Gaussian 09 GINC-KIMIK2031 CBGUSER 000297960 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 407.2074999999998 0 1 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,12,13,11,24,25,14,15,1,2,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:39ClClSSO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9s10;s9;s10s12;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19093.inp" -scrdir="/scratch/" chk=000297960.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 000297960 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 35 35 32 32 16 16 16 16 14 14 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 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 5 6 9 14 7 8 10 15 11 12 11 13 26 27 13 28 29 30 31 16 18 17 19 20 32 21 33 22 34 23 35 24 36 25 37 24 38 25 39 1.7249 1.7218 1.447 1.4451 1.7295 1.7318 1.442 1.4585 1.7293 1.7297 1.4886 1.4855 1.5008 1.496 1.12 1.1204 1.5553 1.1074 1.1136 1.1117 1.1085 1.4026 1.3978 1.4 1.399 1.3948 1.0988 1.3964 1.0981 1.4004 1.1036 1.3982 1.0961 1.3998 1.0896 1.3987 1.0905 1.3942 1.0912 1.3974 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 9 7 7 7 8 8 10 3 3 11 4 4 11 9 9 9 10 10 26 9 9 9 13 13 28 10 10 10 12 12 30 3 3 16 4 4 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 1 1 20 2 2 21 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 9 14 9 14 14 8 10 15 10 15 15 11 12 12 11 13 13 10 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 16 18 18 17 19 19 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 24 38 38 25 39 39 20 22 22 21 23 23 120.3979 104.4844 110.6724 106.8155 107.4575 106.0608 119.7737 106.2595 110.7182 107.7887 108.2558 102.636 120.5904 122.026 107.4086 117.3384 116.9967 106.9612 106.6311 112.7979 108.299 113.0702 107.2321 108.5735 105.9616 112.8105 108.3546 111.7396 110.672 107.2913 106.711 107.796 112.5822 110.7526 111.1915 107.7816 118.7356 120.9583 120.2523 119.5992 119.9218 120.4687 120.3984 119.9308 119.6694 120.174 120.0869 119.7383 120.0936 121.2778 118.6261 120.0931 120.4602 119.4463 118.3605 120.896 120.7409 118.5111 120.7943 120.6937 118.6377 120.13 121.2323 118.5633 120.6931 120.7428 118.7201 119.0333 122.2465 118.8737 118.9398 122.1866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 6 6 14 14 5 5 6 6 9 9 7 7 8 8 15 15 7 7 8 8 10 10 3 3 3 12 12 12 3 3 3 11 11 11 4 4 4 13 13 13 4 4 4 11 11 11 9 9 9 28 28 28 29 29 29 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 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 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 11 12 11 12 11 12 16 18 16 18 16 18 11 13 11 13 11 13 17 19 17 19 17 19 10 26 27 10 26 27 13 28 29 13 28 29 9 26 27 9 26 27 12 30 31 12 30 31 10 30 31 10 30 31 10 30 31 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 1 22 1 22 2 23 2 23 1 20 1 20 2 21 2 21 -2.7545 -143.9898 -131.3653 87.3993 114.2328 -27.0025 -139.8229 37.5144 -6.5403 170.7969 107.4207 -75.2421 42.3185 171.5123 -87.236 41.9578 158.6167 -72.1895 -133.16 45.6802 -0.0179 178.8223 113.7877 -67.3721 -120.1848 4.5078 124.7009 26.0139 150.7066 -89.1003 126.5791 4.0166 -114.6211 -19.0285 -141.5911 99.7712 111.265 -13.2607 -132.9032 -22.5181 -147.0438 93.3138 -123.3396 117.6533 -1.0886 10.6258 -108.3812 132.8768 5.0676 122.1329 -118.0541 128.3082 -114.6265 5.1866 -112.1894 4.8759 124.689 178.5591 -1.0049 1.2025 -178.3615 -178.5095 2.0666 -1.2124 179.3636 179.447 -0.2224 0.6133 -179.0562 -179.4884 0.3157 -0.6584 179.1457 -0.532 -179.9479 179.0331 -0.3828 -0.2169 -179.8793 179.4537 -0.2087 0.5585 -179.5003 179.9976 -0.0612 0.3062 -179.9989 -179.5 0.1949 179.7988 -0.1227 -0.7844 179.2941 179.8756 -0.1343 -0.4616 179.5285 -179.8115 0.1097 0.248 -179.8308 -179.9202 0.0897 0.385 -179.6051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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 39 39 39 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= 18915 NPrTT= 93228 LenC2= 15216 LenP2D= 45564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.40D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00376 0.00744 0.00959 0.01089 0.01348 0.01800 0.01818 0.02081 0.02094 0.02099 0.02107 0.02109 0.02112 0.02116 0.02118 0.02119 0.02122 0.02123 0.02126 0.02132 0.02133 0.02162 0.02214 0.02381 0.02969 0.03370 0.04264 0.05513 0.05960 0.06467 0.06946 0.07517 0.08329 0.08435 0.09309 0.09932 0.10080 0.10440 0.10577 0.10751 0.11254 0.12163 0.13562 0.14215 0.14985 0.15439 0.15868 0.15995 0.15998 0.16000 0.16000 0.16014 0.16086 0.16317 0.17124 0.19086 0.19586 0.20071 0.21599 0.21998 0.22007 0.22668 0.23079 0.23372 0.23776 0.24045 0.25000 0.25003 0.25059 0.25505 0.26612 0.28103 0.29439 0.31060 0.31560 0.31679 0.32031 0.32246 0.32454 0.32758 0.32831 0.32915 0.33097 0.33283 0.33752 0.33840 0.33938 0.34099 0.34233 0.34684 0.34729 0.34756 0.34854 0.41775 0.41820 0.42000 0.42003 0.44503 0.45251 0.45627 0.45770 0.45959 0.46053 0.46290 0.49358 0.55540 0.57682 0.91473 0.97543 0.99000 RFO step: Lambda=-3.73723681D-07. 