21836 0.22312 0.51421 0.24000 0.51422 0.24001 0.51407 0.24146 0.51408 0.24150 0.51033 0.22498 0.51033 0.22501 0.51169 0.21560 0.51170 0.21565 0.50883 0.19631 0.50893 0.19658 0.50884 0.19632 0.50893 0.19660 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 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.287337 0.287286 -0.296583 0.014318 0.014285 0.475780 0.475796 0.336234 0.336130 -0.337105 -0.337105 -0.345050 -0.345105 -0.374511 -0.374490 -0.351461 -0.351407 -0.809354 -0.809347 -0.364722 -0.364740 0.245790 0.245770 0.244461 0.244428 0.264695 0.264658 0.272706 0.272651 0.294858 0.294486 0.294844 0.294466 0.00000 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0.000008232 -0.000035217 -0.000047822 0.000097034 0.000012734 -0.000013891 -0.000088063 0.000007107 0.000011981 0.000027458 0.000008646 0.000000179 -0.000057908 0.000017899 0.000006477 -0.000105059 -0.000100407 0.000058188 0.000083015 -0.000099482 -0.000072581 0.000002765 0.000022852 0.000023263 0.000007111 0.000020021 -0.000025295 0.000116631 -0.000013764 -0.000053878 -0.000114673 -0.000013646 0.000052099 -0.000006434 0.000004626 -0.000010669 0.000006704 0.000002919 0.000009804 -0.000007487 -0.000004854 0.000002788 0.000008425 -0.000002613 -0.000002471 -0.000004380 0.000002996 -0.000004937 0.000003625 0.000000683 0.000004373 0.000018566 0.000016242 -0.000009089 -0.000020637 0.000019121 0.000013705 -0.000004269 -0.000001741 -0.000001311 0.000004717 -0.000001513 -0.000022414 0.000003787 -0.000001462 0.000001295 -0.000005208 -0.000001532 0.000022439 300.3139999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,18,19,20,21,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.3,14.3,15.3,16.3,17.1,18.1/rA:33SSON1N1C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHH/rB:;;;;;;s3;s3;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s1s6;s2s7;s1s4;s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000052736 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.3139999999998 0 1 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,18,19,20,21,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.3,14.3,15.3,16.3,17.1,18.1/rA:33SSON1N1C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHH/rB:;;;;;;s3;s3;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s1s6;s2s7;s1s4;s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29331.inp" -scrdir="/scratch/" chk=000052736-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 000052736 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000048 0.029044 0.009847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.187989e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.1770738456 250 576 250 81 81 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 0 300.3139999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,18,19,20,21,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.3,14.3,15.3,16.3,17.1,18.1/rA:33SSON1N1C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHH/rB:;;;;;;s3;s3;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s1s6;s2s7;s1s4;s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.099628 0.000000 6.654672 6.654344 0.000000 2.941296 13.711134 9.392361 0.000000 13.710179 2.941294 9.392224 16.315689 0.000000 2.827497 9.458587 4.240922 5.228858 12.277238 0.000000 9.456757 2.827513 4.240895 12.275959 5.228938 7.637390 0.000000 5.289771 7.378566 1.415110 7.987098 10.187200 2.829876 5.183405 0.000000 7.377795 5.289868 1.414874 10.186620 7.987309 5.183297 2.830075 2.469530 0.000000 3.625816 9.675555 3.693030 6.062783 12.467301 1.420702 