Gaussian 09 GINC-KIMIK2029 CBGUSER 000255628 EM64L-G09RevD.01 13-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 257.63029999999986 0 1 AuxInfo=1/0/N:19,18,15,16,12,13,4,9,10,7,5,8,6,14,11,17,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s1s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4192.inp" -scrdir="/scratch/" chk=000255628.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 000255628 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 15 15 16 17 18 18 18 19 19 19 14 17 11 17 28 5 7 20 21 6 9 8 10 8 12 13 11 22 14 23 14 15 24 16 25 16 26 27 18 19 29 30 31 32 33 1.7278 1.2135 1.4242 1.4167 1.0255 1.5109 1.5114 1.1075 1.1075 1.4319 1.3802 1.467 1.3848 1.4308 1.3838 1.3869 1.417 1.0968 1.4028 1.0899 1.4115 1.408 1.0867 1.4068 1.0869 1.3946 1.089 1.0888 1.5195 1.5226 1.1145 1.1083 1.0964 1.098 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 5 5 5 7 7 20 4 4 6 5 5 8 4 4 8 6 6 7 5 5 11 6 6 14 3 3 9 7 7 15 8 8 16 1 1 10 12 12 16 13 13 15 2 2 3 17 17 17 19 19 29 18 18 18 31 31 32 3 3 3 4 4 4 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 18 18 18 19 19 19 19 19 19 17 28 28 7 20 21 20 21 21 6 9 9 8 10 10 8 12 12 7 13 13 11 22 22 14 23 23 9 14 14 15 24 24 16 25 25 10 11 11 16 26 26 15 27 27 3 18 18 19 29 30 29 30 30 31 32 33 32 33 33 126.1434 116.4621 117.3581 103.0449 111.7785 111.7861 111.9884 111.9873 106.3929 110.0986 128.4319 121.4695 108.3986 120.1751 131.4262 110.2522 129.0483 120.6995 108.2056 131.2139 120.5804 118.8951 120.9585 120.1464 118.1567 121.4441 120.3992 121.6055 119.4812 118.9127 118.3747 121.3141 120.3112 118.4103 121.109 120.4807 117.1309 120.4782 122.3908 121.0104 119.1635 119.8262 120.9247 119.2407 119.8346 122.8049 123.3679 113.8215 111.4444 107.6103 111.2944 109.9017 111.0354 105.3117 112.5075 110.8837 111.4838 107.3016 107.3699 107.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 28 28 11 11 28 28 7 7 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 12 12 4 4 8 8 6 6 7 7 5 5 22 22 6 6 23 23 3 3 9 9 7 7 24 24 8 8 25 25 12 12 26 26 2 2 2 3 3 3 17 17 17 29 29 29 30 30 30 3 3 3 3 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 6 6 6 6 7 7 7 7 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 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 12 8 12 8 12 8 10 8 10 11 22 11 22 7 13 7 13 14 23 14 23 6 13 6 13 15 24 15 24 16 25 16 25 3 14 3 14 1 11 1 11 1 10 1 10 16 26 16 26 15 27 15 27 13 27 13 27 19 29 30 19 29 30 31 32 33 31 32 33 31 32 33 -2.3464 177.9436 179.917 0.207 1.1846 -179.6555 178.9032 -1.937 0.01 -179.9869 -120.4175 59.5856 120.44 -59.5568 -0.0048 179.9944 120.2787 -59.7221 -120.2969 59.7023 -0.0115 179.9717 179.9856 -0.0311 -179.9997 -0.0686 0.0037 179.9348 0.0082 -179.9919 -179.9725 0.0274 -0.0018 -179.9822 179.977 -0.0034 -0.0018 179.9983 179.9989 -0.001 -179.9987 0.001 0.0005 -179.9998 -179.9991 0.0028 0.0008 -179.9973 -179.657 0.0547 0.4114 -179.877 -179.93 0.0627 0.0506 -179.9566 -0.3797 179.6278 179.9025 -0.0901 0.0003 179.9997 -179.9994 0.0 0.0 -179.9993 179.9982 -0.0012 -0.0006 179.9987 180.0 -0.0007 -106.7179 13.8385 128.741 74.1277 -165.3159 -50.4134 -64.684 175.1403 56.0045 176.114 55.9383 -63.1975 60.0024 -60.1733 -179.309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9198 LenP2D= 29621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.31D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00293 0.00896 0.01216 0.01336 0.01409 0.01513 0.01574 0.01677 0.01734 0.01801 0.01884 0.01989 0.02042 0.02044 0.02081 0.02085 0.02138 0.02165 0.02179 0.02185 0.02188 0.02649 0.04087 0.04390 0.04898 0.05583 0.05668 0.05795 0.07105 0.08530 0.09005 0.09315 0.12711 0.14531 0.15561 0.15834 0.15914 0.16000 0.16000 0.16007 0.16010 0.16042 0.16279 0.19443 0.21316 0.22007 0.22619 0.23306 0.23664 0.24095 0.24457 0.24588 0.24932 0.25161 0.25565 0.26715 0.29889 0.30188 0.30504 0.31310 0.31990 0.32708 0.32864 0.32908 0.33523 0.33864 0.33943 0.34009 0.34469 0.34836 0.34947 0.34991 0.35189 0.35318 0.35695 0.36248 0.38184 0.39470 0.41032 0.41633 0.42139 0.43120 0.43528 0.43837 0.45447 0.46596 0.46898 0.47366 0.48361 0.51413 0.57443 0.92014 RFO step: Lambda=-4.24165084D-08. 1 2 0.00088573 0.00000095 0.00000067 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.48015 2.39465 2.67726 2.64199 1.93715 2.87937 2.88192 2.09298 2.09296 2.69743 2.64752 2.78323 2.66867 2.70199 2.65588 2.66960 2.69518 2.06331 2.65036 2.06658 2.69515 2.67985 2.07140 2.67237 2.07118 2.67888 2.07061 2.07068 2.89920 2.91815 2.09492 2.09225 2.08709 2.08653 2.08391 2.24468 2.00198 2.03650 1.79664 1.95093 1.95037 1.95536 1.95530 1.85779 1.91588 2.24472 2.12258 1.90184 2.09414 2.28721 1.92080 2.26060 2.10178 1.88963 2.28885 2.10471 2.08170 2.14108 2.06041 2.05587 2.12986 2.09745 2.15072 2.07421 2.05826 2.07676 2.10895 2.09747 2.07247 2.11259 2.09812 2.05947 2.06989 2.15382 2.10449 2.09103 2.08767 2.10615 2.09035 2.08668 2.15818 2.13130 1.99350 1.95020 1.86870 1.94172 1.90475 1.93194 1.86299 1.94143 1.93136 1.91678 1.89047 1.88340 1.89918 0.00553 -3.13560 3.14031 -0.00082 -0.02457 3.09536 3.12395 -0.03930 0.00019 -3.14120 -2.10152 1.04027 2.10155 -1.03984 -0.00042 3.14026 2.09824 -1.04425 -2.09839 1.04230 0.00009 -3.14121 3.14150 0.00020 3.13995 -0.00246 -0.00142 3.13936 -0.00037 -3.14094 3.14090 0.00032 0.00074 -3.14085 -3.14050 0.00110 0.00050 3.14120 -3.14029 0.00042 -3.14088 0.00076 -0.00027 3.14137 3.14021 -0.00088 -0.00026 -3.14135 -3.13949 0.00165 0.00288 -3.13916 3.14064 -0.00046 -0.00095 3.14113 -0.00068 3.14042 3.14134 -0.00073 -0.00002 -3.14140 3.14153 0.00015 -0.00004 -3.14145 3.14106 -0.00035 0.00018 3.14159 3.14155 -0.00022 -0.72308 1.36158 -2.89217 2.43980 -1.75872 0.27072 -1.17747 3.00341 0.90635 3.04246 0.94015 -1.15691 