Gaussian 09 GINC-KIMIK2080 CBGUSER 000257525 EM64L-G09RevD.01 23-Feb-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 264.26029999999986 0 1 AuxInfo=1/0/N:15,14,10,9,12,11,16,17,18,19,5,13,20,7,6,4,8,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:32SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s1s2;s5;s5;s6;s7;s8;s9s11;s10s12;s13;s13;s16;s17;s3s18s19;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32002.inp" -scrdir="/scratch/" chk=000257525.chk nprocshared=4 mem=3GB #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 000257525 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 32 14 14 12 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 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 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 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 6 8 7 8 20 31 32 5 6 7 9 10 11 12 13 14 21 15 22 14 23 15 24 16 17 25 26 18 27 19 28 20 29 20 30 1.7563 1.7958 1.4222 1.283 1.4049 1.0075 1.0075 1.4217 1.4262 1.4411 1.4326 1.4287 1.373 1.3859 1.4643 1.3723 1.0889 1.3746 1.0887 1.4242 1.0897 1.4177 1.0913 1.409 1.407 1.0898 1.0905 1.3892 1.0932 1.3901 1.0931 1.415 1.0864 1.4148 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 20 20 31 5 5 6 4 4 9 1 1 4 2 2 4 1 1 2 5 5 14 5 5 15 6 6 14 7 7 15 8 8 16 9 9 11 10 10 12 13 13 18 13 13 19 16 16 20 17 17 20 3 3 18 1 2 3 3 3 4 4 4 5 5 5 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 19 19 19 20 20 20 8 8 31 32 32 6 7 7 9 10 10 4 11 11 4 12 12 2 13 13 14 21 21 15 22 22 14 23 23 15 24 24 16 17 17 11 25 25 12 26 26 18 27 27 19 28 28 20 29 29 20 30 30 18 19 19 103.2408 124.2415 117.9737 117.9591 113.6571 118.028 118.5981 123.3739 119.311 119.5322 121.1568 120.6216 117.1942 122.1812 123.409 116.1005 120.4886 125.0641 110.4706 124.4465 120.6524 118.5 120.8476 120.5191 118.6983 120.7826 119.2541 121.9182 118.8276 120.0967 120.1359 119.7671 119.5241 120.8547 119.6202 120.5724 120.929 118.4986 120.7643 120.6874 118.5482 120.6096 119.3878 120.0026 120.4624 120.286 119.249 119.554 120.0356 120.401 119.7067 119.9572 120.3278 119.944 119.9271 120.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 8 8 7 7 31 31 32 32 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 1 1 4 4 2 2 4 4 1 1 2 2 5 5 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 17 17 8 8 16 16 13 13 27 27 13 13 28 28 16 16 29 29 17 17 30 30 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 8 8 7 7 8 8 20 20 20 20 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 11 2 13 4 12 1 13 18 19 18 19 9 10 9 10 1 11 1 11 2 12 2 12 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 16 17 16 17 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 26 18 27 18 27 19 28 19 28 20 29 20 29 20 30 20 30 3 19 3 19 3 18 3 18 -2.1882 178.4249 2.2145 -179.3049 -0.895 179.6127 -0.8822 -179.156 162.9949 -20.5618 20.2166 -163.3401 -0.2667 179.7402 179.6596 -0.3335 -179.0093 0.3463 1.0681 -179.5762 -179.1511 0.3198 0.771 -179.7581 0.0282 -179.9541 -179.9788 0.0389 0.1213 -179.9098 -179.8717 0.0972 179.2004 -0.7124 -0.1762 179.911 179.4195 -0.382 -0.0887 -179.8902 -133.2213 47.1316 45.2706 -134.3764 0.149 -179.917 -179.8692 0.0649 0.1166 -179.9864 -179.8516 0.0454 -0.0772 179.9872 179.8383 -0.0973 -0.1333 179.9675 179.669 -0.2302 178.9279 -1.0711 -1.4206 178.5803 -179.1108 1.4886 1.2425 -178.1582 0.9178 179.8095 -179.0831 -0.1915 -0.5708 -179.5311 178.8361 -0.1243 176.2034 -0.2361 -2.6841 -179.1236 -176.3771 0.063 2.5794 179.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 185 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9467 LenP2D= 30502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.06D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00721 0.01397 0.01626 0.01633 0.01712 0.01747 0.01803 0.01832 0.01833 0.01896 0.01927 0.01965 0.01985 0.02002 0.02026 0.02059 0.02079 0.02083 0.02098 0.02104 0.02123 0.02141 0.02151 0.02196 0.02226 0.02250 0.02257 0.03766 0.14632 0.15921 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16048 0.16088 0.19914 0.22010 0.22081 0.22297 0.23024 0.23429 0.23939 0.24316 0.24533 0.24950 0.25000 0.25045 0.25212 0.27193 0.27383 0.27887 0.34490 0.34509 0.34673 0.34758 0.34827 0.34878 0.34916 0.34953 0.35090 0.35231 0.35436 0.37114 0.37658 0.38610 0.39921 0.40444 0.40459 0.41250 0.41306 0.41666 0.42987 0.43844 0.44194 0.45203 0.45692 0.46391 0.46678 0.47006 0.48095 0.48514 0.49453 0.52993 0.71329 RFO step: Lambda=-2.83395000D-07. 1 2 3 0.00138547 0.00000102 0.00000000 0.00000655 0.00000652 0.00000652 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.46889 3.55506 2.65996 2.46418 2.62768 1.92020 1.92018 2.74355 2.71171 2.74127 2.70884 2.71172 2.64736 2.65956 2.78243 2.63762 2.07086 2.63981 2.07126 2.69327 2.06953 2.68656 2.06709 2.69674 2.68980 2.06975 2.06974 2.64455 2.06733 2.65169 2.07041 2.70104 2.07291 2.69616 2.07230 1.74863 2.21092 2.11081 2.10942 2.06295 2.06011 2.07316 2.14991 2.08650 2.08293 2.11375 2.13164 2.03345 2.11810 2.16272 2.03065 2.08982 2.16255 1.99746 2.12317 2.10483 2.07301 2.10534 2.10711 2.07020 2.10588 2.09461 2.09538 2.09319 2.11308 2.05443 2.11567 2.07660 2.14951 2.05708 2.10221 2.10189 2.07908 2.10027 2.09808 2.08483 2.11775 2.05689 2.10855 2.11719 2.09841 2.06759 2.10343 2.09335 2.08640 2.10354 2.09173 2.08792 2.10661 2.10920 2.06737 -0.00017 -3.14158 0.00028 3.14054 0.00025 -3.14110 -0.00035 -3.14051 -3.14011 0.00175 