7.527050 2.434032 4.862340 0.000000 9.675040 3.625902 3.692783 12.467501 6.062687 7.528130 1.420727 4.862981 2.434146 7.281536 0.000000 3.609842 8.205169 3.751607 6.045287 11.042685 1.420129 6.620694 2.433293 4.403173 2.442962 6.583593 0.000000 8.202257 3.609820 3.751645 11.040057 6.045625 6.619376 1.420112 4.402567 2.433369 6.581448 2.442891 5.635010 0.000000 4.812120 8.736583 2.395831 7.413335 11.499435 2.461306 6.411118 1.412600 3.657761 1.407977 6.055923 2.825253 5.590917 0.000000 8.736763 4.812107 2.395536 11.500171 7.413198 6.412455 2.461305 3.658658 1.412674 6.056459 1.407927 5.593001 2.825149 4.790763 0.000000 4.802695 7.060342 2.487430 7.400990 9.924860 2.464372 5.309631 1.415235 3.016842 2.830143 5.189336 1.409014 4.429708 2.460956 4.185251 0.000000 7.057817 4.802643 2.487549 9.922459 7.401263 5.307989 2.464416 3.015951 1.415253 5.187170 2.830103 4.429067 1.409020 4.183185 2.460887 3.188558 0.000000 1.968339 10.700463 5.740197 3.807798 13.493401 1.499720 9.026496 4.329589 6.660342 2.537978 8.981230 2.537930 7.951851 3.834586 7.893808 3.837130 6.690228 0.000000 10.698184 1.968387 5.740138 13.491753 3.807933 9.026432 1.499685 6.660394 4.329752 8.979944 2.537994 7.953251 2.537936 7.892293 3.834555 6.691915 3.837158 10.373700 0.000000 1.741222 12.626018 8.252213 1.200296 15.237458 4.157029 11.115711 6.855673 9.025685 4.995166 11.314725 4.978190 9.873703 6.308924 10.355326 6.297660 8.745250 2.829464 12.342255 0.000000 12.625380 1.741217 8.252010 15.237781 1.200298 11.117163 4.157088 9.026320 6.855845 11.314756 4.995119 9.876414 4.978421 10.354765 6.308821 8.747684 6.297828 12.344105 2.829579 14.155310 0.000000 3.691054 10.716865 4.562091 5.840685 13.481766 2.181300 8.482946 3.426227 5.793101 1.095956 8.209984 3.438034 7.535020 2.168105 6.955857 3.926096 6.138233 2.747967 9.939992 4.856242 12.338914 0.000000 10.716859 3.691221 4.561759 13.482701 5.840451 8.484654 2.181325 5.794003 3.426315 8.210494 1.095959 7.537745 3.437984 6.955669 2.168044 6.140751 3.926059 9.942025 2.748013 12.339537 4.856125 9.120869 0.000000 3.668511 8.252341 4.646206 5.811039 11.055443 2.180937 7.012650 3.425407 5.099056 3.438295 7.084722 1.096172 6.020801 3.921393 6.226883 2.166836 4.974103 2.748199 8.241022 4.828702 9.902658 4.347037 8.021007 0.000000 8.248155 3.668502 4.646283 11.051408 5.811620 7.010372 2.180924 5.098029 3.425445 7.081712 3.438252 6.019975 1.096178 6.224232 3.921295 4.974156 2.166801 8.238502 2.748242 9.898583 4.829106 8.017324 4.347029 6.292195 0.000000 5.617996 9.147100 2.581285 8.167244 11.830365 3.460623 6.634182 2.166191 3.891488 2.189365 6.168046 3.918537 5.925529 1.093567 4.872394 3.441887 4.559199 4.725344 8.112716 7.083861 10.712242 2.520402 7.000583 5.014614 6.615659 0.000000 9.148364 5.617962 2.580884 11.832312 8.166962 6.636471 3.460613 3.892913 2.166211 6.169661 2.189298 5.928233 3.918442 4.873324 1.093576 4.561564 3.441831 8.115279 4.725295 10.713970 7.083655 7.001984 2.520284 6.618797 5.014525 4.831281 0.000000 5.593925 6.106640 2.754091 8.131507 8.995540 3.455153 4.641839 2.185080 2.790332 3.923975 4.597943 2.178060 3.854131 3.452198 3.792082 1.094010 2.839258 4.714682 5.941860 7.052056 7.811036 5.019914 5.522519 2.498511 4.399727 4.342203 4.285200 0.000000 6.102932 5.593735 2.754555 8.991789 8.131741 4.638662 3.455113 2.788736 2.185153 4.594678 3.923936 3.851796 2.177959 3.789401 3.452212 2.837864 1.094011 5.938557 4.714595 7.807302 7.052148 5.519049 5.019878 4.397843 2.498287 4.282758 4.342264 2.719900 0.000000 2.490548 10.749680 6.267556 3.719617 13.551279 2.184894 