Gaussian 09 GINC-KIMIK2033 CBGUSER 000282496 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.58600959999984 0 1 AuxInfo=1/0/N:13,17,15,18,9,12,16,11,8,10,14,1,2,3,4,7,6,5/E:(13,14,15)/CRV:2.3,3.3,4.2,6.3,7.3,8.3,9.3,10.3,16.1,17.2/rA:25ClFFFNN2N1C3CC3C3C3CCC3C3C3C2HHHHHHH/rB:;;;;;;s5;s5;s5s6;s6s8;s8;s9;s2s3s4s10;s11;s1s12;s15s16;s7s13;s9;s9;s12;s13;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26647.inp" -scrdir="/scratch/" chk=000282496.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 000282496 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 35 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 11 12 12 13 13 13 15 15 16 17 16 14 14 14 8 9 10 10 11 18 11 12 13 19 20 14 15 16 21 18 22 23 17 24 17 25 1.7242 1.3354 1.3449 1.3435 1.4036 1.4707 1.4245 1.3457 1.4001 1.155 1.4413 1.411 1.5428 1.1189 1.115 1.5004 1.4154 1.3807 1.0867 1.4513 1.1184 1.1182 1.3787 1.0915 1.4238 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 5 5 11 5 5 5 13 13 19 5 5 6 6 6 8 8 8 16 9 9 9 18 18 22 2 2 2 3 3 4 11 11 17 1 1 12 15 15 16 5 5 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 11 11 12 12 13 19 20 19 20 20 6 14 14 8 15 15 16 21 21 18 22 23 22 23 23 3 4 10 4 10 10 17 24 24 12 17 17 16 25 25 125.1053 105.9667 128.7635 106.1129 106.077 132.3877 121.5324 110.5883 108.8089 110.5683 110.2846 110.5651 105.9106 112.2248 124.2122 123.5409 109.6067 130.0864 120.3066 115.7661 121.8457 122.3873 110.6555 110.5576 110.7537 109.9574 109.9113 104.8582 104.2989 104.5536 115.2884 104.039 113.7889 113.6629 118.0095 119.545 122.4454 118.6279 117.4355 123.9366 120.4486 120.6624 118.8889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 7 7 18 18 13 13 19 19 -1 -2 180.2491 estimate D2E/DX2|estimate D2E/DX2 179.7544 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 9 9 10 10 8 8 8 10 10 10 8 8 9 9 11 11 10 10 5 5 12 12 5 5 11 11 5 5 5 19 19 19 20 20 20 5 5 5 6 6 6 6 6 8 8 8 8 21 21 11 11 24 24 1 1 12 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 12 11 12 13 19 20 13 19 20 6 14 6 14 5 14 8 15 6 15 6 15 16 21 16 21 18 22 23 18 22 23 18 22 23 2 3 4 2 3 4 17 24 17 24 1 17 1 17 16 25 16 25 15 25 15 25 176.6322 -3.998 0.9538 -179.6764 -79.1988 42.078 157.9988 95.4699 -143.2533 -27.3325 -1.1551 -179.4915 -176.6204 5.0432 0.8336 179.183 -0.1944 179.9781 -0.5013 179.3458 -179.9551 -0.108 -179.2646 0.3943 0.0249 179.6838 175.8885 53.8183 -61.966 55.4893 -66.5808 177.6348 -61.3072 176.6226 60.8383 -176.2755 -55.8255 63.0303 5.5723 126.0222 -115.122 179.9659 0.003 0.1542 -179.8088 -179.9131 0.0082 0.43 -179.6487 -0.1223 179.9666 179.8394 -0.0717 179.9647 -0.1226 0.0426 179.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 8001 NPrTT= 41439 LenC2= 7013 LenP2D= 23260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00421 0.00762 0.01171 0.01222 0.01715 0.01766 0.01828 0.01955 0.02010 0.02077 0.02130 0.02160 0.02216 0.02547 0.04236 0.04708 0.05313 0.05878 0.05963 0.07783 0.09311 0.10173 0.10543 0.12713 0.15084 0.15990 0.16011 0.16012 0.16259 0.19935 0.22130 0.22451 0.22871 0.23367 0.24559 0.24779 0.24972 0.24999 0.25017 0.25119 0.26309 0.27528 0.28867 0.31594 0.31711 0.31802 0.32061 0.32137 0.34587 0.34641 0.35125 0.35330 0.35380 0.36308 0.38255 0.38349 0.40365 0.40760 0.41315 0.42736 0.43375 0.45772 0.47708 0.49906 0.53396 0.54106 0.56371 1.31293 RFO step: Lambda=-1.11167960D-06. 