0.00178 -3.13954 0.00031 -3.14122 -3.14145 0.00021 3.14155 -0.00024 0.00013 3.14153 -3.14155 -0.00020 -0.00013 3.14122 -0.00022 3.14146 3.14131 -0.00020 -0.00009 3.14125 3.14157 -0.00027 3.14148 -0.00020 0.00007 3.14157 3.14144 -0.00015 0.00008 -3.14151 -3.13164 0.01043 0.00864 -3.13247 0.00004 -3.14153 3.14155 -0.00002 -0.00004 3.14148 -3.14138 0.00014 0.00003 -3.14158 -3.14147 0.00010 0.00004 -3.14147 -3.14155 0.00012 3.14094 -0.00013 -0.00111 3.14100 -3.14133 0.00134 0.00074 -3.13977 0.00073 -3.14043 -3.14140 0.00063 0.00001 -3.14135 3.14054 -0.00082 -3.14128 0.00005 -0.00012 3.14121 3.14091 -0.00042 -0.00091 3.14094 0.00020 0.00007 -0.00005 -0.00006 0.00001 0.00000 0.00000 0.00007 -0.00011 -0.00004 -0.00002 -0.00005 -0.00007 0.00001 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00006 -0.00003 -0.00001 0.00003 -0.00007 -0.00005 0.00012 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00005 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00110 0.00049 -0.00011 0.00006 -0.00005 -0.00002 -0.00001 0.00026 -0.00038 -0.00014 -0.00009 -0.00010 -0.00008 0.00012 -0.00030 0.00008 -0.00001 0.00006 0.00000 -0.00002 -0.00005 -0.00014 0.00000 0.00004 0.00004 -0.00002 -0.00001 -0.00009 0.00002 -0.00015 0.00002 0.00002 0.00000 0.00007 0.00000 -0.00015 0.00005 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-0.00006 0.00012 0.00010 0.00019 0.00017 0.00021 0.00020 -0.00003 -0.00004 0.00001 -0.00005 0.00003 -0.00003 -0.00018 -0.00001 -0.00017 0.00000 0.00007 -0.00010 0.00013 -0.00004 0.00011 0.00010 -0.00009 -0.00011 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00005 -0.00007 -0.00003 0.00006 -0.00006 0.00001 0.00001 -0.00001 0.00007 -0.00004 -0.00001 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00005 -0.00001 0.00006 0.00021 0.00002 0.00004 -0.00006 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00008 -0.00006 0.00014 -0.00005 0.00007 -0.00002 -0.00018 0.00009 0.00009 0.00007 -0.00001 -0.00005 -0.00004 0.00007 -0.00003 -0.00010 0.00012 -0.00002 -0.00001 0.00008 -0.00007 -0.00010 0.00016 -0.00006 0.00001 -0.00006 0.00005 0.00004 0.00000 -0.00004 0.00005 -0.00002 -0.00003 0.00004 0.00007 -0.00011 -0.00006 0.00004 0.00002 -0.00006 0.00005 0.00000 -0.00004 -0.00005 0.00009 0.00075 0.00056 -0.00080 -0.00049 0.00043 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0.00004 -0.00006 -0.00032 -0.00001 0.00033 -0.00014 -0.00003 0.00017 -0.00033 -0.00034 0.00067 0.00003 -0.00001 -0.00001 -0.00027 0.00009 0.00017 0.00022 0.00002 -0.00024 -0.00001 0.00011 -0.00010 -0.00041 0.00009 0.00032 0.00001 -0.00018 0.00017 0.00002 0.00012 -0.00014 -0.00002 -0.00023 0.00026 0.00005 -0.00016 0.00011 0.00007 -0.00003 -0.00004 0.00008 -0.00014 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00004 -0.00002 -0.00001 0.00072 0.00054 -0.00064 -0.00019 0.00050 -0.00006 0.00012 -0.00036 -0.00077 -0.00099 0.00006 -0.00016 0.00000 -0.00005 0.00010 0.00005 -0.00024 -0.00005 -0.00035 -0.00015 -0.00047 0.00010 -0.00037 0.00021 0.00006 0.00003 0.00012 0.00009 -0.00010 0.00001 -0.00016 -0.00005 0.00022 0.00022 0.00003 0.00004 0.00034 0.00030 -0.00020 -0.00023 -0.00217 -0.00282 -0.00174 -0.00238 -0.00008 -0.00008 -0.00005 -0.00005 0.00001 0.00012 -0.00010 0.00001 0.00003 0.00004 0.00002 0.00003 0.00015 0.00004 0.00018 0.00007 0.00005 -0.00034 0.00066 0.00028 0.00015 0.00006 -0.00049 -0.00058 -0.00050 -0.00046 -0.00011 -0.00006 0.00017 0.00010 0.00025 0.00019 -0.00006 0.00016 -0.00010 0.00011 0.00022 0.00001 0.00029 0.00007 3.47010 3.55565 2.65975 2.46413 2.62764 1.92018 1.92017 2.74387 2.71130 2.74111 2.70875 2.71156 2.64720 2.65966 2.78219 2.63764 2.07087 2.63986 2.07124 2.69332 2.06945 2.68640 2.06709 2.69679 2.68989 2.06974 2.06974 2.64448 2.06734 2.65155 2.07039 2.70101 2.07289 2.69618 2.07229 1.74860 2.21120 2.11083 2.10946 2.06289 2.05979 2.07315 2.15024 2.08636 2.08290 2.11393 2.13130 2.03311 2.11877 2.16274 2.03064 2.08981 2.16228 1.99756 2.12334 2.10505 2.07303 2.10510 2.10710 2.07031 2.10578 2.09420 2.09547 2.09351 2.11309 2.05425 2.11584 2.07661 2.14963 2.05694 2.10219 2.10166 2.07934 2.10033 2.09792 2.08494 2.11782 2.05686 2.10851 2.11728 2.09827 2.06764 2.10344 2.09336 2.08639 2.10354 2.09179 2.08786 2.10665 2.10918 2.06736 0.00055 -3.14105 -0.00036 3.14034 0.00076 -3.14116 -0.00023 -3.14087 -3.14088 0.00077 0.00184 -3.13970 0.00031 -3.14127 -3.14135 0.00025 3.14130 -0.00028 -0.00022 3.14138 3.14116 -0.00010 -0.00050 3.14143 -0.00016 3.14149 3.14143 -0.00011 -0.00019 3.14126 3.14141 -0.00032 -3.14149 0.00002 0.00010 -3.14158 -3.14141 0.00015 -0.00012 3.14144 -3.13382 0.00761 0.00691 -3.13485 -0.00003 3.14158 3.14151 -0.00007 -0.00003 -3.14159 -3.14148 0.00014 0.00006 -3.14154 -3.14144 0.00013 0.00019 -3.14143 -3.14137 0.00019 3.14099 -0.00047 -0.00045 3.14128 -3.14118 0.00141 0.00025 -3.14035 0.00022 -3.14089 -3.14151 0.00056 0.00018 -3.14125 3.14079 -0.00063 -3.14133 0.00021 -0.00022 3.14132 3.14114 -0.00041 -0.00063 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000028 0.006871 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.422346e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 6 8 7 8 20 31 32 5 6 7 9 10 11 12 13 14 21 15 22 14 23 15 24 16 17 25 26 18 27 19 28 20 29 20 30 1.8357 1.8813 1.4076 1.304 1.3905 1.0161 1.0161 1.4518 1.435 1.4506 1.4335 1.435 1.4009 1.4074 1.4724 1.3958 1.0959 1.3969 1.0961 1.4252 1.0952 1.4217 1.0939 1.4271 1.4234 1.0953 