0.99708 -1.10523 3.08090 0.00008 -0.00009 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00001 -0.00002 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-0.00003 -0.00014 -0.00008 -0.00017 -0.00011 0.00001 -0.00010 0.00003 -0.00008 0.00010 0.00021 0.00004 0.00015 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00086 0.00115 0.00107 0.00081 0.00110 0.00103 -0.00153 -0.00163 -0.00165 -0.00168 -0.00178 -0.00180 -0.00190 -0.00200 -0.00202 0.00028 -0.00011 0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00000 0.00001 -0.00003 -0.00008 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00005 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00013 0.00004 0.00008 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00005 -0.00005 0.00000 0.00006 0.00005 0.00004 -0.00009 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00010 -0.00002 0.00012 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00018 0.00014 0.00006 -0.00002 0.00006 -0.00006 0.00008 0.00004 -0.00013 -0.00003 0.00006 -0.00002 -0.00008 0.00009 -0.00013 0.00004 0.00028 0.00041 0.00033 0.00046 0.00003 0.00008 -0.00001 0.00004 0.00002 0.00007 0.00000 0.00002 0.00003 0.00004 0.00001 0.00003 -0.00004 -0.00003 -0.00009 -0.00007 0.00005 -0.00007 0.00011 -0.00001 0.00004 0.00002 0.00003 0.00000 -0.00008 -0.00007 -0.00006 -0.00005 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00007 -0.00001 0.00004 0.00018 0.00001 0.00029 0.00012 -0.00011 0.00020 -0.00012 0.00019 -0.00002 -0.00033 0.00014 -0.00016 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00071 0.00068 0.00072 0.00059 0.00055 0.00060 -0.00090 -0.00094 -0.00086 -0.00095 -0.00100 -0.00092 -0.00090 -0.00095 -0.00087 0.00030 -0.00009 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00016 -0.00005 -0.00003 -0.00002 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00004 0.00012 0.00004 0.00003 -0.00007 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00010 -0.00003 0.00012 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00004 0.00013 -0.00009 -0.00003 0.00009 -0.00027 0.00017 -0.00001 0.00005 -0.00003 0.00024 -0.00009 0.00000 -0.00001 -0.00012 0.00010 0.00021 0.00015 0.00026 0.00023 0.00040 0.00018 0.00036 0.00003 -0.00004 0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00007 0.00001 0.00008 0.00001 0.00008 -0.00004 -0.00003 0.00001 0.00003 0.00014 0.00005 0.00006 -0.00002 0.00004 -0.00005 0.00003 -0.00007 -0.00011 -0.00012 -0.00009 -0.00010 -0.00003 0.00006 -0.00009 0.00000 -0.00007 -0.00008 0.00001 -0.00001 0.00009 0.00012 -0.00002 0.00001 0.00004 -0.00007 0.00012 0.00001 -0.00010 0.00010 -0.00009 0.00011 0.00008 -0.00011 0.00019 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00157 0.00182 0.00180 0.00140 0.00165 0.00163 -0.00243 -0.00257 -0.00251 -0.00264 -0.00278 -0.00272 -0.00280 -0.00294 -0.00289 3.48046 2.39456 2.67724 2.64201 1.93717 2.87939 2.88190 2.09298 2.09296 2.69741 2.64751 2.78323 2.66872 2.70198 2.65590 2.66961 2.69522 2.06332 2.65033 2.06656 2.69510 2.67982 2.07140 2.67235 2.07117 2.67891 2.07061 2.07068 2.89936 2.91810 2.09488 2.09223 2.08711 2.08650 2.08395 2.24465 2.00198 2.03654 1.79664 1.95093 1.95035 1.95536 1.95530 1.85779 1.91586 2.24471 2.12261 1.90185 2.09413 2.28721 1.92080 2.26059 2.10179 1.88962 2.28884 2.10472 2.08170 2.14108 2.06041 2.05579 2.12982 2.09757 2.15076 2.07424 2.05818 2.07674 2.10893 2.09751 2.07246 2.11257 2.09816 2.05938 2.06986 2.15395 2.10450 2.09108 2.08761 2.10616 2.09040 2.08662 2.15814 2.13143 1.99341 1.95017 1.86879 1.94145 1.90492 1.93194 1.86304 1.94140 1.93161 1.91669 1.89047 1.88340 1.89905 0.00563 -3.13539 3.14046 -0.00056 -0.02434 3.09576 3.12413 -0.03895 0.00022 -3.14124 -2.10150 1.04023 2.10158 -1.03988 -0.00042 3.14033 2.09825 -1.04418 -2.09838 1.04238 0.00005 -3.14124 3.14152 0.00022 3.14009 -0.00241 -0.00135 3.13933 -0.00032 -3.14100 3.14093 0.00025 0.00063 -3.14097 -3.14059 0.00100 0.00047 3.14126 -3.14037 0.00041 -3.14094 0.00068 -0.00026 3.14136 3.14031 -0.00076 -0.00027 -3.14134 -3.13945 0.00158 0.00301 -3.13915 3.14055 -0.00037 -0.00103 3.14124 -0.00060 3.14031 3.14153 -0.00074 -0.00002 -3.14141 3.14155 0.00016 -0.00001 -3.14145 3.14106 -0.00038 0.00015 -3.14159 3.14154 -0.00020 -0.72151 1.36341 -2.89037 2.44120 -1.75707 0.27234 -1.17989 3.00084 0.90383 3.03983 0.93737 -1.15963 0.99429 -1.10817 3.07801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.005272 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151257e-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 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 15 15 16 17 18 18 18 19 19 19 14 17 11 17 28 5 7 20 21 6 9 8 10 8 12 13 11 22 14 23 14 15 24 16 25 16 26 27 18 19 29 30 31 32 33 1.8416 1.2672 1.4167 1.3981 1.0251 1.5237 1.525 1.1076 1.1075 1.4274 1.401 1.4728 1.4122 1.4298 1.4054 1.4127 1.4262 1.0919 1.4025 1.0936 1.4262 1.4181 1.0961 1.4142 1.096 1.4176 1.0957 1.0958 1.5342 1.5442 1.1086 1.1072 1.1044 1.1041 1.1028 -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|-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 11 11 17 5 5 5 7 7 20 4 4 6 5 5 8 4 4 8 6 6 7 5 5 11 6 6 14 3 3 9 7 7 15 8 8 16 1 1 10 12 12 16 13 13 15 2 2 3 17 17 17 19 19 29 18 18 18 31 31 32 3 3 3 4 4 4 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 18 18 18 19 19 19 19 19 19 17 28 28 7 20 21 20 21 21 6 9 9 8 10 10 8 12 12 7 13 13 11 22 22 14 23 23 9 14 14 15 24 24 16 25 25 10 11 11 16 26 26 15 27 27 3 18 18 19 29 30 29 30 30 31 32 33 32 33 33 128.6107 114.7052 116.6831 102.9397 111.78 111.7479 112.0338 112.0302 106.4436 109.7717 128.6133 121.615 108.9673 119.9852 131.0475 110.0537 129.5229 120.4233 108.2675 131.1412 120.5912 119.2725 122.6749 118.0526 117.7927 122.032 120.1753 123.2273 118.8432 117.9295 118.9895 120.8342 120.1763 118.744 121.0425 120.2135 117.9992 118.5958 123.405 120.5783 119.8071 119.6146 120.6738 119.7682 119.5581 123.6547 122.1142 114.2191 111.738 107.0685 111.2525 109.134 110.6921 106.7414 111.2359 110.6589 109.8233 108.3159 107.911 108.