1 2 3 0.00137900 0.00000114 0.00000000 0.00000089 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.43423 3.43167 3.08422 3.06074 3.74644 3.58489 3.07089 3.10548 3.70815 3.55162 2.79464 2.82616 2.86093 2.85289 2.10090 2.09082 2.94482 2.08408 2.08935 2.08316 2.09685 2.65837 2.65611 2.65310 2.65466 2.66893 2.06906 2.67027 2.06807 2.67268 2.07387 2.66900 2.06755 2.66683 2.06614 2.66470 2.06587 2.66528 2.06619 2.66679 2.06596 2.11815 1.84192 1.90485 1.82659 1.85175 1.91401 2.14081 1.84726 1.88954 1.94138 1.84895 1.75825 1.93984 1.99347 1.84668 1.92410 1.92185 1.87214 1.90629 1.96047 1.87710 1.94808 1.86754 1.90067 1.86381 1.94276 1.86031 1.97665 1.93595 1.88147 1.82764 1.90501 1.92741 1.95577 1.94620 1.90078 2.03705 2.08034 2.16396 2.06305 2.06001 2.15961 2.06006 2.10081 2.12183 2.06067 2.10351 2.11866 2.05252 2.12935 2.10131 2.05989 2.10973 2.11335 2.07262 2.10566 2.10489 2.07428 2.10519 2.10370 2.07936 2.09701 2.10679 2.07486 2.10459 2.10373 2.07128 2.07411 2.13776 2.07281 2.07338 2.13695 -0.01387 -2.10159 -2.26753 1.92794 2.03573 -0.05199 -2.55115 0.52785 -0.24139 2.83761 1.72220 -1.48198 0.57668 2.63897 -1.78650 0.27579 2.54308 -1.67782 -2.57869 0.52989 -0.25300 2.85558 1.77063 -1.40398 -1.84768 0.32350 2.41460 0.32548 2.49666 -1.69542 1.69746 -0.46813 -2.51535 -0.44189 -2.60748 1.62849 2.01512 -0.16330 -2.24106 -0.07747 -2.25589 1.94954 -2.28506 1.90117 -0.18791 -0.19103 -2.28799 1.90611 0.39226 2.45502 -1.69231 2.53685 -1.68357 0.45228 -1.62811 0.43465 2.57051 3.08674 -0.02179 0.01105 -3.09748 -3.08494 0.05420 -0.01078 3.12836 3.11933 0.00567 0.01279 -3.10088 -3.11915 0.00075 -0.01255 3.10735 -0.00093 -3.13516 3.10718 -0.02705 -0.00107 -3.13623 3.11234 -0.02282 0.00045 3.13629 -3.13874 -0.00289 0.00062 3.13895 -3.11924 0.01910 3.14112 -0.00910 -0.00783 3.12514 3.14130 -0.01054 -0.00672 3.12463 -3.14087 0.00936 0.00650 -3.12645 -3.14107 0.01077 0.00378 -3.12756 -0.00004 -0.00004 -0.00010 -0.00007 0.00012 0.00008 -0.00007 0.00011 -0.00002 -0.00004 0.00003 -0.00002 -0.00012 -0.00011 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00009 0.00007 -0.00001 -0.00013 -0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00005 -0.00003 0.00005 -0.00001 -0.00003 0.00000 0.00005 -0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00004 -0.00004 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-0.00070 -0.00042 -0.00051 -0.00090 -0.00062 -0.00071 0.00006 0.00047 -0.00031 0.00010 -0.00010 -0.00006 0.00028 0.00032 -0.00012 0.00015 -0.00006 0.00021 0.00007 0.00007 0.00001 0.00000 0.00021 0.00030 -0.00021 -0.00012 0.00006 0.00007 -0.00021 -0.00020 -0.00015 -0.00014 -0.00019 -0.00017 0.00002 -0.00006 0.00003 -0.00005 -0.00003 -0.00010 -0.00013 -0.00019 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00007 -0.00001 0.00006 -0.00006 -0.00001 0.00002 0.00007 -0.00019 -0.00017 -0.00023 -0.00024 0.00068 0.00067 -0.00022 0.00008 -0.00108 0.00005 0.00011 -0.00011 -0.00050 -0.00061 -0.00002 0.00007 0.00015 0.00003 0.00009 0.00003 0.00004 -0.00016 -0.00011 -0.00005 -0.00007 0.00002 -0.00001 -0.00005 0.00000 -0.00005 0.00006 -0.00006 0.00000 -0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00020 -0.00014 0.00076 0.00039 -0.00005 -0.00091 0.00001 -0.00011 0.00003 -0.00002 -0.00021 0.00039 -0.00010 0.00070 0.00009 0.00052 0.00056 0.00047 -0.00021 -0.00015 -0.00016 0.00034 0.00019 0.00000 0.00011 -0.00004 -0.00005 0.00010 0.00003 -0.00014 0.00008 0.00031 0.00020 0.00005 -0.00042 -0.00019 -0.00021 -0.00004 0.00028 -0.00017 0.00010 0.00007 -0.00020 0.00014 0.00006 -0.00003 0.00006 -0.00003 -0.00013 0.00012 0.00002 -0.00005 0.00007 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00000 0.00066 0.00013 0.00076 0.00023 0.00102 0.00049 0.00106 0.00162 0.00130 0.00187 0.00130 0.00187 -0.00004 0.00120 0.00006 0.00130 0.00011 0.00135 -0.00039 -0.00045 -0.00051 -0.00057 -0.00045 -0.00051 -0.00047 -0.00030 -0.00050 0.00039 0.00056 0.00036 0.00123 0.00107 0.00129 0.00086 0.00069 0.00092 -0.00022 -0.00011 -0.00042 -0.00149 -0.00137 -0.00168 0.00070 0.00044 0.00035 0.00194 0.00167 0.00159 -0.00176 -0.00131 -0.00182 -0.00168 -0.00123 -0.00174 -0.00177 -0.00132 -0.00184 0.00040 0.00040 -0.00019 -0.00019 -0.00045 -0.00049 0.00014 0.00010 -0.00016 -0.00001 -0.00010 0.00005 0.00011 0.00006 0.00005 0.00000 0.00015 0.00030 0.00015 0.00029 0.00009 0.00012 -0.00006 -0.00003 -0.00006 -0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00007 0.00004 -0.00007 -0.00009 -0.00021 -0.00023 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00004 0.00001 0.00003 -0.00007 -0.00004 -0.00005 -0.00001 3.43403 3.43149 3.08399 3.06050 3.74712 3.58556 3.07067 3.10556 3.70707 3.55167 2.79476 2.82604 2.86042 2.85228 2.10088 2.09089 2.94496 2.08410 2.08944 2.08319 2.09690 2.65821 2.65600 2.65305 2.65459 2.66895 2.06905 2.67022 2.06807 2.67263 2.07393 2.66894 2.06756 2.66677 2.06615 2.66465 2.06587 2.66527 2.06620 2.66675 2.06597 2.11794 1.84178 1.90561 1.82697 1.85170 1.91310 2.14081 1.84715 1.88957 1.94135 1.84874 1.75864 1.93975 1.99417 1.84677 1.92462 1.92241 1.87261 1.90608 1.96031 1.87694 1.94842 1.86773 1.90067 1.86392 1.94271 1.86025 1.97674 1.93598 1.88133 1.82772 1.90532 1.92761 1.95583 1.94578 1.90059 2.03684 2.08030 2.16424 2.06288 2.06011 2.15968 2.05987 2.10094 2.12189 2.06064 2.10357 2.11863 2.05238 2.12947 2.10133 2.05984 2.10980 2.11334 2.07265 2.10562 2.10489 2.07428 2.10514 2.10375 2.07934 2.09702 2.10681 2.07488 2.10454 2.10376 2.07127 2.07408 2.13780 2.07283 2.07336 2.13695 -0.01321 -2.10146 -2.26678 1.92816 2.03675 -0.05149 -2.55009 0.52948 -0.24009 2.83947 1.72350 -1.48011 0.57664 2.64017 -1.78644 0.27709 2.54319 -1.67646 -2.57908 0.52944 -0.25351 2.85501 1.77018 -1.40449 -1.84815 0.32320 2.41411 0.32587 2.49722 -1.69506 1.69870 -0.46706 -2.51405 -0.44103 -2.60679 1.62941 2.01490 -0.16341 -2.24148 -0.07896 -2.25727 1.94785 -2.28435 1.90161 -0.18756 -0.18909 -2.28631 1.90770 0.39050 2.45371 -1.69414 2.53517 -1.68480 0.45054 -1.62988 0.43333 2.56867 3.08714 -0.02139 0.01087 -3.09766 -3.08539 0.05371 -0.01064 3.12846 3.11917 0.00566 0.01268 -3.10083 -3.11904 