1.0953 1.3994 1.094 1.4032 1.0956 1.4293 1.0969 1.4267 1.0966 -DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 6 7 20 20 31 5 5 6 4 4 9 1 1 4 2 2 4 1 1 2 5 5 14 5 5 15 6 6 14 7 7 15 8 8 16 9 9 11 10 10 12 13 13 18 13 13 19 16 16 20 17 17 20 3 3 18 1 2 3 3 3 4 4 4 5 5 5 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 19 19 19 20 20 20 8 8 31 32 32 6 7 7 9 10 10 4 11 11 4 12 12 2 13 13 14 21 21 15 22 22 14 23 23 15 24 24 16 17 17 11 25 25 12 26 26 18 27 27 19 28 28 20 29 29 20 30 30 18 19 19 100.1893 126.6764 120.9408 120.8609 118.1984 118.0357 118.7833 123.181 119.5478 119.3431 121.1091 122.1337 116.5082 121.3581 123.9146 116.3476 119.7378 123.905 114.4462 121.6487 120.598 118.7747 120.6273 120.7285 118.6137 120.6579 120.0125 120.0566 119.9309 121.0706 117.7105 121.219 118.9802 123.1578 117.862 120.4479 120.4295 119.1226 120.3367 120.2113 119.452 121.3383 117.851 120.8107 121.3061 120.2299 118.464 120.5179 119.9402 119.5418 120.524 119.8471 119.6289 120.6999 120.8484 118.4517 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 6 6 8 8 7 7 31 31 32 32 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 1 1 4 4 2 2 4 4 1 1 2 2 5 5 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 17 17 8 8 16 16 13 13 27 27 13 13 28 28 16 16 29 29 17 17 30 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 8 8 7 7 8 8 20 20 20 20 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 11 2 13 4 12 1 13 18 19 18 19 9 10 9 10 1 11 1 11 2 12 2 12 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 16 17 16 17 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 26 18 27 18 27 19 28 19 28 20 29 20 29 20 30 20 30 3 19 3 19 3 18 3 -0.0098 -179.9994 0.0162 179.9394 0.0146 -179.9716 -0.0202 -179.9381 -179.915 0.1004 0.1022 -179.8824 0.0176 -179.9787 -179.9918 0.0119 179.9974 -0.0136 0.0072 179.9962 180.0027 -0.0115 -0.0072 179.9786 -0.0124 179.9924 179.9838 -0.0114 -0.0053 179.9806 179.9985 -0.0157 -180.0064 -0.0116 0.004 -180.0013 -180.0088 -0.0086 0.0044 180.0045 -179.4299 0.5977 0.4953 -179.4771 0.0025 180.0038 179.9976 -0.0011 -0.002 -180.0065 -179.9876 0.0079 0.0018 -179.9994 -179.9929 0.0058 0.0025 -179.993 -179.9977 0.0068 179.9625 -0.0076 -0.0636 179.9663 -179.9849 0.077 0.0424 -179.8957 0.0416 -179.9334 -179.9892 0.0358 0.0007 -179.986 179.9398 -0.0468 -179.9819 0.003 -0.0068 179.9781 179.961 -0.0239 -0.0523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.26029999999986 AuxInfo=1/0/N:15,14,10,9,12,11,16,17,18,19,5,13,20,7,6,4,8,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:32SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s1s2;s5;s5;s6;s7;s8;s9s11;s10s12;s13;s13;s16;s17;s3s18s19;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741978 0.000000 6.536528 6.475495 0.000000 2.769554 2.521163 8.611932 0.000000 4.072492 3.790499 10.026869 1.421672 0.000000 1.756284 3.008777 8.185023 1.426225 2.441484 0.000000 3.128858 1.422157 7.882925 1.441109 2.461565 2.524323 0.000000 1.795814 1.283023 5.672590 2.941081 4.354335 2.784650 2.392088 0.000000 4.548472 4.982837 10.902047 2.463267 1.432617 2.793219 3.772873 5.297724 0.000000 5.231761 4.235192 10.695736 2.462693 1.428739 3.752136 2.815818 5.113202 2.492324 0.000000 2.678398 4.381508 9.208848 2.450557 2.827080 1.373025 3.781501 4.077722 2.428932 4.255798 0.000000 4.513587 2.382764 8.725549 2.454435 2.825302 3.777286 1.385918 3.591316 4.257894 2.427505 4.904873 0.000000 2.684865 2.432236 4.208383 4.404064 5.818603 4.103670 3.762494 1.464320 6.730765 6.542468 5.290130 4.809396 0.000000 4.014031 5.211387 10.543709 2.828846 2.437249 2.413462 4.269413 5.188255 1.372291 3.744411 1.424212 5.091787 6.513817 0.000000 5.400476 3.698678 10.120562 2.828038 2.434211 4.253302 2.429214 4.811640 3.746196 1.374571 5.089055 1.417672 6.125957 4.871352 0.000000 3.863188 3.019320 3.704893 5.265425 6.629953 5.161501 4.394322 2.482494 7.653520 7.175906 6.389999 5.194535 1.408951 7.552006 6.570736 0.000000 3.072900 3.583762 3.706895 5.244091 6.648184 4.681349 4.812232 2.497394 7.401315 7.497623 5.679135 5.926743 1.406952 6.996624 7.192445 2.433964 0.000000 4.966368 4.372236 2.441414 6.623602 8.002436 6.420380 5.767041 3.762042 8.993693 8.558099 7.587721 6.529199 2.430677 8.815529 7.921484 1.389176 2.811978 0.000000 4.376164 4.781358 2.441106 6.606743 8.017971 6.039072 6.093283 3.771388 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0.41502 1.17425 0.81371 0.74936 0.44521 0.92634 0.91411 0.79819 -0.17401 -0.11383 0.19136 1.17433 0.81379 0.75761 0.42314 0.91496 0.93210 0.77370 -0.38564 -0.07095 0.19920 1.17428 0.81379 0.73983 0.67402 0.86647 0.95252 0.81894 -0.03213 0.01019 0.26732 1.17433 0.81386 0.76320 0.35830 0.83926 0.94892 0.80988 0.01973 -0.04722 0.21999 1.17444 0.81379 0.76398 0.63433 0.94334 0.85218 0.78302 0.02489 0.17589 0.27870 1.17432 0.81401 0.75057 0.53478 0.93811 0.91941 0.78065 0.18537 0.10937 0.25132 1.17433 0.81400 0.75165 0.54115 0.94491 0.91583 0.77509 0.20007 0.09909 0.24659 1.17429 0.81407 0.74498 0.54040 0.91305 0.93396 0.79926 0.04573 0.15139 0.23061 1.17434 0.81402 0.75155 0.55633 0.92819 0.93453 0.76987 0.06846 0.16802 0.23443 1.17425 0.81389 0.74940 0.40894 0.88931 0.89458 0.86102 -0.19686 -0.04516 0.00973 1.17438 0.81411 0.75527 0.51357 0.91849 0.94482 0.75778 0.03157 0.08287 0.23906 1.17438 0.81411 0.75474 0.51559 0.92382 0.94554 0.75588 -0.02046 0.11116 0.24199 1.17439 0.81396 0.75598 0.54599 0.93065 