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 28 28 11 11 28 28 7 7 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 12 12 4 4 8 8 6 6 7 7 5 5 22 22 6 6 23 23 3 3 9 9 7 7 24 24 8 8 25 25 12 12 26 26 2 2 2 3 3 3 17 17 17 29 29 29 30 30 3 3 3 3 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 6 6 6 6 7 7 7 7 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 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 11 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 12 8 12 8 12 8 10 8 10 11 22 11 22 7 13 7 13 14 23 14 23 6 13 6 13 15 24 15 24 16 25 16 25 3 14 3 14 1 11 1 11 1 10 1 10 16 26 16 26 15 27 15 27 13 27 13 27 19 29 30 19 29 30 31 32 33 31 32 33 31 32 0.317 -179.6566 179.9265 -0.0472 -1.4079 177.3509 178.9892 -2.252 0.0111 -179.9775 -120.4081 59.6034 120.41 -59.5786 -0.0242 179.9239 120.2205 -59.8313 -120.229 59.7192 0.0053 -179.9783 179.9949 0.0112 179.9061 -0.1408 -0.0813 179.8718 -0.021 -179.9627 179.9602 0.0185 0.0424 -179.9576 -179.9371 0.0629 0.0284 179.9774 -179.9252 0.0238 -179.9591 0.0435 -0.0155 179.987 179.921 -0.0504 -0.0147 -179.9861 -179.8794 0.0945 0.1653 -179.8608 179.9457 -0.0266 -0.0543 179.9734 -0.0391 179.9331 179.9858 -0.042 -0.0011 -179.9887 179.9963 0.0088 -0.002 -179.9918 179.9696 -0.0202 0.0101 -180.0001 179.9976 -0.0126 -41.4296 78.013 -165.7089 139.7902 -100.7672 15.5109 -67.4638 172.0827 51.93 174.3203 53.8667 -66.286 57.1287 -63.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.63029999999986 AuxInfo=1/0/N:19,18,15,16,12,13,4,9,10,7,5,8,6,14,11,17,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s1s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.266791 0.000000 2.999151 2.311390 0.000000 5.986098 4.940053 5.079678 0.000000 4.494129 4.105790 3.724746 1.510880 0.000000 3.962205 5.214577 4.235963 2.412496 1.431944 0.000000 6.305186 6.313124 6.078452 1.511430 2.366021 2.347576 0.000000 5.275523 6.438929 5.679526 2.414320 2.351319 1.467026 1.430846 0.000000 4.035871 2.781165 2.480249 2.603877 1.380214 2.453361 3.723543 3.666322 0.000000 2.676475 5.306047 3.752214 3.721734 2.441642 1.384809 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97442 1.00956 1.08513 0.92883 1.79783 1.78943 1.80186 0.22723 0.22795 0.22760 0.86580 0.75879 0.91010 0.82984 0.66595 0.94943 1.13241 0.85927 0.96981 0.83715 1.29783 1.09860 1.02644 0.39152 0.23874 0.36337 1.15915 0.83111 0.82067 0.76121 0.96111 1.00289 1.15122 0.14687 0.18080 0.46940 1.17418 0.81413 0.72036 0.68660 0.86795 0.91558 0.93050 0.18794 0.16535 0.24244 1.17435 0.81366 0.75297 0.42638 0.93748 0.88684 0.77479 -0.14616 -0.14537 0.18074 1.17430 0.81370 0.75340 0.44272 0.91425 0.91667 0.80065 -0.06158 -0.17305 0.18235 1.17437 0.81373 0.75590 0.40013 0.92488 0.89587 0.77610 -0.08688 -0.12920 0.17741 1.17432 0.81370 0.75532 0.42844 0.91772 0.91290 0.79439 -0.06222 -0.09612 0.18990 1.17426 0.81389 0.74232 0.61898 0.93469 0.93064 0.79223 0.10538 0.23388 0.22995 1.17428 0.81397 0.74516 0.53420 0.90315 0.94307 0.80389 0.11663 0.17639 0.22403 1.17433 0.81400 0.76154 0.25602 0.81919 0.93329 0.83785 -0.08887 -0.34363 0.14063 1.17432 0.81401 0.74901 0.55750 0.92724 0.93181 0.78389 0.04631 0.21675 0.23726 1.17432 0.81401 0.74958 0.53719 0.92333 0.93238 0.78489 0.04935 0.19818 0.23683 1.17429 0.81387 0.73442 0.73369 0.91271 0.81963 0.88183 0.22408 -0.02446 0.25287 1.17438 0.81413 0.75582 0.50856 0.93780 0.90836 0.77411 0.13793 0.00313 0.22235 1.17438 0.81411 0.75505 0.51237 0.92955 0.91521 0.77560 0.08466 0.04992 0.23151 1.17452 0.81404 0.79325 0.23935 0.91988 0.83546 0.74124 0.04037 0.07374 0.14430 1.17422 0.81419 0.72334 0.65963 0.86123 0.94101 0.89066 0.11815 0.23519 0.10781 1.17421 0.81439 0.72688 0.67096 0.92178 0.93216 0.86809 0.22150 0.22487 0.12013 0.50505 0.24601 0.50509 0.24597 0.50068 0.17318 0.51448 0.22105 0.52045 0.23074 0.52044 0.23638 0.51932 0.25181 0.51936 0.25119 0.49024 0.20055 0.50502 0.24856 0.51003 0.26551 0.51472 0.27252 0.51274 0.25464 0.51103 0.24935 0.8755 1.0043 0.3560 1.3790 -94.2712 -116.4184 -121.4403 7.5110 1.0076 0.8868 16.4388 -5.7084 -10.7304 7.5110 1.0076 0.8868 -10.9030 -30.3679 -9.1482 -66.9476 9.7598 4.9193 -15.6899 -11.2564 3.4270 -19.9400 -6908.9999 -1566.1369 -322.8239 -52.5251 12.5159 -76.4881 -179.6418 64.3988 -187.8825 -1577.0185 -1447.1640 -318.3829 -47.7802 38.0181 -43.8480 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 0 257.63029999999986 AuxInfo=1/0/N:19,18,15,16,12,13,4,9,10,7,5,8,6,14,11,17,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s1s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345941 0.000000 3.014654 2.350329 0.000000 6.127155 5.114013 5.131093 0.000000 4.621159 4.256177 3.759370 1.523700 0.000000 4.102005 5.348363 4.261889 2.414674 1.427420 0.000000 6.450762 6.492896 6.129856 1.525045 2.384973 2.352407 0.000000 5.415313 6.594930 5.714743 2.421903 2.360797 1.472819 1.429833 0.000000 4.139116 2.903970 2.501145 2.636067 1.401005 2.469209 3.763856 3.695882 0.000000 2.789928 5.414185 3.757886 3.751692 2.459010 1.412198 3.739415 2.625870 2.867781 0.000000 2.817780 2.985002 1.416746 3.902011 2.439466 2.846790 4.766184 4.298085 1.426229 2.490707 0.000000 7.782391 7.759640 7.526696 2.651223 3.771134 3.686638 1.405429 2.460658 5.125887 5.021885 6.170171 0.000000 6.004171 7.935262 6.847804 3.762101 3.747211 2.627296 2.469015 1.412694 5.032055 3.329623 5.445067 2.860457 0.000000 1.841616 4.394155 2.447602 4.287894 2.779545 2.410053 4.708391 3.838030 2.444113 