9.325181 4.874610 7.089676 3.434868 9.296060 2.721738 8.286489 4.616312 8.263366 4.111813 7.100029 1.099697 10.623496 2.924133 12.400530 3.760637 10.229244 2.514460 8.550954 5.577284 8.488585 4.813292 6.397577 0.000000 2.491978 11.615354 6.240458 3.734010 14.431222 2.183974 9.815796 4.873321 7.305339 2.715216 9.671138 3.437787 8.780675 4.105626 8.500517 4.621084 7.463918 1.099703 11.207006 2.935183 13.273798 2.505034 10.604214 3.765552 9.124213 4.824214 8.616091 5.571481 6.742269 1.808680 0.000000 10.746009 2.490565 6.267690 13.548012 3.720011 9.324027 2.184894 7.089297 4.874836 9.293744 3.434898 8.287013 2.721841 8.261140 4.616318 7.101172 4.111935 10.622193 1.099696 12.397141 2.924427 10.226037 3.760672 8.552574 2.514612 8.485409 5.577275 6.400557 4.813272 10.903739 11.481087 0.000000 11.613149 2.491987 6.240415 14.429751 3.733860 9.815931 2.183952 7.305510 4.873511 9.669969 2.715227 8.782299 3.437813 8.499063 4.105606 7.465771 4.621143 11.207231 1.099706 13.272088 2.935068 10.602250 2.505049 9.126985 3.765629 8.613474 4.824164 6.745666 5.571453 11.482701 11.993984 1.808686 0.000000 C16H12N2OS2 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 0 300.3139999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,18,19,20,21,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.3,14.3,15.3,16.3,17.1,18.1/rA:33SSON1N1C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHH/rB:;;;;;;s3;s3;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s1s6;s2s7;s1s4;s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5790785 0.0723527 0.0664231 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= 12561 NPrTT= 63310 LenC2= 9554 LenP2D= 29767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.08D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1596.08936567341 -1595.83169803849 0.257667634927 -1596.31257404516 -0.480876006673 -1596.37881057588 -0.066236530718 -1596.44859775047 -0.069787174589 -1596.45783852121 -0.009240770740 -1596.45918103481 -0.001342513599 -1596.45920736227 -0.000026327458 -1596.45921372305 -0.000006360787 -1596.45939593439 -0.000182211333 -1596.45939563141 0.000000302971 -1596.45939610292 -0.000000471501 -1596.45939635405 -0.000000251135 -1596.45939646124 -0.000000107194 -1596.45939646396 -0.000000002711 -1596.45939646414 -0.000000000187 -1596.45939646413 0.000000000013 -1596.45939646416 -0.000000000034 -1596.45939646 18 1.590270434385e+03 -6.886075393901e+03 2.132168489207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 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= 31375 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127633. 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= 31375 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= 1.37D-14 1.00D-09 XBig12= 8.58D+02 1.88D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 4.64D+02 7.69D+00. 99 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.81D+00 3.08D-01. 99 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.64D-03 8.00D-03. 88 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.00D-06 1.09D-04. 20 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 5.93D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.07D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 507 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.872 -0.002 201.531 0.336 -0.022 132.321 689.314 -0.009 401.474 -8.725 -0.056 248.