0.00081 -0.01251 3.10735 -0.00077 -3.13486 3.10734 -0.02675 -0.00098 -3.13612 3.11228 -0.02286 0.00039 3.13624 -3.13876 -0.00291 0.00064 3.13895 -3.11917 0.01914 3.14106 -0.00918 -0.00803 3.12491 3.14132 -0.01056 -0.00673 3.12458 -3.14086 0.00940 0.00651 -3.12642 -3.14114 0.01074 0.00374 -3.12757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000028 0.006823 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.644908e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 5 6 9 14 7 8 10 15 11 12 11 13 26 27 13 28 29 30 31 16 18 17 19 20 32 21 33 22 34 23 35 24 36 25 37 24 38 25 39 1.8173 1.816 1.6321 1.6197 1.9825 1.897 1.625 1.6433 1.9623 1.8794 1.4789 1.4955 1.5139 1.5097 1.1117 1.1064 1.5583 1.1028 1.1056 1.1024 1.1096 1.4067 1.4056 1.404 1.4048 1.4123 1.0949 1.413 1.0944 1.4143 1.0974 1.4124 1.0941 1.4112 1.0934 1.4101 1.0932 1.4104 1.0934 1.4112 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 9 7 7 7 8 8 10 3 3 11 4 4 11 9 9 9 10 10 26 9 9 9 13 13 28 10 10 10 12 12 30 3 3 16 4 4 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 1 1 20 2 2 21 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 9 14 9 14 14 8 10 15 10 15 15 11 12 12 11 13 13 10 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 16 18 18 17 19 19 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 24 38 38 25 39 39 20 22 22 21 23 23 121.3609 105.5343 109.1398 104.6558 106.0977 109.6647 122.6591 105.8402 108.2625 111.2326 105.9371 100.7403 111.1448 114.2175 105.8068 110.2427 110.1139 107.2656 109.2226 112.3265 107.5497 111.6168 107.0022 108.9004 106.7882 111.3118 106.5877 113.2535 110.9218 107.8006 104.7162 109.1489 110.4324 112.0575 111.5088 108.9066 116.7141 119.1945 123.9858 118.2041 118.0299 123.7368 118.0329 120.3673 121.5718 118.0676 120.5225 121.3901 117.6006 122.0029 120.3963 118.0231 120.8786 121.0863 118.7522 120.6454 120.6011 118.8474 120.6187 120.5329 119.1387 120.1501 120.7103 118.8805 120.5842 120.535 118.6755 118.8378 122.4848 118.7635 118.7959 122.438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 6 6 14 14 5 5 6 6 9 9 7 7 8 8 15 15 7 7 8 8 10 10 3 3 3 12 12 12 3 3 3 11 11 11 4 4 4 13 13 13 4 4 4 11 11 11 9 9 9 28 28 28 29 29 29 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 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 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 11 12 11 12 11 12 16 18 16 18 16 18 11 13 11 13 11 13 17 19 17 19 17 19 10 26 27 10 26 27 13 28 29 13 28 29 9 26 27 9 26 27 12 30 31 12 30 31 10 30 31 10 30 31 10 30 31 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 1 22 1 22 2 23 2 23 1 20 1 20 2 21 2 -0.7948 -120.412 -129.9202 110.4627 116.6386 -2.9786 -146.17 30.2438 -13.8307 162.583 98.6751 -84.9112 33.0414 151.2018 -102.3588 15.8016 145.7078 -96.1318 -147.7478 30.3604 -14.4957 163.6125 101.4495 -80.4423 -105.8642 18.5353 138.3466 18.6487 143.0482 -97.1405 97.2576 -26.8218 -144.1187 -25.3182 -149.3975 93.3055 115.4581 -9.3564 -128.403 -4.4387 -129.2532 111.7001 -130.9242 108.9291 -10.7667 -10.9451 -131.0919 109.2123 22.4747 140.6621 -96.9623 145.3509 -96.4617 25.9139 -93.2836 24.9038 147.2794 176.8574 -1.2483 0.6333 -177.4724 -176.7541 3.1056 -0.6179 179.2418 178.7246 0.3247 0.7327 -177.6672 -178.7143 0.0428 -0.7192 178.038 -0.0532 -179.6314 178.0285 -1.5497 -0.0615 -179.6929 178.3238 -1.3076 0.0257 179.6965 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.2074999999998 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4.850237 7.546689 2.179011 8.859601 3.460770 7.163914 1.094101 9.750047 3.943812 8.245826 2.188057 9.452456 3.433589 4.137152 4.301786 6.886310 6.331300 5.014399 5.168083 9.299023 4.348889 6.234273 0.000000 2.914045 13.470514 5.006294 7.985691 6.174967 4.986850 8.785668 7.005636 6.042539 7.514687 7.301826 5.665338 6.460883 3.418143 9.451152 2.182736 9.487134 3.950587 10.645072 1.093355 10.766434 3.459384 11.797260 2.181264 11.825774 7.571530 8.129439 4.609553 6.277401 7.091068 5.966269 2.543036 8.675486 5.047995 10.782557 0.000000 9.992114 2.912841 8.942602 5.010753 8.552444 10.505292 6.161500 5.020482 8.120237 5.835381 7.305158 7.474095 5.920018 8.720593 3.416124 9.837973 2.182972 7.759101 3.943188 10.075481 1.093211 8.065640 3.458250 9.240725 2.179402 7.573221 7.739191 7.945775 7.901116 5.525505 5.610233 10.642255 2.539960 6.983741 5.036860 11.029883 0.000000 2.919078 10.225529 5.037455 5.393395 5.211905 6.190469 6.409725 3.858638 5.915634 5.934301 6.401153 5.468219 5.135366 3.411348 6.518684 3.941797 6.228445 2.179262 7.878617 3.460302 7.443795 1.093382 8.867885 2.181706 8.654298 6.443799 7.470340 4.861002 6.461712 5.765676 4.092211 5.035803 5.255775 2.518773 8.280330 4.355984 7.578502 0.000000 12.553742 2.914730 9.032891 5.008017 8.341620 10.403683 5.143392 6.199525 7.894851 5.563392 6.551901 7.870562 6.575754 9.704181 3.415781 10.983828 3.942351 9.166944 2.182037 11.731289 3.458153 10.057316 1.093259 11.286412 2.180460 6.602657 6.478508 8.777994 8.090041 6.369018 6.851714 11.494461 5.036069 8.235858 2.533609 12.751345 4.353000 9.916281 0.000000 0.2711814 0.0767031 0.0648802 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= 281 281 281 281 281 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18915 NPrTT= 93228 LenC2= 14856 LenP2D= 44082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.86D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 280 280 281 281 281 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2703.61619426108 -2703.48596512433 0.130229136750 -2704.20488746605 -0.718922341717 -2704.32972977955 -0.124842313506 -2704.54342618383 -0.213696404276 -2704.55151753347 -0.008091349648 -2704.55446292027 -0.002945386800 -2704.55514299038 -0.000680070101 -2704.55518693071 -0.000043940335 -2704.55519111446 -0.000004183747 -2704.55510534204 0.000085772414 -2704.55511339148 -0.000008049440 -2704.55511181823 0.000001573250 -2704.55511362389 -0.000001805661 -2704.55511364239 -0.000000018492 -2704.55511364412 -0.000000001732 -2704.55511364423 -0.000000000109 -2704.55511364418 0.000000000043 -2704.55511364432 -0.000000000139 -2704.55511364 19 2.698593813533e+03 -1.224841560398e+04 3.912512773125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310648 IEndB= 310648 NGot= 939524096 MDV= 939326499 LenX= 939326499 LenY= 939229958 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10433954e+00 -1.30750900e+00 -2.01660791e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 16 16 8 8 8 8 7 7 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 1 1 0.005609825 -0.043114117 -0.004416046 -0.040763401 -0.011359350 -0.011812072 -0.074762549 -0.067918551 -0.055982167 -0.041365591 0.019816274 -0.104903188 -0.030380401 0.044360448 0.179845315 0.139739638 0.078168779 -0.091463320 -0.004133475 0.117126376 0.150797828 0.091634732 -0.150459940 0.011147928 -0.051601340 0.002515666 -0.016134450 0.017501804 0.026296927 -0.036871643 0.001246669 0.013307087 0.001579890 0.007605044 0.010288223 -0.012046942 -0.013971238 0.000384407 -0.006820281 0.009493702 -0.057878612 -0.006616563 -0.050817341 -0.015219808 -0.017681950 0.009696005 0.011705571 -0.010975426 0.013007915 -0.011985537 0.000270741 -0.014310905 0.005322715 0.015000589 0.001322425 0.015607016 0.003259887 0.002912268 0.000311240 -0.001542243 0.001090822 -0.003994272 0.000511746 -0.005729794 0.003260813 0.005640366 0.000984681 0.007146610 0.001838895 -0.000736252 0.019008499 -0.000444239 0.019080428 0.003276512 0.004884916 -0.000930665 -0.003123259 -0.008742457 0.002441130 -0.007881196 0.003884884 0.000809247 0.002505248 0.003203866 -0.001761428 -0.004362837 0.003111253 0.004314695 -0.002461806 0.001464787 0.000041659 0.002572650 0.004047038 -0.002082530 -0.000215475 0.001816936 -0.000219449 0.002381821 0.000264272 0.004870183 -0.001885811 -0.004622316 0.000952226 -0.000825523 -0.000049651 0.001606328 -0.001044724 -0.001416707 -0.000665515 -0.001575715 -0.000388333 -0.000422076 -0.000982756 0.000586775 -0.001307477 0.000926405 -0.000227916 0.179845315 0.039487217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2704.70569571294 -2704.70571709016 -0.000021377220 -2704.70570799361 0.000009096552 -2704.70571772645 -0.000009732846 -2704.70571809332 -0.000000366867 -2704.70571810847 -0.000000015153 -2704.70571812155 -0.000000013072 -2704.70571812211 -0.000000000564 -2704.70571812208 0.000000000025 -2704.70571812219 -0.000000000108 -2704.70571812 10 2.695370521888e+03 -1.200739332055e+04 3.794915435893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310648 IEndB= 310648 NGot= 939524096 MDV= 939326499 LenX= 939326499 LenY= 939229958 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730381 -100.725971 -88.310343 -88.299667 -18.789327 -18.787637 -18.777176 -18.773193 -14.062073 -14.053210 -10.004059 -9.999203 -9.983887 -9.978423 -9.977436 -9.966449 -9.961764 -9.961671 -9.961291 -9.958187 -9.957835 -9.955563 -9.953000 -9.950954 -9.949885 -9.209358 -9.204953 -7.901929 -7.891292 -7.035261 -7.030817 -7.021418 -7.020846 -7.017047 -7.016455 -5.922156 -5.920020 -5.918648 -5.911271 -5.909194 -5.908447 -0.990587 -0.980704 -0.907494 -0.901402 -0.889106 -0.847545 -0.841762 -0.810127 -0.800486 -0.794944 -0.731049 -0.724859 -0.723768 -0.717024 -0.713204 -0.656285 -0.640388 -0.604509 -0.597087 -0.584973 -0.579505 -0.561721 -0.554460 -0.522152 -0.504422 -0.492086 -0.467746 -0.465053 -0.459213 -0.456879 -0.449756 -0.442595 -0.436836 -0.430828 -0.428648 -0.424369 -0.421865 -0.415895 -0.400356 -0.397718 -0.391908 -0.384413 -0.378663 -0.375227 -0.373209 -0.367237 -0.362248 -0.360845 -0.353145 -0.324947 -0.322485 -0.294933 -0.291009 -0.290141 -0.277201 -0.275724 -0.272227 -0.267162 -0.262929 -0.260860 -0.259615 -0.257145 -0.251748 -0.248022 -0.246569 -0.234475 -0.224111 -0.123686 -0.116668 -0.100002 -0.091850 -0.086641 -0.081251 -0.044258 -0.039603 -0.035341 -0.032804 -0.025064 -0.018196 -0.008525 0.006257 0.052750 0.057067 0.059865 0.064224 0.079917 0.082775 0.091485 0.094400 0.110967 0.117167 0.120521 0.124372 0.128309 0.136949 0.138659 0.143686 0.157228 0.169319 0.171661 0.177269 0.178889 0.183791 0.187667 0.191061 0.196270 0.200232 0.206967 0.236129 0.242679 0.246443 0.268296 0.271103 0.273251 0.279123 0.293089 0.297966 0.298650 0.301568 0.307678 0.311045 0.314138 0.316900 0.323230 0.327287 0.331890 0.340798 0.343626 0.349234 0.352835 0.360005 0.361934 0.362890 0.368642 0.375046 0.376199 0.378292 0.382612 0.386769 0.394860 0.401541 0.405358 0.406639 0.422781 0.443164 0.448423 0.459776 0.463943 0.481003 0.484845 0.487469 0.516605 0.518634 0.536081 0.546579 0.562109 0.574009 0.575424 0.578592 0.585718 0.592981 0.597679 0.599883 0.602408 0.614584 0.622099 0.632793 0.642859 0.663530 0.666910 0.669353 0.675043 0.679814 0.690629 0.703299 0.721039 0.723658 0.726725 0.746288 0.746992 0.760358 0.766065 0.776828 0.783296 0.813611 0.824885 0.826772 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22401 0.97470 1.01027 1.09077 0.92772 1.80161 1.78358 1.80219 0.22741 0.22869 0.22764 0.90880 0.68064 0.91310 0.93454 0.58641 0.96073 0.74384 1.22401 0.97472 1.01024 1.09115 0.92827 