0.86500 0.81906 0.10028 0.18131 0.19935 1.17437 0.81398 0.75369 0.54211 0.93307 0.86380 0.82548 0.04136 0.17133 0.19499 1.17429 0.81412 0.74617 0.51990 0.92762 0.87299 0.85047 0.12409 0.15991 0.20473 1.17429 0.81412 0.74549 0.52257 0.92606 0.87663 0.84908 0.12052 0.17618 0.19522 1.17445 0.81408 0.77193 0.31476 0.82905 0.88790 0.84053 -0.06870 -0.03858 0.03934 0.51897 0.23975 0.51904 0.23905 0.51660 0.23447 0.51389 0.22438 0.51875 0.24902 0.51868 0.25056 0.51424 0.22830 0.51497 0.23473 0.51878 0.25034 0.51892 0.25116 0.50399 0.20155 0.50391 0.20153 2.8552 -1.1060 0.8559 3.1793 -78.0015 -113.6963 -126.7137 -4.8408 5.6317 4.5506 28.1357 -7.5591 -20.5766 -4.8408 5.6317 4.5506 185.1802 24.5443 -2.2946 -20.6036 -24.0811 39.7629 11.7886 7.9877 -0.6701 31.3851 -5670.1788 -1486.4373 -275.0280 -206.8268 291.5496 26.0340 11.9696 12.9931 43.5300 -1442.1153 -1450.3524 -328.9045 114.2978 1.1386 9.3529 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 0 264.26029999999986 AuxInfo=1/0/N:15,14,10,9,12,11,16,17,18,19,5,13,20,7,6,4,8,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:32SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s1s2;s5;s5;s6;s7;s8;s9s11;s10s12;s13;s13;s16;s17;s3s18s19;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824242 0.000000 6.769647 6.481920 0.000000 2.868962 2.522727 8.725763 0.000000 4.196862 3.817176 10.156692 1.451826 0.000000 1.835657 3.021511 8.405716 1.434973 2.474948 0.000000 3.223277 1.407588 7.887452 1.450620 2.498041 2.538091 0.000000 1.881259 1.303991 5.729635 2.999999 4.441932 2.851417 2.423703 0.000000 4.666602 5.013257 11.106952 2.493032 1.433457 2.833270 3.808681 5.394212 0.000000 5.360513 4.257955 10.739847 2.491745 1.434978 3.787294 2.853564 5.190790 2.497903 0.000000 2.761841 4.421558 9.528223 2.472644 2.847655 1.400920 3.815635 4.177001 2.448583 4.282609 0.000000 4.629632 2.391740 8.660728 2.471917 2.848221 3.805232 1.407377 3.636536 4.281668 2.445133 4.943988 0.000000 2.828377 2.425536 4.257995 4.471789 5.910665 4.222595 3.766467 1.472397 6.855617 6.598341 5.462673 4.800328 0.000000 4.108407 5.250187 10.828784 2.860549 2.457602 2.447690 4.310584 5.288480 1.395770 3.772289 1.425216 5.131757 6.669689 0.000000 5.532035 3.714218 10.075149 2.860949 2.461525 4.294935 2.463141 4.873529 3.774154 1.396926 5.133936 1.421665 6.139713 4.919093 0.000000 4.174278 2.851408 3.726614 5.287044 6.650468 5.346657 4.250242 2.498105 7.766071 7.078084 6.671671 4.935158 1.427055 7.773513 6.351779 0.000000 3.073956 3.729952 3.729428 5.406878 6.856294 4.809084 4.969186 2.546866 7.607241 7.718477 5.833824 6.121339 1.423380 7.175743 7.408044 2.441531 0.000000 5.286990 4.250815 2.450694 6.669210 8.044946 6.636089 5.648932 3.793920 9.137407 8.470793 7.914693 6.283442 2.464189 9.079851 7.704641 1.399436 2.820802 0.000000 4.467989 4.889352 2.450239 6.768247 8.220027 6.212116 6.213524 3.828993 9.005493 9.018578 7.222092 7.259632 2.463871 8.574368 8.603421 2.820125 1.403214 2.453914 0.000000 5.429910 5.121639 1.390508 7.336096 8.768889 7.029609 6.522589 4.339225 9.717924 9.376140 8.178770 7.352340 2.867487 9.460694 8.757226 2.456197 2.457288 1.429331 1.426745 0.000000 5.762295 5.965683 12.166102 3.479956 2.183575 3.929104 4.679106 6.441112 1.095851 2.715636 3.446527 4.906589 7.909385 2.169684 4.107428 8.765829 8.694803 10.149144 10.090965 10.775877 0.000000 6.330719 5.353812 11.835730 3.478350 2.183339 4.655833 3.949614 6.273414 2.713488 1.096062 4.906817 3.443531 7.689836 4.104005 2.171225 8.169555 8.791010 9.560320 10.102391 10.472169 2.469163 0.000000 2.854578 5.083554 9.512992 3.463001 3.942785 2.167665 4.702714 4.577219 3.436496 5.377749 1.095151 5.922828 5.681985 2.188186 6.204871 7.002878 5.783812 8.141528 7.117742 8.215404 4.347024 5.983793 0.000000 5.201167 2.557569 8.258590 3.451110 3.941953 4.680133 2.146846 3.859709 5.375364 3.441358 5.910302 1.093856 4.754379 6.196190 2.197657 4.567601 6.154943 5.821350 7.143402 7.023766 5.986362 4.356202 6.838210 0.000000 4.940141 6.322033 11.707716 3.955676 3.453688 3.431992 5.405826 6.282232 2.167099 4.662025 2.179505 6.201789 7.619119 1.095263 5.895911 8.778569 8.009229 10.056835 9.392660 10.357252 2.508780 4.809424 2.504701 7.274318 0.000000 6.592212 4.571406 10.738183 3.956137 3.455674 5.390195 3.446672 5.800703 4.660991 2.165816 6.203041 2.179898 6.977125 5.893686 1.095261 7.018938 8.300334 8.318397 9.432787 9.464233 4.809201 2.506947 7.281462 2.527220 6.820172 0.000000 4.530123 2.484242 4.620248 5.006416 6.257830 5.359713 3.768432 2.670856 7.494462 6.479542 6.745306 4.180755 2.166096 7.697556 5.599093 1.093985 3.425035 2.173374 3.913912 3.453307 8.427708 7.550074 7.235555 3.651282 8.751396 6.159530 0.000000 2.579834 4.091571 4.600660 5.274746 6.685531 4.412814 5.136787 2.794986 7.245584 7.710678 5.234763 6.421108 2.190132 6.633783 7.598378 3.443263 1.095612 3.916272 2.152864 3.439241 8.341402 8.743684 5.014833 6.630615 7.370732 8.567924 4.339627 0.000000 6.279666 4.895621 2.690938 7.394625 8.710739 7.513176 6.244402 4.664217 9.885472 8.986317 8.834298 6.673401 3.455090 9.937375 8.085123 2.166565 3.917735 1.096935 3.449725 2.189148 10.859297 10.057259 9.128677 6.050313 10.945104 8.577502 2.507280 5.013202 0.000000 5.021593 5.858114 2.692666 7.550663 8.994273 6.836502 7.132022 4.713074 9.665642 9.886111 7.705864 8.245980 3.453359 9.102270 9.559122 3.916738 2.168696 3.450429 1.096616 2.187504 10.760163 10.956272 