1.402509 1.426210 6.079960 4.705691 0.000000 8.197127 8.924041 8.415263 3.901846 4.753767 4.268393 2.432726 2.816773 6.152869 5.413236 7.011826 1.418116 2.460661 6.654629 0.000000 7.417491 8.998296 8.120904 4.329326 4.742707 3.859071 2.820427 2.432486 6.112541 4.720652 6.705733 2.462930 1.414158 6.075974 1.417605 0.000000 4.371123 1.267196 1.398079 5.613218 4.468371 5.283534 6.834879 6.668154 3.072355 5.016131 2.536501 8.184764 7.910304 3.787806 9.221995 9.100546 0.000000 4.939046 2.454901 2.463364 7.144967 5.966027 6.674424 8.343878 8.098722 4.581450 6.216203 3.841193 9.704427 9.284921 4.874453 10.712257 10.524358 1.534189 0.000000 6.239045 2.937339 3.695550 7.913374 6.884891 7.730852 9.210232 9.105838 5.496986 7.395827 4.977895 10.523897 10.345659 6.100078 11.612001 11.530305 2.548180 1.544220 0.000000 6.679038 5.116844 5.430840 1.107558 2.191046 3.178851 2.195398 3.186723 3.001182 4.444487 4.322634 3.024493 4.457018 4.860652 4.332513 4.905999 5.750887 7.274421 7.842701 0.000000 6.677468 5.119101 5.428621 1.107549 2.190638 3.178541 2.195346 3.186736 3.000534 4.443907 4.321184 3.023811 4.456824 4.859488 4.331757 4.905491 5.746487 7.254776 8.029336 1.774211 0.000000 4.983568 2.165422 2.725054 2.953855 2.192408 3.472373 4.333351 4.552074 1.091859 3.959306 2.165865 5.595208 5.938116 3.427091 6.765960 6.907448 2.757172 4.280615 4.992519 3.068430 3.069001 0.000000 2.897835 6.442065 4.616652 4.611724 3.464234 2.197378 4.293678 2.965100 3.961115 1.093585 3.472152 5.423693 3.188291 2.169065 5.538204 4.595590 5.944141 7.033171 8.252576 5.323173 5.322895 5.052418 0.000000 8.625337 7.977361 8.053374 2.947176 4.323536 4.532173 2.180820 3.459781 5.573949 5.918749 6.762999 1.096137 3.956564 6.860669 2.185246 3.455137 8.553889 10.086668 10.803200 3.071103 3.070265 5.850865 6.417016 0.000000 5.573820 8.274614 6.898255 4.610499 4.284615 2.951782 3.468188 2.189485 5.418602 3.170508 5.552899 3.956460 1.096020 4.567795 3.453027 2.181981 8.082549 9.360792 10.492339 5.324353 5.324135 6.418016 2.676000 5.052551 0.000000 9.283448 9.904247 9.486628 4.817967 5.792339 5.362534 3.426829 3.912441 7.184412 6.503244 8.088774 2.180929 3.448064 7.750345 1.095721 2.178389 10.256745 11.758002 12.626914 5.146492 5.145624 7.739359 6.589964 2.513769 4.350608 0.000000 8.045062 10.022452 9.023368 5.424046 5.776682 4.784760 3.916099 3.428092 7.123851 5.469946 7.617800 3.450593 2.176976 6.861765 2.177806 1.095757 10.064101 11.455357 12.494694 5.985999 5.985422 7.957094 5.156305 4.353030 2.509739 2.499613 0.000000 2.423929 3.231177 1.025097 5.956141 4.506338 4.748783 6.815739 6.221547 3.378208 3.954673 2.066875 8.221153 7.222859 2.553092 8.998778 8.561818 2.071857 2.534656 3.866566 6.306746 6.304081 3.730463 4.625972 8.829869 7.120305 10.086555 9.392376 0.000000 5.383724 2.867024 3.028799 7.521132 6.383246 7.104453 8.729339 8.508779 5.020790 6.663231 4.334242 10.073250 9.693615 5.345777 11.090382 10.919425 2.140350 1.108582 2.176193 7.749397 7.485784 4.684701 7.469848 10.433826 9.775569 12.126782 11.850514 3.082124 0.000000 4.373029 3.342300 2.539735 7.587801 6.277440 6.771874 8.656448 8.235071 4.958416 6.096907 3.945185 10.047769 9.317507 4.701826 10.950220 10.623395 2.193394 1.107170 2.195150 7.770109 7.807567 4.879264 6.784619 10.530363 9.266296 12.021655 11.493408 2.164924 1.778169 0.000000 6.194918 3.261360 3.825555 7.893916 6.866507 7.665072 9.145986 9.018239 5.534385 7.320626 5.011276 10.448315 10.228758 6.064461 11.507960 11.407762 2.877250 2.199977 1.104441 7.719859 8.144950 5.091096 8.150092 10.744000 10.361812 12.518345 12.356074 3.973200 3.102836 2.535656 0.000000 6.890478 3.963577 4.571136 8.981037 7.924136 8.723160 10.267641 10.122174 6.529965 8.303129 5.921430 11.591517 11.337715 6.963657 12.665941 12.549509 3.503529 2.192452 1.104145 8.936703 9.068554 6.049022 9.109619 11.880405 11.437224 13.688793 13.498870 4.572563 2.482951 2.566110 1.790356 0.000000 6.880661 2.624183 4.073032 7.675922 6.819950 7.828459 9.065079 9.129975 5.450074 7.685333 5.208024 10.319415 10.438294 6.474679 11.492044 11.543094 2.732402 2.180751 1.102760 7.539149 7.683998 4.753712 8.623715 10.491687 10.695075 12.467624 12.550982 4.476328 2.550434 3.102804 1.784655 1.794604 0.000000 0.7248996 0.1630145 0.1340275 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9116 LenP2D= 29229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.59D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1206.71870718439 -1206.70206254913 0.016644635258 -1206.96160745332 -0.259544904190 -1206.96781638087 -0.006208927549 -1207.08884826492 -0.121031884053 -1207.09098430300 -0.002136038084 -1207.09156699259 -0.000582689586 -1207.09165254278 -0.000085550185 -1207.09166155467 -0.000009011894 -1207.09172076311 -0.000059208438 -1207.09172052491 0.000000238198 -1207.09172101883 -0.000000493922 -1207.09172114937 -0.000000130538 -1207.09172117863 -0.000000029258 -1207.09172118006 -0.000000001430 -1207.09172118017 -0.000000000114 -1207.09172118020 -0.000000000028 -1207.09172118021 -0.000000000010 -1207.09172118 18 1.202892825144e+03 -5.669525341873e+03 1.840454230209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44440504e-01 3.95113316e-01 1.40050546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029170891 0.038641735 0.009379854 -0.023533722 -0.068510403 -0.015178644 0.000443223 -0.002854228 0.000970383 0.001400921 -0.005538169 -0.001707613 -0.011327117 0.006470998 0.002695810 -0.008496838 -0.017952936 -0.004709909 0.010467389 0.004482109 0.000564592 0.012228346 -0.011137643 -0.004124650 0.005523474 -0.011133832 -0.003852495 0.003624471 0.008093202 0.002101688 0.016074471 -0.004340639 -0.002182080 -0.006420491 -0.003987397 -0.000729232 -0.007454655 0.008516083 