1.78284 1.80272 1.80180 0.22875 0.22716 0.22777 0.67130 0.92463 0.90705 0.57182 0.94721 0.95830 0.74107 1.22731 0.97846 1.00460 1.14773 0.58546 1.79689 1.79677 1.79654 0.20901 0.20944 0.20913 0.69824 0.69466 0.69372 0.39394 0.47526 0.39745 0.74108 1.22729 0.97873 1.00420 1.14789 0.60742 1.79761 1.79558 1.79671 0.20953 0.20850 0.20973 0.70227 0.69000 0.68849 0.51602 0.30067 0.45542 1.13289 0.85886 0.98295 1.01955 1.12355 1.23668 0.89174 0.43777 0.49862 0.31910 1.13287 0.85887 0.98244 1.01538 0.92817 1.14061 1.19070 0.33159 0.44361 0.48250 1.13289 0.85885 0.98383 1.02034 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0.16123 0.20100 1.17439 0.81409 0.75496 0.52536 0.90014 0.89639 0.81725 0.16779 -0.06046 0.20137 1.17439 0.81410 0.75549 0.52195 0.89815 0.93307 0.78263 -0.04367 0.12686 0.22102 1.17439 0.81408 0.75586 0.52727 0.87118 0.93488 0.80660 0.05304 0.10256 0.16076 1.17439 0.81410 0.75628 0.52080 0.92518 0.90998 0.77773 0.06608 0.03801 0.20038 1.17453 0.81398 0.75511 0.64619 0.90220 0.77795 0.84518 0.05877 -0.04066 0.17856 1.17453 0.81399 0.75593 0.63456 0.77203 0.93972 0.81527 -0.03600 0.00618 0.22625 0.49027 0.17578 0.50524 0.20207 0.51055 0.21852 0.50948 0.22072 0.51220 0.22663 0.50460 0.22377 0.50387 0.19336 0.50540 0.20485 0.49558 0.15918 0.50616 0.20744 0.50924 0.21974 0.50929 0.22075 0.50888 0.21533 0.50901 0.22019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S S O O O O N N 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 H H -0.026650 -0.023583 0.944322 0.922840 -0.501706 -0.506755 -0.501315 -0.552140 -0.211558 -0.268150 -0.425717 -0.453906 -0.398103 -0.101845 -0.007296 -0.241177 -0.237218 -0.232103 -0.216753 -0.191268 -0.183971 -0.200633 -0.182926 -0.111801 -0.102468 0.333959 0.292687 0.270937 0.269793 0.261168 0.271630 0.302765 0.289747 0.345232 0.286396 0.271016 0.269962 0.275790 0.270798 0.00000 -1.52143342e+00 -1.20915123e+00 -2.27232124e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8671 -3.0734 -5.7757 7.5999 -175.6409 -180.7024 -182.7288 -15.0177 -9.2601 -5.0425 4.0499 -1.0117 -3.0381 -15.0177 -9.2601 -5.0425 34.3607 55.0881 -90.0394 -86.4243 -11.0125 -37.6728 20.8274 6.8613 -15.0056 -13.9283 -15231.5886 -4035.0979 -1139.9927 367.3186 203.7758 773.2524 -213.6166 487.6028 -248.2463 -3296.8340 -2730.4315 -892.0740 22.4348 174.1226 251.1476 0 -2704.7057181 8.713E-9 5.744E-5 3.0109655,-0.7521985,-2.258767,-11.1652832,-6.8846391,-3.7489897 C01 [X(C15H14Cl2N2O4S2)] -1.5214334 -1.2091512 -2.2723212 @ -0.000021172 0.000032518 0.000010719 0.000041039 0.000024000 -0.000002337 0.000104364 0.000111882 0.000236041 -0.000121976 0.000137591 -0.000026853 0.000027875 0.000032174 -0.000098925 -0.000041030 -0.000061502 0.000031242 0.000023966 -0.000042468 -0.000059662 0.000043208 -0.000095150 0.000034783 -0.000063462 -0.000077255 -0.000083840 0.000239801 -0.000000741 -0.000011126 -0.000186655 -0.000090620 0.000010627 0.000018771 0.000000580 0.000035019 -0.000172973 0.000140174 0.000051190 0.000078034 -0.000175813 -0.000051478 0.000007964 0.000018077 0.000013240 -0.000028804 0.000067528 0.000004351 0.000008158 0.000001162 -0.000013619 -0.000022753 0.000024362 -0.000003458 0.000003639 -0.000004773 -0.000006635 -0.000025999 -0.000043719 0.000009121 -0.000006508 0.000026059 -0.000002219 0.000000454 -0.000002528 0.000003498 0.000009980 -0.000006782 -0.000010509 0.000008090 -0.000020908 -0.000007531 -0.000029918 -0.000000255 -0.000015318 0.000031153 0.000026796 -0.000003212 0.000018819 0.000024529 0.000002820 0.000007776 -0.000004549 -0.000007544 0.000006904 0.000005354 -0.000016717 0.000011827 -0.000024661 -0.000002392 0.000038718 -0.000027936 -0.000025913 0.000006167 -0.000015378 0.000010859 -0.000005304 0.000003283 -0.000003192 -0.000009106 -0.000000894 -0.000001032 -0.000003072 0.000008457 -0.000005460 0.000003646 -0.000008571 0.000014621 0.000001741 0.000008415 -0.000006243 -0.000007524 -0.000003366 0.000004417 0.000004161 0.000014928 -0.000007331 407.2074999999998 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,12,13,11,24,25,14,15,1,2,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:39ClClSSO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9s10;s9;s10s12;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000297960 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H14Cl2N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.2074999999998 0 1 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,12,13,11,24,25,14,15,1,2,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:39ClClSSO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9s10;s9;s10s12;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20113.inp" -scrdir="/scratch/" chk=000297960-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 000297960 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 35 35 32 32 16 16 16 16 14 14 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 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000543 0.000114 0.071334 0.027566 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.173587e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2812.4016468373 310 704 310 108 108 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.2074999999998 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,12,13,11,24,25,14,15,1,2,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:39ClClSSO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9s10;s9;s10s12;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.732328 0.000000 6.464676 10.634730 0.000000 