7.452466 8.187596 9.838416 10.425210 5.010490 2.471190 4.360429 0.000000 7.134421 7.196293 1.016124 9.314996 10.761561 8.858485 8.587787 6.320681 11.625705 11.437981 9.890069 9.452301 4.859834 11.238160 10.854121 4.553274 4.062443 3.375804 2.668044 2.102128 12.702561 12.532908 9.765422 9.118745 12.060404 11.566195 5.514942 4.757993 3.704360 2.477362 0.000000 7.519452 6.899666 1.016115 9.261617 10.664637 9.071914 8.303602 6.303199 11.696139 11.133926 10.257406 8.939129 4.857558 11.514411 10.360789 4.056223 4.554010 2.665448 3.374190 2.101316 12.732964 12.224527 10.315881 8.422125 12.432743 10.939279 4.781552 5.497410 2.472054 3.705844 1.743778 0.000000 0.8137349 0.1632450 0.1359687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 223 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9413 LenP2D= 30234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1161.10463968917 -1161.05476291670 0.049876772473 -1161.33166606696 -0.276903150259 -1161.43349338481 -0.101827317853 -1161.47004257520 -0.036549190383 -1161.47571469682 -0.005672121628 -1161.47658474810 -0.000870051273 -1161.47663044977 -0.000045701678 -1161.47665887794 -0.000028428164 -1161.47684799491 -0.000189116970 -1161.47684724726 0.000000747646 -1161.47684835798 -0.000001110716 -1161.47684848495 -0.000000126969 -1161.47684853860 -0.000000053652 -1161.47684854036 -0.000000001761 -1161.47684854057 -0.000000000212 -1161.47684854058 -0.000000000002 -1161.47684854 17 1.157482904582e+03 -5.699550160424e+03 1.891186895117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12332855e+00 -4.35131253e-01 3.36720662e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 7 7 6 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 0.023721740 -0.033751533 0.005427943 -0.010970834 0.022433410 -0.000785227 -0.008625766 -0.003149998 0.004454158 0.005764383 0.002822663 -0.000488987 -0.015496247 -0.001084841 0.000235108 -0.005533649 0.013648931 -0.003416801 0.016945246 -0.005009330 0.001664595 0.007704810 -0.003670293 -0.001926951 -0.007090572 0.014961472 -0.001905598 -0.009485069 -0.010331540 0.001393848 -0.017954033 -0.014087619 0.001824779 -0.006412613 0.011724947 -0.001451167 -0.005634198 0.006891940 -0.000912072 0.005660707 -0.016346954 0.002202965 0.006067282 0.015551705 -0.002011098 -0.005443649 0.007388514 0.003275465 -0.003261644 -0.008007779 -0.001994205 0.002682304 0.000040467 -0.000728375 0.003554682 0.000585706 0.000062305 0.016917004 0.001557206 -0.003413126 -0.004677866 0.000596703 -0.000060083 -0.004898210 0.000214792 -0.000070386 0.003494801 -0.002108394 0.000286437 0.003561148 -0.001250256 0.000072486 -0.002863681 -0.002552976 0.000341985 -0.002270940 0.002716594 -0.000362268 -0.001724637 0.000065214 0.000135007 -0.001752884 -0.000783154 -0.000237134 0.004270450 0.003886066 0.003347433 0.004141144 -0.003717963 -0.003595630 0.004686415 -0.008585178 -0.007647396 0.004924377 0.009351481 0.006281989 0.033751533 0.008043359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1161.49379046539 -1161.49390010426 -0.000109638864 -1161.49390099347 -0.000000889215 -1161.49390172012 -0.000000726652 -1161.49400786606 -0.000106145942 -1161.49400750048 0.000000365585 -1161.49400798474 -0.000000484265 -1161.49400820765 -0.000000222909 -1161.49400822679 -0.000000019141 -1161.49400822711 -0.000000000316 -1161.49400822727 -0.000000000160 -1161.49400822728 -0.000000000015 -1161.49400822731 -0.000000000021 -1161.49400823 13 1.156511214196e+03 -5.657265091189e+03 1.870722657216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098254 -14.023746 -13.997046 -9.974813 -9.963883 -9.943836 -9.942653 -9.925985 -9.918715 -9.915276 -9.912917 -9.908374 -9.907631 -9.907331 -9.907281 -9.905715 -9.904542 -9.901782 -9.901088 -9.897829 -7.699872 -5.722249 -5.717733 -5.710255 -0.867354 -0.855115 -0.793652 -0.772365 -0.753392 -0.713291 -0.704950 -0.681802 -0.673797 -0.664479 -0.630604 -0.591357 -0.568023 -0.561491 -0.556047 -0.537673 -0.489734 -0.486893 -0.478371 -0.470427 -0.458577 -0.444593 -0.422488 -0.407335 -0.398893 -0.390719 -0.379877 -0.378154 -0.374125 -0.371600 -0.354170 -0.352050 -0.348354 -0.332415 -0.329262 -0.326515 -0.306262 -0.302303 -0.301715 -0.288852 -0.281113 -0.249886 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09825 -14.02375 -13.99705 -9.97481 -9.96388 -9.94384 -9.94265 -9.92598 -9.91871 -9.91528 -9.91292 -9.90837 -9.90763 -9.90733 -9.90728 -9.90572 -9.90454 -9.90178 -9.90109 -9.89783 -7.69987 -5.72225 -5.71773 -5.71026 -0.86735 -0.85511 -0.79365 -0.77237 -0.75339 -0.71329 -0.70495 -0.68180 -0.67380 -0.66448 -0.63060 -0.59136 -0.56802 -0.56149 -0.55605 -0.53767 -0.48973 -0.48689 -0.47837 -0.47043 -0.45858 -0.44459 -0.42249 -0.40733 -0.39889 -0.39072 -0.37988 -0.37815 -0.37412 -0.37160 -0.35417 -0.35205 -0.34835 -0.33242 -0.32926 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0.53539 1.98993 -0.89042 -0.30126 0.21546 0.52566 -1.34383 0.09003 -0.21867 0.03386 -0.19693 -0.28442 -0.01537 0.05036 0.01875 -0.02536 0.36738 -0.74948 -0.29493 -0.02951 0.00454 -0.16635 -0.32521 -0.00806 -0.17693 0.00827 0.14155 -0.18301 -0.12765 0.02823 -0.00535 -0.16533 0.57783 -0.11189 -0.14729 -0.12647 0.07282 -0.00023 -0.04845 -0.00398 -0.01273 -0.01767 0.00002 -0.00546 -0.03729 0.00446 -0.01273 0.02148 -0.01301 0.00063 0.00759 0.00850 -0.01234 -0.00821 0.00520 0.00555 0.01240 0.00720 -0.02055 0.00538 -0.00202 