0.003042673 -0.023691100 -0.022777204 -0.005112316 -0.009809653 -0.010097380 -0.002294500 -0.003082959 0.012759090 0.003993335 0.017317464 0.066868150 0.009143538 0.007768623 -0.004188305 -0.014304700 0.007601690 0.000333053 0.009744108 0.000067320 -0.000366313 -0.000150766 0.000101003 -0.000402184 -0.000101782 -0.000197312 0.005701741 0.001767771 0.000217468 0.003114274 0.000902530 -0.001060611 -0.005904104 -0.001665380 0.000357940 0.005918943 0.001725485 -0.004808042 -0.000922196 0.000074511 -0.004170726 0.002448871 0.001018865 -0.001505380 -0.000830708 -0.000746795 -0.005371883 0.003252962 0.004147751 -0.001992540 0.001774605 0.002091073 -0.002331544 0.004755608 0.002789764 0.004404551 0.000935491 -0.000355922 -0.001514673 -0.003123272 0.001063053 0.068510403 0.013026764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1207.10647975097 -1207.10652268321 -0.000042932237 -1207.10651453337 0.000008149840 -1207.10651327623 0.000001257144 -1207.10651507231 -0.000001796082 -1207.10651506685 0.000000005453 -1207.10651512823 -0.000000061376 -1207.10651513316 -0.000000004933 -1207.10651513325 -0.000000000086 -1207.10651513329 -0.000000000038 -1207.10651513 10 1.202025708992e+03 -5.622861393776e+03 1.817578277587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719560 -18.744295 -14.051182 -10.012585 -9.975243 -9.972357 -9.925074 -9.921902 -9.921380 -9.917158 -9.917051 -9.916783 -9.913900 -9.911388 -9.910198 -9.909551 -9.909311 -9.909073 -9.890157 -9.198520 -7.023906 -7.010868 -7.010305 -0.958070 -0.876609 -0.818692 -0.799135 -0.766048 -0.729995 -0.713993 -0.698873 -0.677700 -0.658600 -0.627324 -0.608817 -0.578318 -0.551520 -0.541125 -0.526206 -0.519172 -0.484884 -0.466454 -0.446034 -0.435681 -0.421106 -0.416087 -0.406607 -0.404921 -0.399351 -0.391367 -0.380424 -0.375349 -0.368907 -0.362540 -0.353066 -0.340385 -0.330629 -0.324842 -0.323069 -0.321923 -0.308693 -0.305165 -0.299213 -0.296778 -0.287444 -0.280979 -0.237753 -0.230877 -0.222823 -0.210907 -0.190632 -0.073342 -0.053253 -0.035793 -0.033247 -0.031529 0.007080 0.057398 0.074343 0.085883 0.092475 0.098589 0.104513 0.113422 0.122849 0.125466 0.130018 0.139793 0.143339 0.151722 0.155281 0.160489 0.168919 0.174379 0.185083 0.188641 0.195372 0.197836 0.204546 0.214539 0.216127 0.220290 0.223255 0.247005 0.251027 0.262805 0.263512 0.267162 0.271323 0.277032 0.283838 0.291431 0.292950 0.297502 0.310917 0.317387 0.322808 0.327110 0.333321 0.335949 0.349737 0.355139 0.357951 0.361169 0.364501 0.372094 0.373580 0.378862 0.394002 0.399442 0.401486 0.411920 0.414503 0.417574 0.430146 0.431529 0.434830 0.448623 0.452224 0.460058 0.473880 0.496980 0.501211 0.506945 0.517207 0.520126 0.524896 0.532974 0.558833 0.558894 0.587770 0.600962 0.606884 0.614091 0.628953 0.644113 0.657067 0.670923 0.683916 0.693217 0.715194 0.720194 0.725481 0.759510 0.770889 0.778436 0.805112 0.843955 0.851144 0.874625 0.885684 0.917616 0.922456 0.923433 0.936913 0.949862 0.958432 0.969855 0.994575 1.010372 1.022944 1.033595 1.072348 1.086074 1.094258 1.097373 1.131443 1.139057 1.143589 1.161518 1.184448 1.200690 1.214155 1.218910 1.233796 1.274699 1.306900 1.369376 1.395842 1.437879 1.456313 1.477091 1.716315 5.862885 5.900350 5.920792 8.844925 22.263276 22.415211 22.441266 22.520654 22.571433 22.576080 22.602843 22.615967 22.638229 22.648099 22.667051 22.703223 22.729932 22.744355 22.788441 22.816203 31.492060 41.554014 217.751983 137.016865 29.117249 22.044411 15.958189 15.955427 15.956120 15.953554 15.952559 15.952247 15.956776 15.952799 15.952794 15.955511 15.952716 15.954725 15.955769 15.955656 15.955621 15.957714 21.398253 20.479804 20.496584 20.498005 2.441816 2.088082 1.654694 2.173196 1.832859 1.701651 1.540937 1.568254 1.738109 1.739438 1.686145 1.594035 1.448967 1.527715 1.509142 1.578865 1.548695 1.516808 1.229451 1.435298 1.492390 1.191548 1.231517 1.019489 1.224463 1.474194 1.488916 1.175834 1.492055 1.493313 1.960417 1.274430 1.592023 1.303476 1.129315 1.482883 1.322536 1.224326 1.538275 1.492768 1.687906 2.291060 1.615816 1.419458 1.358901 1.274938 2.373881 1.503227 1.584931 1.436139 1.573985 2.690603 1.773836 1.767229 1.353115 1.684769 1.134147 1.282259 1.171362 1.268266 1.154641 1.119010 1.240141 1.862114 1.690457 1.177947 1.380259 1.353003 1.220215 1.198782 1.103227 1.128406 1.120627 1.243595 1.272917 1.482250 1.908117 1.692028 1.359402 1.375416 1.564209 1.236317 1.402069 1.268866 1.466509 1.518460 1.388886 1.620911 1.305269 1.368984 1.765355 1.324048 1.454210 1.881786 1.584255 1.393945 1.616171 1.844248 1.824369 1.405730 1.907973 1.784816 1.715733 1.521990 2.379711 2.559126 1.469404 2.238879 2.028258 1.584255 2.482749 2.037656 2.292414 2.460314 2.121772 1.582722 2.318124 1.491220 2.668793 2.189846 1.589397 1.738966 1.909808 2.386607 1.765756 2.391901 2.277341 2.453614 2.510322 2.811065 2.109226 2.579248 2.898801 2.740880 2.344476 2.924617 3.072639 2.429187 2.707782 2.735162 2.578493 2.701450 2.405045 2.456147 2.643392 2.830879 2.668873 2.583720 2.956494 2.864434 3.038939 2.936280 2.832613 2.917204 2.985724 2.876372 2.963570 2.860121 2.991078 2.577073 2.620024 2.571334 2.597491 2.883901 2.674531 2.854390 2.824185 2.802919 2.757637 3.487888 3.056648 3.129529 2.776215 2.751633 3.027226 3.160829 3.437157 2.989817 3.080215 5.046011 16.517589 16.579266 16.514056 34.884006 57.410833 57.406294 57.407420 57.412520 57.402204 57.406810 57.408562 57.408467 57.378116 57.411810 57.396082 57.389934 57.394748 57.403116 57.386298 57.382981 80.072508 105.844981 561.984944 1.202025708992D+03 PT5158.600S 2018-02-13T05:31:42.000+01:00 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 Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.017623 -0.215129 -0.484434 -0.705037 0.344305 0.236599 0.297707 0.171649 -0.576228 -0.434770 0.695675 -0.438096 -0.400049 -0.522931 -0.236573 -0.242357 0.223846 -0.525431 -0.674980 0.248936 0.248938 0.326142 0.264465 0.248806 0.243174 0.228874 0.229446 0.309203 0.246424 0.224457 0.212755 0.232620 0.239617 0.00000 -9.97236 -9.92507 -9.92190 -9.92138 -9.91716 -9.91705 -9.91678 -9.91390 -9.91139 -9.91020 -9.90955 -9.90931 -9.90907 -9.89016 -9.19852 -7.02391 -7.01087 -7.01031 -0.95807 -0.87661 -0.81869 -0.79914 -0.76605 -0.72999 -0.71399 -0.69887 -0.67770 -0.65860 -0.62732 -0.60882 -0.57832 -0.55152 -0.54113 -0.52621 -0.51917 -0.48488 -0.46645 -0.44603 -0.43568 -0.42111 -0.41609 -0.40661 -0.40492 -0.39935 -0.39137 -0.38042 -0.37535 -0.36891 -0.36254 -0.35307 -0.34038 -0.33063 -0.32484 -0.32307 -0.32192 -0.30869 -0.30516 -0.29921 -0.29678 -0.28744 -0.28098 -0.23775 -0.23088 -0.22282 -0.21091 -0.19063 -0.07334 -0.05325 -0.03579 -0.03325 -0.03153 0.00708 0.05740 0.07434 0.08588 0.09248 0.09859 0.10451 0.11342 0.12285 0.12547 0.13002 0.13979 0.14334 0.15172 0.15528 0.16049 0.16892 0.17438 0.18508 0.18864 0.19537 0.19784 0.20455 0.21454 0.21613 0.22029 0.22325 0.24701 0.25103 0.26281 0.26351 0.26716 0.27132 0.27703 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0.00036 -0.00291 -0.00749 -0.00371 -0.00057 0.00113 -0.01607 0.01628 -0.00872 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97477 1.00991 1.08614 0.93480 1.79736 1.78744 1.80270 0.22764 0.22861 0.22789 0.85507 0.72691 0.91662 0.86014 0.68461 0.98449 1.13251 0.85920 0.97240 0.86255 1.30402 1.05225 1.02441 0.43162 0.23348 0.38700 1.15915 0.83110 0.82466 0.74528 0.96493 1.00365 1.15202 0.14086 0.15938 0.47744 1.17420 0.81413 0.72006 0.69325 0.85899 0.91093 0.93311 0.18501 0.15906 0.24704 1.17438 0.81370 0.75219 0.44451 0.92947 0.89485 0.76204 -0.15255 -0.15864 0.21188 1.17433 0.81373 0.75222 0.46704 0.90991 0.91737 0.78940 -0.06438 -0.19264 0.21678 1.17439 0.81376 0.75426 0.42615 0.91504 0.90251 0.76422 -0.08123 -0.15034 0.20427 1.17435 0.81373 0.75355 0.45300 0.91052 0.91807 0.78197 -0.06820 -0.12885 0.21744 1.17429 0.81392 0.74354 0.61825 0.93038 0.93346 0.77731 0.11752 0.22665 0.23016 1.17431 0.81400 0.74651 0.54261 0.89890 0.94858 0.78704 0.12919 0.16528 0.22827 1.17434 0.81404 0.76149 0.27887 0.82001 0.93346 0.82909 -0.08563 -0.38221 0.18853 1.17436 0.81403 0.74870 0.56940 0.91650 0.93795 0.76711 0.04240 0.20734 0.24395 1.17436 0.81404 0.74941 0.54945 0.91413 0.93665 0.76782 0.04443 0.19019 0.24529 1.17445 0.81385 0.73335 0.77265 0.90029 0.76665 0.87294 0.18750 -0.05647 0.26893 1.17442 0.81416 0.75579 0.52306 0.93278 0.90992 0.75749 0.12835 -0.00717 0.24601 1.17442 0.81414 0.75508 0.52505 0.92647 0.91720 0.75800 0.08510 0.03359 0.24618 1.17458 0.81410 0.79228 0.26354 0.90488 0.83622 0.72494 0.05729 0.04086 0.15928 1.17426 0.81421 0.72473 0.65457 0.85350 0.90417 0.91965 0.10417 0.17126 0.19456 1.17424 0.81442 0.72572 0.68220 0.89471 0.90598 0.90557 0.18135 0.18367 0.19720 0.50462 0.24438 0.50464 0.24450 0.50285 0.17116 0.51144 0.22340 0.51610 0.24100 0.51619 0.24621 0.51583 0.25753 0.51587 0.25736 0.48796 0.20235 0.50726 0.25058 0.51423 0.27121 0.51014 0.27140 0.51091 0.27227 0.50691 0.23895 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 Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.072969 -0.259437 -0.458458 -0.695779 0.328175 0.216252 0.276970 0.174421 -0.565490 -0.434693 0.668018 -0.421748 -0.385759 -0.434134 -0.234813 -0.235224 0.232028 -0.515071 -0.665043 0.251002 0.250853 0.325992 0.265169 0.242896 0.237601 0.226646 0.226765 0.309689 0.242158 0.214562 0.218463 0.216815 0.254143 0.00000 -5.12934743e-02 4.01742251e-01 1.69318066e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1304 1.0211 0.0430 1.0303 -97.2111 -116.1849 -122.1824 8.8608 -0.2808 0.3534 14.6484 -4.3254 -10.3230 8.8608 -0.2808 0.3534 -37.7016 -56.8324 -2.6480 -70.4962 15.6970 -0.4350 -6.4988 -20.7580 1.9290 -8.6844 -7378.5714 -1784.9044 -182.5124 16.8383 -27.0277 -70.5498 -57.5290 25.1049 -63.9918 -1674.3091 -1504.4151 -341.1731 -14.7014 15.4659 -41.0979 0 -1207.1065151 9.483E-9 2.531E-5 10.8907295,-3.2158658,-7.6748637,6.5877929,-0.2087375,0.2627625 C01 [X(C16H14Cl1N1O1)] -0.0512935 0.4017423 0.0169318 @ 0.000035357 0.000070357 0.000001339 0.000015351 0.000089913 0.000017538 0.000001689 0.000011368 -0.000000142 -0.000012143 0.000003344 0.000008469 0.000015472 0.000009418 -0.000004747 -0.000007517 -0.000013759 0.000004463 0.000007401 -0.000000266 -0.000002897 -0.000005215 0.000002778 -0.000004813 -0.000019383 -0.000008736 -0.000014216 0.000014371 0.000051138 -0.000002262 0.000026166 0.000028658 0.000017850 -0.000010853 0.000001959 0.000003686 -0.000000202 0.000001992 0.000002618 -0.000044347 -0.000126686 -0.000000841 0.000007859 -0.000005403 0.000000759 0.000003812 0.000008936 -0.000001670 -0.000040123 -0.000128612 -0.000036504 0.000033297 0.000007954 -0.000024530 0.000003490 0.000018950 0.000007643 -0.000001058 0.000000332 0.000000921 0.000000316 0.000000621 0.000001403 -0.000004498 -0.000003398 0.000007702 -0.000002255 -0.000008262 -0.000004877 0.000001234 0.000004361 0.000001181 0.000003385 -0.000000160 -0.000003249 -0.000002225 0.000008875 0.000001345 -0.000001085 -0.000000845 -0.000000804 0.000001123 0.000005423 -0.000003255 0.000003874 0.000008383 0.000012458 -0.000019422 -0.000010812 0.000009805 0.000007917 0.000005432 0.000005549 -0.000003704 -0.000026007 -0.000000641 -0.000008086 -0.000007247 0.000000721 257.63029999999986 AuxInfo=1/0/N:19,18,15,16,12,13,4,9,10,7,5,8,6,14,11,17,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s1s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000255628 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.63029999999986 