8.015015 6.449104 4.335274 0.000000 7.161253 10.097840 1.632101 3.662991 0.000000 7.050246 12.125533 1.619675 5.888826 2.835236 0.000000 9.042279 7.116159 4.494834 1.625044 3.368483 5.889593 0.000000 6.611937 7.074727 4.299011 1.643348 3.752249 5.917344 2.867681 0.000000 7.431254 9.540769 1.982531 3.838085 2.885710 2.859834 4.242602 4.310820 0.000000 8.085094 7.106106 3.762579 1.962269 3.768290 5.100879 2.869155 2.981069 2.439939 0.000000 8.348979 8.425566 2.869265 2.863260 2.959481 3.961318 3.053118 3.845701 1.478861 1.513937 0.000000 6.816622 9.111072 2.932492 3.995431 3.962840 3.852904 4.899587 4.202314 1.495538 2.429570 2.372460 0.000000 6.977012 7.624064 3.713192 2.857819 4.209569 5.003583 4.110165 3.105236 2.451796 1.509687 2.434725 1.558330 0.000000 4.569629 10.838854 1.897044 4.795692 2.879730 2.815322 5.409020 4.102432 3.171820 4.472137 4.153710 3.262871 3.850492 0.000000 9.170388 4.569931 6.132761 1.879435 5.534930 7.662779 2.843803 2.815849 5.313619 2.959279 4.219700 5.170326 3.741235 6.470345 0.000000 4.098898 12.035454 2.824369 6.148577 4.070246 3.012438 6.788522 5.423539 3.998775 5.620701 5.226971 3.928307 4.804562 1.406749 7.764685 0.000000 8.827825 4.099018 6.859045 2.827985 6.397208 8.431261 4.056811 3.034354 6.110383 3.828163 5.239205 5.669576 4.127759 6.828364 1.403959 8.045263 0.000000 4.104609 10.052176 2.859292 4.249303 3.214747 4.094186 5.052024 3.154237 3.891739 4.415672 4.506167 3.768763 3.787575 1.405550 5.798110 2.482949 5.963136 0.000000 10.526414 4.099728 6.926942 2.826150 6.237466 8.360191 3.148353 4.091368 5.941163 3.591813 4.639156 5.968377 4.659767 7.546577 1.404783 8.849716 2.476936 7.009104 0.000000 2.784865 12.490621 4.146087 6.924062 5.220856 4.404866 7.726738 5.925906 5.230294 6.558331 6.398007 4.889689 5.562969 2.416848 8.409953 1.412338 8.472533 2.857388 9.609621 0.000000 9.974225 2.783966 8.233674 4.143848 7.770753 9.787549 5.197735 4.432174 7.359024 4.996447 6.426067 6.852219 5.300169 8.211014 2.415504 9.396218 1.413046 7.336534 2.850127 9.776334 0.000000 2.786478 10.600359 4.168354 5.315820 4.586653 5.200983 6.261979 3.963217 5.148393 5.563719 5.825779 4.761688 4.714732 2.412028 6.644239 2.848524 6.535476 1.414319 7.953636 2.473623 7.824906 0.000000 11.501850 2.785327 8.289520 4.141757 7.639228 9.725819 4.524793 5.211112 7.218741 4.817394 5.947163 7.100478 5.722990 8.815664 2.415069 10.091812 2.849226 8.207280 1.412372 10.774524 2.472776 9.040537 0.000000 1.817313 11.805788 4.647666 6.545398 5.402190 5.299679 7.475517 5.294061 5.680130 6.506178 6.621778 5.217700 5.497340 2.752316 7.893521 2.429761 7.777463 2.435601 9.186685 1.411228 9.041211 1.410407 10.276066 0.000000 11.230003 1.815959 8.837556 4.633181 8.283731 10.341118 5.359830 5.320895 7.815225 5.377035 6.697615 7.460049 5.966059 9.079366 2.753972 10.307892 2.430596 8.321809 2.431379 10.822551 1.410099 8.958726 1.411203 10.185949 0.000000 8.553764 8.639630 2.777771 2.734122 2.284956 3.907515 2.378473 3.752672 2.161518 2.183598 1.111747 3.289837 3.264452 4.243644 4.290857 5.426042 5.424695 4.522241 4.648445 6.624967 6.649339 5.909976 6.033117 6.799379 6.877385 0.000000 9.329048 8.531666 3.719630 3.641621 3.872263 4.512753 3.663051 4.821935 2.097126 2.120317 1.106414 2.913533 3.090235 5.121581 4.678296 6.076663 5.773822 5.575259 4.811574 7.288361 6.817104 6.877372 6.024691 7.606210 6.896711 1.804721 0.000000 5.857816 9.831215 2.889810 4.630727 4.160099 3.673845 5.599156 4.460368 2.156800 3.353251 3.298990 1.102845 2.236440 2.641960 5.880798 3.038339 6.213470 3.257765 6.822257 3.884394 7.430325 4.055751 7.945051 4.294885 8.184937 4.059557 3.939161 0.000000 7.594969 9.339703 3.792625 4.781316 4.885522 4.413979 5.643158 5.166263 2.098371 2.971754 2.867625 1.105635 2.209372 4.235634 5.726784 4.691478 6.230995 4.834392 6.368875 5.630443 7.284336 5.748769 7.401963 6.073116 7.784962 3.914055 3.006769 1.784437 0.000000 7.476121 7.158332 4.768489 3.493861 5.303080 5.966879 4.839508 3.790951 3.337235 2.141532 3.246370 2.221219 1.102359 4.807644 3.849313 5.630677 4.028503 4.692128 4.685236 6.263740 4.990017 5.437819 5.532488 6.153327 5.636677 4.163315 3.636081 2.846152 2.408238 0.000000 6.113482 7.654674 3.724024 2.706726 4.097404 5.152954 4.121469 2.355584 3.036494 2.163328 3.109049 2.219815 1.109608 3.408186 3.684126 4.437059 3.829397 2.994524 4.845461 5.004726 5.098736 3.788248 5.898271 4.704755 5.975469 3.679142 3.964110 2.444059 3.081504 1.799754 0.000000 4.978281 12.708268 2.911423 6.747760 4.338102 2.505562 7.254409 6.229268 4.017145 6.000529 5.373965 4.120070 5.264829 2.176020 8.401540 1.094898 8.796038 3.462766 9.387343 2.193798 10.143694 3.942572 10.659042 3.436130 10.971653 5.597392 6.085753 3.292358 4.706469 6.075279 5.103409 0.000000 7.825538 4.975759 6.537878 2.936051 6.177418 8.126166 4.351397 2.539944 5.984898 3.949474 5.343264 5.422226 3.912239 6.225808 2.174723 7.386702 1.094375 5.237650 3.458553 7.674309 2.192096 5.643487 3.942947 6.877974 3.434925 5.549722 6.030788 5.784928 6.085550 3.886314 3.348514 8.217526 0.000000 4.971719 9.185195 3.002219 3.305150 2.850600 4.475165 4.088193 2.154198 3.843657 3.848750 4.086660 3.849869 3.511765 2.194290 4.872071 3.477067 5.103208 1.097445 6.073999 3.954802 6.496525 2.185264 7.281960 3.435428 7.434654 3.968854 5.189767 3.639107 4.951855 4.447855 2.675768 4.365455 4.444122 0.000000 10.910121 4.973172 6.667164 2.939055 5.890121 8.000637 2.737432 4.440910 5.680762 3.540665 4.262944 5.960050 4.850238 7.546690 2.179011 8.859601 3.460770 7.163914 1.094102 9.750048 