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2412.100S 2017-05-18T07:48:30.000+02:00 -88.14226 -88.14221 -18.83263 -14.02683 -14.02680 -10.00051 -10.00049 -9.97001 -9.96996 -9.96599 -9.96595 -9.95079 -9.95072 -9.94270 -9.94265 -9.94168 -9.94163 -9.93993 -9.93987 -9.93703 -9.93697 -7.74236 -7.74231 -5.76640 -5.76635 -5.76052 -5.76047 -5.75096 -5.75091 -1.01424 -0.84417 -0.84413 -0.82187 -0.81261 -0.77050 -0.76204 -0.72813 -0.71473 -0.71122 -0.70685 -0.65767 -0.63023 -0.59341 -0.59104 -0.57297 -0.54872 -0.52443 -0.47792 -0.46937 -0.46904 -0.46347 -0.46315 -0.45259 -0.43067 -0.42226 -0.41245 -0.41082 -0.40513 -0.40501 -0.38096 -0.38061 -0.36744 -0.36547 -0.36270 -0.35740 -0.34700 -0.34101 -0.33291 -0.33197 -0.32169 -0.32074 -0.31263 -0.31085 -0.29994 -0.29522 -0.26379 -0.26003 -0.25234 -0.23607 -0.23599 -0.22168 -0.09859 -0.08987 -0.07656 -0.06684 -0.05474 -0.04770 -0.00962 -0.00883 -0.00877 -0.00739 0.00748 0.00982 0.03613 0.05955 0.06211 0.07171 0.08209 0.09584 0.10053 0.11470 0.11910 0.12093 0.12829 0.12997 0.13182 0.13188 0.13853 0.13955 0.14283 0.17772 0.18014 0.18322 0.18586 0.19931 0.22699 0.23276 0.24244 0.24485 0.25600 0.25680 0.25822 0.25967 0.27314 0.27920 0.28268 0.28467 0.29360 0.29625 0.30508 0.30795 0.30919 0.30994 0.31675 0.31802 0.33182 0.33280 0.33332 0.33657 0.34662 0.35321 0.35749 0.35867 0.36285 0.37086 0.38392 0.38916 0.39219 0.39726 0.39909 0.40144 0.40362 0.41690 0.42013 0.44574 0.45449 0.45813 0.46710 0.47159 0.49236 0.50018 0.51328 0.52622 0.54165 0.54210 0.54926 0.55030 0.55234 0.56730 0.58531 0.59060 0.59285 0.61088 0.61254 0.62218 0.62689 0.64000 0.64501 0.66331 0.66579 0.67651 0.67813 0.71473 0.71898 0.72024 0.73240 0.75393 0.78132 0.78179 0.85103 0.85356 0.85686 0.87991 0.89570 0.91086 0.91751 0.92443 0.93592 0.94015 0.95819 0.97433 0.99942 1.00764 1.02185 1.03241 1.08553 1.08740 1.10887 1.14640 1.15096 1.16777 1.21495 1.25823 1.25993 1.30211 1.31236 1.32451 1.35241 1.43968 1.44374 1.78088 5.09144 5.09265 5.10078 5.10112 5.18010 5.18529 7.31697 7.31786 22.25555 22.28125 22.43052 22.43137 22.47712 22.48183 22.54037 22.54317 22.56303 22.56439 22.62388 22.62615 22.65372 22.68368 22.74412 22.74596 31.46506 31.46516 41.54822 191.55318 191.55403 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 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.287348 0.287296 -0.296564 0.014316 0.014283 0.475805 0.475821 0.336203 0.336102 -0.337107 -0.337106 -0.345090 -0.345144 -0.374525 -0.374504 -0.351445 -0.351395 -0.809329 -0.809322 -0.364732 -0.364750 0.245790 0.245768 0.244483 0.244449 0.264705 0.264667 0.272705 0.272650 0.294850 0.294478 0.294836 0.294458 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 21 S S O N N C C C C C C C C C C C C C C C C 0.287348 0.287296 -0.296564 0.014316 0.014283 0.475805 0.475821 0.336203 0.336102 -0.091317 -0.091338 -0.100608 -0.100695 -0.109820 -0.109837 -0.078740 -0.078745 -0.220001 -0.220028 -0.364732 -0.364750 0.00000 -3.37946289e-03 1.87724814e+00 -5.47350644e-04 4.25872296e+02 -1.55388619e-03 2.01531151e+02 3.35565721e-01 -2.20404933e-02 1.32321051e+02 -2.7693 -0.8018 -0.0014 -0.0006 0.0018 8.8346 12.3238 21.5388 21.9834 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 12.3177 21.1582 21.8602 27.6304 34.4532 48.7154 59.3294 64.5487 81.7769 116.5995 121.5295 157.6167 179.1169 256.3480 266.1023 329.6990 339.1152 348.7788 379.9594 380.3982 390.0884 401.2528 405.2740 409.6027 413.7026 482.7155 497.2533 510.7849 565.2823 598.7561 608.4214 629.1852 630.7153 642.0544 647.1235 689.3680 730.6968 755.3572 786.6771 816.1040 828.8624 837.6915 846.3839 859.2476 859.6687 889.6686 890.4673 955.4117 960.9342 969.2971 974.4461 1005.2114 1005.8657 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