0 1 AuxInfo=1/0/N:19,18,15,16,12,13,4,9,10,7,5,8,6,14,11,17,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s1s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13682.inp" -scrdir="/scratch/" chk=000255628-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 000255628 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000039 0.016921 0.004283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.891805e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.1508644424 226 524 226 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.63029999999986 AuxInfo=1/0/N:19,18,15,16,12,13,4,9,10,7,5,8,6,14,11,17,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s1s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345942 0.000000 3.014655 2.350329 0.000000 6.127155 5.114013 5.131093 0.000000 4.621159 4.256178 3.759370 1.523700 0.000000 4.102005 5.348363 4.261889 2.414673 1.427420 0.000000 6.450762 6.492897 6.129856 1.525044 2.384973 2.352406 0.000000 5.415313 6.594930 5.714743 2.421903 2.360796 1.472819 1.429832 0.000000 4.139116 2.903971 2.501145 2.636067 1.401005 2.469209 3.763856 3.695881 0.000000 2.789928 5.414185 3.757886 3.751691 2.459010 1.412198 3.739415 2.625870 2.867781 0.000000 2.817781 2.985002 1.416746 3.902011 2.439466 2.846790 4.766184 4.298084 1.426229 2.490707 0.000000 7.782391 7.759641 7.526696 2.651223 3.771134 3.686638 1.405430 2.460659 5.125887 5.021885 6.170172 0.000000 6.004170 7.935263 6.847803 3.762101 3.747211 2.627295 2.469015 1.412694 5.032054 3.329622 5.445067 2.860457 0.000000 1.841617 4.394156 2.447602 4.287894 2.779545 2.410053 4.708391 3.838029 2.444114 1.402509 1.426210 6.079960 4.705690 0.000000 8.197127 8.924042 8.415264 3.901846 4.753767 4.268393 2.432726 2.816774 6.152869 5.413236 7.011826 1.418116 2.460662 6.654629 0.000000 7.417492 8.998297 8.120905 4.329326 4.742707 3.859071 2.820427 2.432487 6.112542 4.720653 6.705734 2.462930 1.414159 6.075974 1.417605 0.000000 4.371124 1.267196 1.398079 5.613218 4.468371 5.283534 6.834879 6.668154 3.072355 5.016132 2.536501 8.184765 7.910304 3.787807 9.221996 9.100547 0.000000 4.939047 2.454901 2.463365 7.144968 5.966028 6.674425 8.343878 8.098722 4.581450 6.216204 3.841193 9.704428 9.284921 4.874454 10.712257 10.524359 1.534189 0.000000 6.239045 2.937338 3.695550 7.913374 6.884891 7.730852 9.210232 9.105838 5.496986 7.395828 4.977894 10.523897 10.345659 6.100078 11.612001 11.530305 2.548180 1.544219 0.000000 6.679038 5.116844 5.430839 1.107559 2.191047 3.178851 2.195398 3.186723 3.001182 4.444488 4.322634 3.024494 4.457018 4.860653 4.332514 4.906000 5.750887 7.274421 7.842700 0.000000 6.677469 5.119102 5.428621 1.107550 2.190638 3.178541 2.195347 3.186736 3.000534 4.443908 4.321184 3.023811 4.456824 4.859488 4.331757 4.905492 5.746487 7.254776 8.029336 1.774211 0.000000 4.983569 2.165423 2.725054 2.953855 2.192408 3.472373 4.333351 4.552074 1.091859 3.959307 2.165865 5.595208 5.938116 3.427092 6.765961 6.907449 2.757172 4.280615 4.992518 3.068430 3.069001 0.000000 2.897835 6.442066 4.616653 4.611724 3.464234 2.197378 4.293678 2.965100 3.961115 1.093586 3.472153 5.423694 3.188291 2.169065 5.538204 4.595591 5.944142 7.033171 8.252576 5.323174 5.322896 5.052419 0.000000 8.625337 7.977362 8.053374 2.947176 4.323536 4.532173 2.180820 3.459781 5.573949 5.918749 6.762999 1.096137 3.956565 6.860669 2.185246 3.455137 8.553889 10.086669 10.803200 3.071104 3.070265 5.850865 6.417016 0.000000 5.573820 8.274613 6.898255 4.610498 4.284614 2.951782 3.468187 2.189484 5.418601 3.170507 5.552898 3.956460 1.096019 4.567795 3.453027 2.181981 8.082549 9.360792 10.492338 5.324353 5.324135 6.418016 2.676000 5.052550 0.000000 9.283447 9.904247 9.486628 4.817967 5.792338 5.362534 3.426829 3.912441 7.184411 6.503243 8.088774 2.180928 3.448064 7.750344 1.095721 2.178388 10.256744 11.758002 12.626913 5.146492 5.145624 7.739359 6.589964 2.513769 4.350607 0.000000 8.045061 10.022452 9.023367 5.424046 5.776682 4.784760 3.916099 3.428092 7.123851 5.469945 7.617800 3.450593 2.176976 6.861765 2.177806 1.095757 10.064101 11.455357 12.494694 5.986000 5.985422 7.957094 5.156305 4.353030 2.509738 2.499613 0.000000 2.423930 3.231177 1.025097 5.956141 4.506338 4.748783 6.815739 6.221547 3.378208 3.954673 2.066875 8.221154 7.222859 2.553092 8.998779 8.561818 2.071857 2.534656 3.866565 6.306746 6.304082 3.730463 4.625972 8.829869 7.120305 10.086555 9.392376 0.000000 5.383724 2.867024 3.028799 7.521132 6.383246 7.104452 8.729338 8.508778 5.020790 6.663230 4.334241 10.073249 9.693614 5.345777 11.090382 10.919425 2.140349 1.108583 2.176193 7.749396 7.485783 4.684700 7.469848 10.433826 9.775568 12.126781 11.850513 3.082124 0.000000 4.373030 3.342299 2.539734 7.587801 6.277440 6.771874 8.656448 8.235071 4.958416 6.096907 3.945185 10.047769 9.317507 4.701826 10.950220 10.623396 2.193394 1.107170 2.195150 7.770109 7.807567 4.879264 6.784619 10.530363 9.266296 12.021654 11.493408 2.164924 1.778169 0.000000 6.194919 3.261359 3.825555 7.893916 6.866507 7.665072 9.145986 9.018239 5.534385 7.320626 5.011276 10.448316 10.228758 6.064462 11.507961 11.407763 2.877250 2.199976 1.104440 7.719859 8.144951 5.091096 8.150092 10.744001 10.361812 12.518345 12.356074 3.973199 3.102836 2.535656 0.000000 6.890478 3.963577 4.571136 8.981037 7.924137 8.723160 10.267641 10.122174 6.529965 8.303129 5.921430 11.591518 11.337714 6.963658 12.665942 12.549509 3.503529 2.192452 1.104145 8.936703 9.068554 6.049022 9.109619 11.880405 11.437223 13.688792 13.498869 4.572563 2.482952 2.566110 1.790355 0.000000 6.880661 2.624182 4.073032 7.675922 6.819950 7.828459 9.065079 9.129974 5.450073 7.685333 5.208024 10.319415 10.438293 6.474679 11.492044 11.543094 2.732401 2.180750 