3.943812 8.245827 2.188057 9.452457 3.433589 4.137153 4.301787 6.886311 6.331301 5.014400 5.168084 9.299024 4.348889 6.234273 0.000000 2.914045 13.470514 5.006293 7.985690 6.174967 4.986849 8.785667 7.005635 6.042539 7.514687 7.301825 5.665337 6.460883 3.418142 9.451151 2.182735 9.487133 3.950586 10.645071 1.093354 10.766434 3.459384 11.797259 2.181264 11.825773 7.571530 8.129439 4.609552 6.277400 7.091068 5.966269 2.543035 8.675485 5.047995 10.782557 0.000000 9.992115 2.912841 8.942602 5.010754 8.552444 10.505292 6.161500 5.020482 8.120236 5.835381 7.305157 7.474095 5.920018 8.720593 3.416124 9.837973 2.182972 7.759102 3.943187 10.075481 1.093211 8.065641 3.458249 9.240725 2.179401 7.573221 7.739191 7.945775 7.901115 5.525504 5.610233 10.642255 2.539960 6.983741 5.036860 11.029883 0.000000 2.919079 10.225529 5.037455 5.393394 5.211904 6.190469 6.409725 3.858638 5.915633 5.934300 6.401152 5.468219 5.135365 3.411348 6.518684 3.941796 6.228445 2.179262 7.878616 3.460302 7.443795 1.093382 8.867884 2.181706 8.654298 6.443799 7.470340 4.861002 6.461712 5.765676 4.092211 5.035803 5.255774 2.518773 8.280330 4.355984 7.578502 0.000000 12.553742 2.914729 9.032891 5.008017 8.341620 10.403684 5.143392 6.199525 7.894851 5.563392 6.551901 7.870563 6.575754 9.704182 3.415781 10.983828 3.942352 9.166944 2.182037 11.731289 3.458153 10.057316 1.093260 11.286413 2.180459 6.602658 6.478509 8.777995 8.090041 6.369018 6.851714 11.494461 5.036069 8.235858 2.533609 12.751345 4.353000 9.916280 0.000000 C15H14Cl2N2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.2074999999998 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,12,13,11,24,25,14,15,1,2,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:39ClClSSO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9s10;s9;s10s12;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2711814 0.0767031 0.0648802 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= 18915 NPrTT= 93228 LenC2= 14856 LenP2D= 44082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.86D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 281 281 281 281 281 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2703.68191897857 -2702.50597169623 1.175947282341 -2703.12435523622 -0.618383539984 -2702.62152009200 0.502835144217 -2704.46093857929 -1.839418487290 -2704.24084695506 0.220091624227 -2704.65922307771 -0.418376122643 -2704.69234915435 -0.033126076643 -2704.70232127677 -0.009972122426 -2704.70527466449 -0.002953387714 -2704.70560066275 -0.000325998260 -2704.70574126760 -0.000140604852 -2704.70577862962 -0.000037362022 -2704.70579488676 -0.000016257133 -2704.70587282865 -0.000077941890 -2704.70587632806 -0.000003499409 -2704.70587260598 0.000003722076 -2704.70587829007 -0.000005684095 -2704.70587918279 -0.000000892718 -2704.70587919945 -0.000000016660 -2704.70587920278 -0.000000003324 -2704.70587920328 -0.000000000499 -2704.70587920327 0.000000000003 -2704.70587920329 -0.000000000015 -2704.70587920330 -0.000000000012 -2704.70587920 25 2.695369731970e+03 -1.200739271026e+04 3.794915452255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311152 IEndB= 311152 NGot= 939524096 MDV= 939325995 LenX= 939325995 LenY= 939229454 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 7.00D+02 9.22D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 4.21D+02 4.90D+00. 117 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.45D+00 1.42D-01. 117 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 2.28D-03 3.66D-03. 111 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 5.87D-07 5.64D-05. 20 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 9.77D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.59D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 602 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.822 7.020 277.353 4.848 -0.114 165.320 627.315 22.351 629.809 27.611 -7.214 423.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6080.600S 2018-04-21T04:46:51.000+02:00 -100.73037 -100.72597 -88.31036 -88.29969 -18.78936 -18.78762 -18.77721 -18.77320 -14.06207 -14.05322 -10.00406 -9.99920 -9.98389 -9.97843 -9.97744 -9.96644 -9.96176 -9.96166 -9.96127 -9.95818 -9.95783 -9.95556 -9.95299 -9.95095 -9.94988 -9.20935 -9.20495 -7.90194 -7.89131 -7.03525 -7.03082 -7.02141 -7.02084 -7.01705 -7.01646 -5.92217 -5.92003 -5.91866 -5.91129 -5.90921 -5.90847 -0.99058 -0.98071 -0.90749 -0.90140 -0.88911 -0.84754 -0.84176 -0.81013 -0.80048 -0.79494 -0.73104 -0.72486 -0.72377 -0.71702 -0.71320 -0.65628 -0.64039 -0.60451 -0.59708 -0.58497 -0.57950 -0.56172 -0.55446 -0.52215 -0.50442 -0.49209 -0.46774 -0.46505 -0.45921 -0.45688 -0.44975 -0.44259 -0.43684 -0.43083 -0.42864 -0.42437 -0.42186 -0.41589 -0.40036 -0.39772 -0.39190 -0.38441 -0.37866 -0.37523 -0.37321 -0.36723 -0.36224 -0.36084 -0.35314 -0.32495 -0.32248 -0.29494 -0.29101 -0.29014 -0.27720 -0.27575 -0.27222 -0.26717 -0.26292 -0.26086 -0.25962 -0.25714 -0.25175 -0.24803 -0.24658 -0.23448 -0.22412 -0.12368 -0.11667 -0.10000 -0.09185 -0.08664 -0.08125 -0.04425 -0.03960 -0.03534 -0.03281 -0.02513 -0.01820 -0.00852 0.00620 0.05276 0.05706 0.05987 0.06423 0.07994 0.08278 0.09148 0.09439 0.11095 0.11718 0.12052 0.12438 0.12831 0.13696 0.13865 0.14369 0.15722 0.16933 0.17166 0.17730 0.17890 0.18381 0.18769 0.19107 0.19625 0.20025 0.20697 0.23619 0.24272 0.24650 0.26830 0.27111 0.27323 0.27912 0.29311 0.29800 0.29863 0.30157 0.30767 0.31106 0.31415 0.31691 0.32324 0.32727 0.33187 0.34079 0.34360 0.34924 0.35283 0.35996 0.36195 0.36290 