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74107 1.22730 0.97874 1.00582 1.08492 0.85600 1.79049 1.79580 1.80872 0.21161 0.21118 0.20952 0.60322 0.66620 0.82732 0.37743 0.56273 0.90700 1.15960 0.83042 0.87355 0.72088 0.98574 1.08606 0.89831 0.00902 0.14689 0.29383 1.15903 0.83140 0.81230 0.75643 0.95262 0.98583 1.21571 0.19078 0.22194 0.55844 1.17430 0.81375 0.74761 0.48001 0.91336 0.90905 0.79332 -0.19376 -0.12607 0.20158 1.17436 0.81382 0.75696 0.43688 0.90363 0.92980 0.76988 -0.37545 -0.09061 0.20663 1.17440 0.81380 0.73694 0.70970 0.83324 0.93737 0.80405 -0.00489 -0.01211 0.27394 1.17435 0.81390 0.76251 0.37301 0.83863 0.94473 0.80367 0.01702 -0.05799 0.22442 1.17456 0.81382 0.75902 0.69110 0.92477 0.82317 0.76891 0.00740 0.20319 0.25092 1.17435 0.81404 0.74979 0.55379 0.93173 0.91564 0.77402 0.17417 0.11105 0.25692 1.17436 0.81403 0.75078 0.56051 0.93866 0.90954 0.76891 0.19892 0.09355 0.25388 1.17434 0.81408 0.74684 0.54773 0.90567 0.93108 0.78949 0.02769 0.16036 0.23776 1.17437 0.81403 0.75214 0.56026 0.92761 0.92528 0.76417 0.07995 0.15514 0.24196 1.17429 0.81390 0.74827 0.44212 0.88082 0.91874 0.82475 -0.20815 -0.30961 0.21955 1.17441 0.81414 0.75509 0.52230 0.91510 0.93763 0.75383 0.04681 0.07064 0.24497 1.17440 0.81414 0.75435 0.52573 0.91680 0.94143 0.75184 -0.02028 0.11704 0.24775 1.17441 0.81396 0.75644 0.55918 0.93090 0.94074 0.73009 0.08965 0.16408 0.21809 1.17439 0.81400 0.75285 0.56017 0.92540 0.93773 0.74604 0.03503 0.12820 0.24184 1.17431 0.81413 0.74334 0.54750 0.92045 0.90556 0.81006 0.12354 0.09988 0.27160 1.17431 0.81413 0.74278 0.54510 0.92013 0.90316 0.81381 0.15117 0.09329 0.26968 1.17446 0.81410 0.77203 0.31055 0.82928 0.95352 0.76573 -0.06591 -0.24074 0.17853 0.51579 0.24581 0.51575 0.24604 0.51438 0.24337 0.51321 0.23285 0.51593 0.25503 0.51613 0.25640 0.51119 0.21402 0.51533 0.24756 0.51474 0.26486 0.51485 0.26511 0.49459 0.19415 0.49453 0.19394 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 S N N C 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 0.134963 -0.004288 -0.684493 0.286860 0.474091 -0.266434 0.105754 -0.416861 -0.455493 -0.463146 -0.335037 -0.394914 0.495298 -0.234911 -0.223202 -0.377526 -0.315649 -0.410357 -0.427546 0.508455 0.238403 0.238212 0.242250 0.253939 0.229038 0.227467 0.274796 0.237109 0.220393 0.220045 0.311257 0.311529 0.00000 1.58525604e+00 -5.05601442e-04 -1.95079733e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0293 -0.0013 -0.0050 4.0293 -68.5699 -109.5037 -132.5634 0.6856 -0.1185 1.4537 34.9758 -5.9581 -29.0177 0.6856 -0.1185 1.4537 260.4425 44.3872 4.4201 1.1399 16.2465 0.8447 -6.0471 14.5341 1.3969 1.0409 -5291.9951 -1632.0551 -156.7884 21.4699 2.9765 3.2704 -31.4692 11.3239 -55.7853 -1396.6825 -1594.5374 -365.6308 14.0385 3.4418 -4.6821 0 -1161.4940082 3.43E-9 6.931E-5 26.0036286,-4.4296752,-21.5739534,0.5097593,-0.0880791,1.0808062 C01 [X(C17H12N2S1)] 1.585256 -0.0005056 -0.0019508 @ 0.000151445 -0.000100091 -0.000003710 -0.000073121 -0.000092095 0.000002995 -0.000000576 -0.000000563 -0.000014992 0.000250788 -0.000051056 0.000000759 -0.000131403 0.000046609 0.000004038 -0.000453592 0.000118513 0.000010278 0.000015719 -0.000018787 -0.000024831 0.000114415 0.000155699 0.000026411 0.000060455 -0.000001607 0.000000074 0.000002015 -0.000048791 -0.000002190 0.000143997 -0.000061185 -0.000005383 -0.000053691 0.000032436 0.000011348 -0.000095928 -0.000011676 -0.000066235 -0.000022396 0.000019523 0.000006594 0.000060121 -0.000009127 -0.000004268 0.000038412 -0.000012886 0.000031977 0.000083057 -0.000003290 0.000021223 -0.000010304 0.000003311 -0.000009825 -0.000044980 -0.000019328 -0.000017758 -0.000027618 0.000015645 0.000025008 -0.000001389 -0.000012668 0.000001564 0.000008504 0.000009657 0.000000322 -0.000001874 0.000024145 0.000001544 0.000006950 -0.000007887 -0.000001194 -0.000015347 0.000018256 0.000004567 -0.000009210 -0.000006576 0.000000962 0.000002147 0.000001675 -0.000001241 -0.000005334 0.000008561 0.000007416 -0.000003431 -0.000007041 -0.000008819 0.000000135 0.000010920 0.000001265 0.000005133 0.000008240 0.000009386 0.000006898 -0.000008539 -0.000007284 264.26029999999986 AuxInfo=1/0/N:15,14,10,9,12,11,16,17,18,19,5,13,20,7,6,4,8,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:32SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s1s2;s5;s5;s6;s7;s8;s9s11;s10s12;s13;s13;s16;s17;s3s18s19;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000257525 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.26029999999986 0 1 AuxInfo=1/0/N:15,14,10,9,12,11,16,17,18,19,5,13,20,7,6,4,8,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:32SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s1s2;s5;s5;s6;s7;s8;s9s11;s10s12;s13;s13;s16;s17;s3s18s19;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32652.inp" -scrdir="/scratch/" chk=000257525-Freq.chk nprocshared=4 mem=3GB #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 000257525 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 32 14 14 12 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 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 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 2 2 0 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 (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| 0.000435 0.000070 0.035597 0.008844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.5371996649 232 540 232 72 72 