1.102760 7.539149 7.683997 4.753712 8.623715 10.491687 10.695074 12.467624 12.550982 4.476327 2.550434 3.102803 1.784655 1.794603 0.000000 C16H14ClNO 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 0 257.63029999999986 AuxInfo=1/0/N:19,18,15,16,12,13,4,9,10,7,5,8,6,14,11,17,1,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s3s9;s7;s8;s1s10s11;s12;s13s15;s2s3;s17;s18;s4;s4;s9;s10;s12;s13;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7248995 0.1630145 0.1340275 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= 10731 NPrTT= 54396 LenC2= 9116 LenP2D= 29229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.59D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 215 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1206.74609571439 -1205.99645127035 0.749644444036 -1206.70914996064 -0.712698690292 -1207.07398244140 -0.364832480757 -1207.08121762402 -0.007235182617 -1207.10470448110 -0.023486857082 -1207.10635257460 -0.001648093505 -1207.10648547757 -0.000132902967 -1207.10652378270 -0.000038305127 -1207.10652998935 -0.000006206656 -1207.10653721459 -0.000007225239 -1207.10653945229 -0.000002237695 -1207.10655453438 -0.000015082090 -1207.10655419000 0.000000344383 -1207.10655476681 -0.000000576815 -1207.10655485672 -0.000000089908 -1207.10655490317 -0.000000046453 -1207.10655490475 -0.000000001581 -1207.10655490487 -0.000000000119 -1207.10655490488 -0.000000000005 -1207.10655490491 -0.000000000035 -1207.10655490 21 1.202025578574e+03 -5.622861131094e+03 1.817578133173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858092. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 8.33D+02 2.39D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.28D+02 2.58D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.09D-01 8.02D-02. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 4.67D-04 1.75D-03. 75 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 8.15D-08 3.00D-05. 17 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.17D-11 2.95D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.49D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.364 4.826 202.638 -3.969 2.201 87.107 580.922 7.368 446.240 -11.595 8.900 135.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2302.800S 2018-02-13T05:41:26.000+01:00 -100.71956 -18.74430 -14.05118 -10.01259 -9.97524 -9.97236 -9.92507 -9.92190 -9.92138 -9.91716 -9.91705 -9.91679 -9.91390 -9.91139 -9.91020 -9.90955 -9.90931 -9.90907 -9.89016 -9.19852 -7.02391 -7.01086 -7.01030 -0.95807 -0.87661 -0.81869 -0.79913 -0.76605 -0.73000 -0.71399 -0.69887 -0.67770 -0.65860 -0.62732 -0.60882 -0.57832 -0.55152 -0.54113 -0.52621 -0.51917 -0.48488 -0.46645 -0.44604 -0.43568 -0.42111 -0.41609 -0.40661 -0.40492 -0.39935 -0.39137 -0.38043 -0.37535 -0.36891 -0.36254 -0.35307 -0.34039 -0.33063 -0.32484 -0.32307 -0.32192 -0.30869 -0.30516 -0.29921 -0.29678 -0.28745 -0.28098 -0.23775 -0.23088 -0.22282 -0.21091 -0.19063 -0.07334 -0.05325 -0.03580 -0.03325 -0.03153 0.00708 0.05740 0.07434 0.08588 0.09247 0.09859 0.10451 0.11342 0.12284 0.12547 0.13002 0.13979 0.14333 0.15171 0.15528 0.16049 0.16892 0.17438 0.18507 0.18862 0.19537 0.19783 0.20454 0.21453 0.21612 0.22029 0.22324 0.24700 0.25101 0.26280 0.26351 0.26717 0.27131 0.27701 0.28382 0.29143 0.29294 0.29750 0.31090 0.31738 0.32280 0.32710 0.33331 0.33596 0.34973 0.35514 0.35793 0.36115 0.36450 0.37208 0.37357 0.37886 0.39400 0.39944 0.40148 0.41192 0.41448 0.41757 0.43013 0.43152 0.43483 0.44861 0.45221 0.46006 0.47385 0.49698 0.50121 0.50695 0.51720 0.52012 0.52490 0.53298 0.55882 0.55889 0.58777 0.60096 0.60688 0.61408 0.62895 0.64412 0.65706 0.67092 0.68391 0.69322 0.71518 0.72020 0.72548 0.75953 0.77089 0.77842 0.80510 0.84396 0.85115 0.87461 0.88568 0.91761 0.92245 0.92343 0.93692 0.94987 0.95843 0.96985 0.99456 1.01036 1.02294 1.03358 1.07234 1.08607 1.09425 1.09736 1.13145 1.13906 1.14355 1.16152 1.18444 1.20069 1.21416 1.21890 1.23383 1.27468 1.30688 1.36935 1.39583 1.43786 1.45631 1.47709 1.71632 5.86285 5.90035 5.92076 8.84492 22.26327 22.41521 22.44126 22.52065 22.57143 22.57608 22.60284 22.61597 22.63823 22.64810 22.66705 22.70322 22.72993 22.74435 22.78844 22.81620 31.49206 41.55401 217.75198 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 Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.072940 -0.259398 -0.458471 -0.695810 0.328208 0.216183 0.277045 0.174319 -0.565362 -0.434611 0.667959 -0.421792 -0.385724 -0.434230 -0.234783 -0.235251 0.231958 -0.515020 -0.665092 0.251008 0.250864 0.325981 0.265164 0.242917 0.237613 0.226632 0.226783 0.309687 0.242144 0.214562 0.218476 0.216825 0.254158 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 Cl O N C C C C C C C C C C C C C C C C -0.072940 -0.259398 -0.148784 -0.193938 0.328208 0.216183 0.277045 0.174319 -0.239381 -0.169448 0.667959 -0.178875 -0.148112 -0.434230 -0.008151 -0.008468 0.231958 -0.058314 0.024367 0.00000 -3.92955093e-02 4.03199264e-01 -1.51756866e-02 3.48363738e+02 4.82617749e+00 2.02637750e+02 -3.96943664e+00 2.20101735e+00 8.71071668e+01 -0.0025 -0.0025 -0.0015 1.3785 2.8783 5.8816 28.6080 49.7378 58.0516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6060 49.7169 58.0468 81.6060 92.0067 119.8971 153.1453 186.8555 206.9790 214.3795 226.2371 262.0438 272.7692 305.9514 317.4393 372.7874 395.1805 431.9834 436.3347 464.5753 508.2053 522.6512 561.8370 577.3773 616.2902 635.5954 667.2788 689.2385 696.5397 722.6417 741.2265 744.6441 762.9922 774.5169 799.2246 825.1156 868.9254 873.7373 901.5520 911.9664 947.4913 951.1920 978.2746 987.1378 1004.2815 1022.0601 1026.7463 1072.7820 1078.3293 1100.3759 1132.4493 1143.0808 1169.3799 1181.1352 1187.6871 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