0.36864 0.37508 0.37622 0.37829 0.38258 0.38670 0.39486 0.40154 0.40537 0.40663 0.42277 0.44313 0.44839 0.45973 0.46393 0.48097 0.48482 0.48742 0.51661 0.51861 0.53604 0.54659 0.56209 0.57401 0.57541 0.57859 0.58570 0.59295 0.59766 0.59987 0.60238 0.61454 0.62209 0.63277 0.64281 0.66351 0.66689 0.66932 0.67504 0.67981 0.69061 0.70326 0.72102 0.72365 0.72674 0.74628 0.74699 0.76035 0.76610 0.77679 0.78330 0.81359 0.82483 0.82677 0.83903 0.84389 0.85948 0.86979 0.88867 0.90581 0.92565 0.93416 0.93758 0.95420 0.95875 0.96628 0.97267 0.98450 0.98800 1.00111 1.00683 1.01885 1.04310 1.06953 1.07710 1.10065 1.11867 1.13588 1.15620 1.15897 1.17036 1.18965 1.19573 1.24833 1.28584 1.30334 1.32754 1.37206 1.39217 1.41223 1.43299 1.45290 1.48197 1.59819 1.63356 5.06498 5.07362 5.09665 5.13265 5.13902 5.18234 5.84821 5.85257 5.88023 5.88276 5.88483 5.88770 7.36922 7.38246 8.77814 8.78186 22.22505 22.24540 22.44717 22.46795 22.47922 22.52501 22.53604 22.54701 22.58339 22.58875 22.60347 22.64770 22.66062 22.72811 22.74432 31.43927 31.47535 41.40906 41.41727 41.42685 41.44770 191.61075 191.62710 217.67748 217.68107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl S S O O O O N N 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 H H -0.026628 -0.023536 0.943984 0.922333 -0.501546 -0.506736 -0.501257 -0.551875 -0.211421 -0.267999 -0.425947 -0.454030 -0.397748 -0.101963 -0.007398 -0.241194 -0.237165 -0.232008 -0.216688 -0.191188 -0.183874 -0.200516 -0.182890 -0.111904 -0.102585 0.334065 0.292697 0.270934 0.269777 0.261085 0.271547 0.302753 0.289752 0.345320 0.286366 0.270982 0.269931 0.275779 0.270793 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 22 23 24 25 Cl Cl S S O O O O N N C C C C C C C C C C C C C C C -0.026628 -0.023536 0.943984 0.922333 -0.501546 -0.506736 -0.501257 -0.551875 -0.211421 -0.267999 0.200815 0.086681 0.134883 -0.101963 -0.007398 0.061559 0.052587 0.113313 0.069678 0.079793 0.086057 0.075263 0.087903 -0.111904 -0.102585 0.00000 -1.17588674e+00 1.63618526e+00 2.20924935e+00 3.68822216e+02 7.02029004e+00 2.77352777e+02 4.84797839e+00 -1.14294856e-01 1.65319604e+02 -9.9339 -0.0012 0.0015 0.0020 3.4379 4.6482 17.0449 24.9162 29.3069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0000 24.7774 29.2504 36.2587 44.1027 60.0536 65.0971 93.2448 108.4373 120.5547 126.3915 134.9911 169.7315 196.7932 205.9153 214.8257 225.4745 242.1077 250.7087 253.2318 265.3042 274.9695 295.9702 308.1041 327.0990 334.0867 381.1263 391.0310 395.9301 398.9212 409.1563 411.4556 415.3077 419.0974 492.5841 498.2990 510.8408 517.8495 610.7738 611.8568 666.8498 696.9081 697.4572 704.5567 706.4079 736.3043 789.0004 790.6990 809.4361 827.9430 832.5469 834.8980 840.3148 847.8490 867.6752 921.8138 942.4251 950.0881 958.4043 966.2422 969.1348 972.3465 977.7014 983.4001 989.3720 1013.0664 1041.8940 1049.7540 1065.2935 1067.4338 1067.7062 1072.2490 1105.2024 1114.2419 1175.3326 1184.3549 1187.6419 1195.1588 1232.2492 1282.0433 1293.5896 1296.0609 1301.3874 1320.8440 1379.4312 1379.9455 1382.1372 1382.7017 1431.9875 1450.5600 1453.5056 1455.2445 1475.3169 1563.4474 1569.1987 1588.3886 1594.8445 2951.0152 2966.1681 3008.3451 3027.4198 3067.8000 3082.1167 3111.5528 3154.9859 3160.0239 3162.7005 3175.8967 3178.6845 3180.3700 3183.1188 10.4467 9.1966 6.9214 5.9251 7.5229 6.4112 5.6581 5.1048 8.2582 6.3575 7.0394 7.4145 10.1079 6.3099 12.2323 11.7790 6.9345 6.0832 9.7372 6.7187 6.1120 6.9301 4.8941 6.8286 4.6156 3.0236 5.6369 7.1014 6.9507 6.3769 2.9150 8.4286 3.3231 8.8205 6.4343 3.9560 4.8209 7.1268 7.1119 7.1304 2.6905 5.8857 5.0359 4.8738 5.2458 7.1760 6.7258 5.7686 12.5548 1.2944 1.4557 1.3642 1.7413 1.3277 5.4701 7.4984 4.2189 12.0660 1.3371 2.1412 1.4249 1.3733 5.6729 6.6079 1.4317 3.5804 3.0786 2.6386 2.3724 3.1767 2.4556 3.5854 1.3186 1.3546 1.1274 1.1269 1.1555 1.1205 1.1632 1.2322 1.2496 1.1792 1.2010 1.2907 8.3480 3.1233 9.3025 2.9390 1.0617 2.1368 1.3394 1.4668 1.0737 5.8306 6.1835 7.8811 8.2125 1.0628 1.0669 1.0640 1.0988 1.0958 1.1021 1.0947 1.0899 1.0896 1.0896 1.0943 1.0966 1.0964 1.0977 0.0018 0.0033 0.0035 0.0046 0.0086 0.0136 0.0141 0.0262 0.0572 0.0544 0.0663 0.0796 0.1716 0.1440 0.3056 0.3203 0.2077 0.2101 0.3606 0.2538 0.2535 0.3087 0.2526 0.3819 0.2910 0.1988 0.4824 0.6398 0.6420 0.5979 0.2875 0.8407 0.3377 0.9128 0.9198 0.5787 0.7412 1.1260 1.5631 1.5728 0.7049 1.6842 1.4433 1.4254 1.5423 2.2922 2.4669 2.1249 4.8465 0.5228 0.5945 0.5603 0.7245 0.5623 2.4264 3.7541 2.2077 6.4171 0.7236 1.1778 0.7885 0.7650 3.1950 3.7651 0.8257 2.1650 1.9690 1.7131 1.5862 2.1326 1.6493 2.4287 0.9489 0.9908 0.9176 0.9313 0.9603 0.9430 1.0407 1.1933 1.2320 1.1670 1.1984 1.3267 9.3591 3.5042 10.4701 3.3106 1.2827 2.6491 1.6672 1.8301 1.3770 8.3971 8.9709 11.7152 12.3073 5.4529 5.5303 5.6736 5.9337 6.0764 6.1685 6.2443 6.3918 6.4104 6.4214 6.5032 6.5284 6.5341 6.5530 0.1902 0.9269 0.3006 0.3023 1.7707 0.7803 1.0067 2.6425 1.4551 2.5092 3.8779 3.7309 1.6640 2.4960 1.0120 15.2571 4.4102 6.2002 0.6905 0.7603 7.3951 6.6981 5.9019 1.9836 3.9819 14.1575 9.9703 17.3516 5.4157 23.6332 0.3028 50.2938 10.1580 74.4457 14.9636 16.8246 99.3780 115.8688 0.6996 0.6665 35.0076 22.1802 15.0351 23.6577 30.8456 5.4704 119.2946 89.9350 114.3979 11.7095 4.8186 60.1570 21.3920 43.2282 39.2387 43.9910 22.3038 91.5411 0.0235 2.8739 5.3019 0.3634 29.8166 48.5661 6.2954 16.0064 35.2888 31.8315 45.6946 59.7618 24.8204 9.6164 6.1552 4.1372 15.4168 6.0415 8.4426 12.9172 28.0195 2.0445 2.1153 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