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 32 32 32 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 0 264.26029999999986 AuxInfo=1/0/N:15,14,10,9,12,11,16,17,18,19,5,13,20,7,6,4,8,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:32SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s1s2;s5;s5;s6;s7;s8;s9s11;s10s12;s13;s13;s16;s17;s3s18s19;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824241 0.000000 6.769646 6.481919 0.000000 2.868963 2.522728 8.725763 0.000000 4.196862 3.817176 10.156693 1.451826 0.000000 1.835658 3.021511 8.405716 1.434973 2.474949 0.000000 3.223277 1.407588 7.887451 1.450619 2.498042 2.538090 0.000000 1.881259 1.303990 5.729634 3.000000 4.441933 2.851417 2.423703 0.000000 4.666602 5.013258 11.106952 2.493032 1.433457 2.833270 3.808681 5.394212 0.000000 5.360514 4.257955 10.739848 2.491744 1.434978 3.787295 2.853565 5.190790 2.497903 0.000000 2.761842 4.421559 9.528223 2.472644 2.847656 1.400920 3.815635 4.177002 2.448583 4.282609 0.000000 4.629632 2.391740 8.660728 2.471917 2.848221 3.805231 1.407378 3.636536 4.281668 2.445133 4.943989 0.000000 2.828377 2.425535 4.257995 4.471789 5.910665 4.222594 3.766466 1.472396 6.855617 6.598340 5.462673 4.800328 0.000000 4.108407 5.250186 10.828784 2.860549 2.457602 2.447690 4.310583 5.288480 1.395769 3.772289 1.425216 5.131757 6.669689 0.000000 5.532036 3.714219 10.075150 2.860949 2.461525 4.294935 2.463142 4.873529 3.774154 1.396926 5.133936 1.421665 6.139713 4.919092 0.000000 4.174278 2.851408 3.726615 5.287044 6.650468 5.346657 4.250242 2.498104 7.766071 7.078084 6.671671 4.935157 1.427055 7.773513 6.351779 0.000000 3.073956 3.729952 3.729429 5.406878 6.856294 4.809084 4.969186 2.546865 7.607241 7.718477 5.833824 6.121339 1.423381 7.175743 7.408045 2.441531 0.000000 5.286990 4.250815 2.450694 6.669211 8.044946 6.636089 5.648932 3.793920 9.137408 8.470793 7.914693 6.283442 2.464189 9.079851 7.704642 1.399437 2.820802 0.000000 4.467989 4.889351 2.450239 6.768247 8.220027 6.212116 6.213523 3.828993 9.005493 9.018578 7.222093 7.259632 2.463871 8.574368 8.603421 2.820126 1.403214 2.453914 0.000000 5.429909 5.121639 1.390508 7.336096 8.768890 7.029609 6.522589 4.339225 9.717924 9.376140 8.178770 7.352341 2.867488 9.460694 8.757227 2.456198 2.457288 1.429331 1.426744 0.000000 5.762296 5.965683 12.166102 3.479955 2.183575 3.929103 4.679106 6.441112 1.095851 2.715636 3.446527 4.906589 7.909385 2.169684 4.107428 8.765829 8.694803 10.149144 10.090965 10.775877 0.000000 6.330719 5.353812 11.835730 3.478349 2.183338 4.655833 3.949614 6.273413 2.713488 1.096061 4.906817 3.443531 7.689835 4.104005 2.171225 8.169554 8.791009 9.560320 10.102390 10.472169 2.469163 0.000000 2.854579 5.083555 9.512992 3.463001 3.942786 2.167666 4.702714 4.577220 3.436496 5.377750 1.095151 5.922828 5.681985 2.188187 6.204872 7.002878 5.783811 8.141528 7.117742 8.215404 4.347024 5.983793 0.000000 5.201167 2.557569 8.258590 3.451110 3.941953 4.680133 2.146846 3.859708 5.375365 3.441359 5.910302 1.093856 4.754378 6.196190 2.197657 4.567600 6.154943 5.821350 7.143401 7.023766 5.986363 4.356202 6.838211 0.000000 4.940141 6.322033 11.707716 3.955675 3.453688 3.431992 5.405826 6.282232 2.167098 4.662025 2.179505 6.201788 7.619119 1.095263 5.895911 8.778569 8.009228 10.056834 9.392660 10.357251 2.508779 4.809423 2.504701 7.274318 0.000000 6.592212 4.571406 10.738183 3.956136 3.455673 5.390195 3.446672 5.800703 4.660991 2.165816 6.203041 2.179897 6.977124 5.893685 1.095260 7.018937 8.300333 8.318397 9.432786 9.464233 4.809201 2.506946 7.281462 2.527220 6.820171 0.000000 4.530123 2.484241 4.620249 5.006416 6.257830 5.359713 3.768432 2.670855 7.494462 6.479541 6.745306 4.180755 2.166095 7.697555 5.599093 1.093985 3.425036 2.173375 3.913912 3.453307 8.427707 7.550073 7.235555 3.651281 8.751396 6.159530 0.000000 2.579834 4.091570 4.600659 5.274746 6.685531 4.412814 5.136786 2.794985 7.245584 7.710678 5.234763 6.421108 2.190132 6.633783 7.598378 3.443263 1.095612 3.916272 2.152864 3.439240 8.341401 8.743683 5.014833 6.630615 7.370732 8.567923 4.339627 0.000000 6.279666 4.895621 2.690938 7.394625 8.710740 7.513176 6.244402 4.664217 9.885473 8.986317 8.834298 6.673402 3.455090 9.937374 8.085124 2.166566 3.917735 1.096935 3.449725 2.189149 10.859297 10.057258 9.128677 6.050313 10.945104 8.577502 2.507280 5.013202 0.000000 5.021593 5.858114 2.692666 7.550663 8.994273 6.836501 7.132022 4.713074 9.665642 9.886111 7.705863 8.245980 3.453359 9.102270 9.559122 3.916738 2.168696 3.450429 1.096617 2.187504 10.760162 10.956272 7.452466 8.187596 9.838415 10.425210 5.010490 2.471190 4.360429 0.000000 7.134420 7.196293 1.016124 9.314997 10.761561 8.858485 8.587786 6.320681 11.625705 11.437981 9.890069 9.452301 4.859834 11.238160 10.854121 4.553274 4.062443 3.375804 2.668044 2.102127 12.702561 12.532907 9.765422 9.118744 12.060403 11.566195 5.514943 4.757992 3.704361 2.477362 0.000000 7.519452 6.899666 1.016116 9.261618 10.664638 9.071914 8.303602 6.303199 11.696140 11.133926 10.257406 8.939130 4.857558 11.514411 10.360789 4.056224 4.554011 2.665448 3.374190 2.101316 12.732964 12.224527 10.315882 8.422125 12.432743 10.939279 4.781552 5.497410 2.472054 3.705844 1.743778 0.000000 C17H12N2S 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 0 264.26029999999986 AuxInfo=1/0/N:15,14,10,9,12,11,16,17,18,19,5,13,20,7,6,4,8,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:32SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s1s2;s5;s5;s6;s7;s8;s9s11;s10s12;s13;s13;s16;s17;s3s18s19;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8137350 0.1632450 0.1359687 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= 11026 NPrTT= 56400 LenC2= 9413 LenP2D= 30234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1161.13533654660 -1161.01941634588 0.115920200723 -1161.34557675519 -0.326160409314 -1161.43245773950 -0.086880984313 -1161.48202679415 -0.049569054647 -1161.49143249791 -0.009405703758 -1161.49377749259 -0.002344994687 -1161.49386525730 -0.000087764703 -1161.49392415234 -0.000058895042 -1161.49392601280 -0.000001860461 -1161.49401157617 -0.000085563374 -1161.49401155686 0.000000019314 -1161.49401175571 -0.000000198846 -1161.49401187396 -0.000000118249 -1161.49401189703 -0.000000023078 -1161.49401189842 -0.000000001389 -1161.49401189851 -0.000000000089 -1161.49401189854 -0.000000000030 -1161.49401190 18 1.156511160044e+03 -5.657264926264e+03 1.870722554656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604138. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.16D-14 1.01D-09 XBig12= 1.92D+03 3.15D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.16D-14 1.01D-09 XBig12= 3.18D+02 3.37D+00. 96 vectors produced by pass 2 Test12= 1.16D-14 1.01D-09 XBig12= 1.88D+00 1.20D-01. 96 vectors produced by pass 3 Test12= 1.16D-14 1.01D-09 XBig12= 1.31D-03 3.74D-03. 84 vectors produced by pass 4 Test12= 1.16D-14 1.01D-09 XBig12= 3.03D-07 4.09D-05. 18 vectors produced by pass 5 Test12= 1.16D-14 1.01D-09 XBig12= 2.73D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.01D-09 XBig12= 3.78D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.946 10.856 247.779 0.018 -0.105 79.524 936.751 81.141 629.191 0.060 -0.217 120.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2237.100S 2018-02-23T02:22:45.000+01:00 -88.09825 -14.02375 -13.99705 -9.97481 -9.96388 -9.94384 -9.94265 -9.92599 -9.91872 -9.91528 -9.91292 -9.90837 -9.90763 -9.90733 -9.90728 -9.90572 -9.90454 -9.90178 -9.90109 -9.89783 -7.69987 -5.72225 -5.71773 -5.71025 -0.86736 -0.85511 -0.79365 -0.77237 -0.75339 -0.71329 -0.70495 -0.68180 -0.67380 -0.66448 -0.63060 -0.59136 -0.56802 -0.56149 -0.55605 -0.53767 -0.48973 -0.48689 -0.47837 -0.47043 -0.45858 -0.44459 -0.42249 -0.40734 -0.39889 -0.39072 -0.37988 -0.37815 -0.37413 -0.37160 -0.35417 -0.35205 -0.34835 -0.33242 -0.32926 -0.32652 -0.30626 -0.30230 -0.30172 -0.28885 -0.28111 -0.24989 -0.23849 -0.23061 -0.22280 -0.20685 -0.18373 -0.16522 -0.08480 -0.05580 -0.04061 -0.03831 -0.00542 0.00437 0.02556 0.02996 0.04705 0.05503 0.09415 0.09830 0.11114 0.11241 0.11998 0.12895 0.14458 0.14483 0.14780 0.15029 0.15509 0.16034 0.17324 0.18244 0.18787 0.19624 0.20814 0.21231 0.22199 0.23484 0.24084 0.24840 0.25668 0.25954 0.26089 0.27238 0.27446 0.28847 0.29422 0.30187 0.30337 0.31282 0.32635 0.33061 0.33178 0.33890 0.34751 0.34819 0.35494 0.35557 0.35675 0.36048 0.36684 0.36886 0.37445 0.37836 0.38509 0.38782 0.38967 0.39224 0.39379 0.40582 0.40733 0.42234 0.42366 0.42694 0.42951 0.43055 0.43406 0.43484 0.44868 0.45876 0.47367 0.48134 0.49053 0.49477 0.50579 0.53783 0.54115 0.54790 0.56997 0.57839 0.58295 0.59369 0.60498 0.61318 0.61899 0.62668 0.63364 0.64502 0.65324 0.66610 0.68291 0.68784 0.69837 0.70596 0.73694 0.76266 0.78414 0.79003 0.80037 0.81702 0.85600 0.88363 0.89499 0.90005 0.93088 0.93674 0.94332 0.95937 0.97176 0.98672 0.99792 1.00743 1.01740 1.02302 1.03654 1.05159 1.09001 1.12571 1.13418 1.14540 1.16387 1.18504 1.19232 1.23256 1.24437 1.25016 1.26491 1.28605 1.39091 1.40906 1.43355 1.46092 1.47339 1.51519 5.12220 5.18255 5.35033 7.56909 22.26111 22.33090 22.49096 22.51488 22.56801 22.57424 22.59066 22.59981 22.62443 22.66681 22.68236 22.70135 22.71788 22.72705 22.76896 22.78067 22.79542 31.47764 31.57156 191.84955 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 S N N C 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 0.134955 -0.004270 -0.684501 0.286812 0.474088 -0.266398 0.105720 -0.416881 -0.455488 -0.463127 -0.335054 -0.394877 0.495247 -0.234901 -0.223214 -0.377521 -0.315598 -0.410336 -0.427542 0.508464 0.238403 0.238211 0.242259 0.253929 0.229034 0.227473 0.274798 0.237096 0.220388 0.220044 0.311258 0.311528 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N C C C C C C C C C C C C C C C C C 0.134955 -0.004270 -0.061714 0.286812 0.474088 -0.266398 0.105720 -0.416881 -0.217085 -0.224916 -0.092795 -0.140948 0.495247 -0.005867 0.004259 -0.102723 -0.078502 -0.189948 -0.207498 0.508464 0.00000 -1.58530306e+00 -8.55310452e-03 -2.19087258e-03 4.56945940e+02 1.08564583e+01 2.47778737e+02 1.78606610e-02 -1.05208992e-01 7.95239201e+01 -6.0869 -3.7748 -0.0012 -0.0011 0.0011 7.2984 27.1130 31.9996 70.2883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1114 31.9596 70.2853 87.0982 123.9622 172.4551 216.8430 223.7126 250.9967 269.3633 335.7907 353.6255 379.8508 399.6065 406.2463 408.4989 412.9261 420.9091 473.9848 477.0063 490.1030 505.8195 526.0047 546.9415 589.0287 611.3746 619.0123 626.9821 650.3487 653.1524 739.4414 765.3990 770.3791 773.4346 782.7027 811.7651 813.5936 838.7500 840.5643 878.1001 890.7289 916.0292 919.6138 945.5354 973.8295 984.3188 987.5739 997.7089 1018.3834 1029.4573 1079.8396 1083.0302 1135.8952 1157.6668 1173.0862 1186.4461 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