1 2 3 0.00197573 0.00000408 0.00000000 0.00000374 0.00000015 0.00000015 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 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 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 3.44001 2.61870 2.71413 2.70143 2.65109 2.78138 2.66535 2.53240 2.65987 2.25370 2.71587 2.66759 2.94744 2.08527 2.08052 2.82233 2.67298 2.65437 2.06564 2.78018 2.08993 2.08790 2.65818 2.06584 2.68988 2.06572 2.18916 1.84325 2.24938 1.82313 1.84536 2.29795 2.13984 1.94313 1.89125 1.90869 1.92332 1.92113 1.87477 1.98803 2.12893 2.16623 1.92494 2.26056 2.09769 2.01137 2.15801 2.11380 1.94208 1.92120 1.91157 1.90159 1.90902 1.87718 1.87392 1.87767 1.98018 1.82733 1.94281 1.95345 2.06180 2.10339 2.11800 2.06218 2.05999 2.16102 2.09466 2.10507 2.08346 3.12516 3.15115 3.09914 -0.05179 0.01010 -3.14083 -1.44365 0.67420 2.71276 1.63290 -2.53243 -0.49387 -0.01026 3.13219 -3.09684 0.04561 0.00555 -3.13692 0.00130 -3.14017 -0.00739 3.13409 -3.14071 0.00078 -3.13199 0.00477 -0.00107 3.13570 3.04604 0.93611 -1.12434 0.94701 -1.16292 3.05982 -1.11760 3.05565 0.99520 -3.13198 -1.01600 1.02228 0.01056 2.12654 -2.11837 -3.14137 0.00125 0.00035 -3.14022 -3.14066 0.00029 0.00563 -3.13661 -0.00110 3.14136 3.13946 -0.00127 -3.14143 -0.00069 0.00080 3.14154 -0.00020 0.00007 -0.00008 -0.00001 0.00005 -0.00002 -0.00003 -0.00007 0.00002 0.00042 0.00002 -0.00017 -0.00005 0.00001 0.00004 -0.00013 0.00002 -0.00006 0.00004 -0.00003 0.00004 0.00002 -0.00019 0.00000 0.00005 0.00003 0.00010 -0.00008 -0.00002 -0.00003 0.00002 -0.00004 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 0.00010 -0.00004 -0.00006 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00003 -0.00010 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00005 0.00000 -0.00006 0.00006 -0.00001 -0.00005 0.00002 -0.00033 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00017 0.00088 -0.00023 -0.00014 0.00019 -0.00005 0.00015 -0.00007 0.00023 0.00002 -0.00009 0.00001 0.00015 0.00000 -0.00001 -0.00018 -0.00005 0.00001 -0.00005 0.00015 -0.00003 -0.00005 0.00009 -0.00003 -0.00014 -0.00002 -0.00016 0.00013 0.00008 0.00011 -0.00009 -0.00003 0.00012 0.00005 -0.00006 -0.00005 0.00001 -0.00003 0.00008 -0.00016 -0.00004 0.00020 0.00002 0.00007 -0.00009 -0.00009 0.00015 -0.00007 -0.00005 -0.00001 -0.00002 0.00002 -0.00012 0.00019 -0.00017 -0.00017 -0.00016 0.00004 0.00025 0.00020 0.00003 0.00012 -0.00016 -0.00005 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00003 -0.00401 0.00050 0.00068 -0.00049 -0.00031 0.00038 0.00038 0.00041 0.00160 0.00160 0.00163 0.00024 0.00103 -0.00079 0.00001 0.00013 -0.00069 -0.00045 -0.00006 0.00060 0.00026 0.00044 0.00010 -0.00029 -0.00020 -0.00009 0.00000 0.00004 0.00006 -0.00015 0.00007 0.00009 -0.00012 -0.00001 0.00001 -0.00020 0.00135 0.00120 0.00154 0.00223 0.00208 0.00242 -0.00047 -0.00034 -0.00005 0.00008 0.00006 0.00004 -0.00003 -0.00005 0.00000 0.00002 -0.00013 -0.00011 -0.00002 -0.00003 0.00000 -0.00001 -0.00086 -0.00111 0.00002 0.00002 -0.00023 0.00003 -0.00026 -0.00001 -0.00035 0.00020 0.00018 -0.00027 -0.00036 0.00002 0.00010 0.00016 0.00012 -0.00009 0.00017 -0.00029 0.00013 0.00013 -0.00043 0.00004 0.00035 0.00010 0.00052 -0.00040 -0.00018 -0.00025 0.00024 -0.00009 -0.00015 -0.00016 -0.00005 0.00028 -0.00009 0.00010 -0.00009 0.00048 -0.00006 -0.00042 -0.00005 -0.00001 0.00006 0.00028 -0.00044 0.00016 0.00008 0.00015 0.00004 0.00004 -0.00018 -0.00014 0.00024 0.00032 -0.00020 0.00019 -0.00034 -0.00015 -0.00012 -0.00015 0.00027 0.00031 0.00002 -0.00033 0.00025 0.00001 -0.00026 0.00067 -0.00306 -0.00239 -0.00207 -0.00130 -0.00099 -0.00030 -0.00054 -0.00051 -0.00164 -0.00188 -0.00185 0.00210 0.00029 0.00321 0.00140 -0.00191 -0.00005 0.00099 0.00095 0.00023 0.00027 -0.00005 -0.00001 -0.00041 -0.00023 -0.00005 0.00014 -0.00029 -0.00050 -0.00044 -0.00007 -0.00028 -0.00022 0.00002 -0.00018 -0.00012 -0.00090 -0.00098 -0.00106 -0.00290 -0.00298 -0.00306 0.00014 0.00004 0.00010 0.00000 0.00029 0.00003 0.00011 -0.00015 -0.00012 -0.00015 -0.00002 -0.00005 -0.00021 -0.00018 0.00005 0.00008 -0.00069 -0.00023 -0.00021 -0.00012 -0.00004 -0.00002 -0.00011 -0.00007 -0.00012 0.00022 0.00008 -0.00026 -0.00021 0.00002 0.00008 -0.00001 0.00008 -0.00008 0.00013 -0.00014 0.00009 0.00008 -0.00034 0.00002 0.00021 0.00008 0.00037 -0.00027 -0.00011 -0.00014 0.00014 -0.00011 -0.00003 -0.00011 -0.00011 0.00023 -0.00008 0.00007 -0.00001 0.00032 -0.00010 -0.00022 -0.00004 0.00006 -0.00002 0.00020 -0.00029 0.00009 0.00003 0.00013 0.00002 0.00006 -0.00030 0.00005 0.00007 0.00015 -0.00036 0.00023 -0.00009 0.00005 -0.00008 -0.00003 0.00011 0.00026 0.00003 -0.00029 0.00023 0.00000 -0.00023 0.00064 -0.00707 -0.00189 -0.00139 -0.00179 -0.00129 0.00008 -0.00016 -0.00011 -0.00004 -0.00028 -0.00023 0.00234 0.00132 0.00242 0.00140 -0.00178 -0.00074 0.00054 0.00089 0.00083 0.00052 0.00039 0.00008 -0.00071 -0.00043 -0.00014 0.00014 -0.00026 -0.00044 -0.00059 0.00000 -0.00018 -0.00034 0.00002 -0.00017 -0.00032 0.00045 0.00022 0.00048 -0.00068 -0.00091 -0.00064 -0.00032 -0.00029 0.00005 0.00008 0.00035 0.00007 0.00008 -0.00020 -0.00011 -0.00013 -0.00015 -0.00016 -0.00022 -0.00021 0.00006 0.00007 3.43932 2.61847 2.71392 2.70131 2.65105 2.78136 2.66524 2.53233 2.65975 2.25391 2.71595 2.66733 2.94723 2.08529 2.08060 2.82232 2.67306 2.65429 2.06576 2.78004 2.09003 2.08798 2.65784 2.06585 2.69009 2.06579 2.18952 1.84299 2.24928 1.82299 1.84551 2.29784 2.13981 1.94302 1.89115 1.90893 1.92324 1.92121 1.87476 1.98835 2.12882 2.16601 1.92490 2.26062 2.09767 2.01156 2.15772 2.11390 1.94211 1.92133 1.91160 1.90165 1.90872 1.87723 1.87399 1.87782 1.97982 1.82756 1.94273 1.95350 2.06171 2.10336 2.11811 2.06244 2.06002 2.16073 2.09489 2.10507 2.08323 3.12579 3.14408 3.09725 -0.05319 0.00831 3.14106 -1.44358 0.67404 2.71265 1.63286 -2.53272 -0.49410 -0.00792 3.13351 -3.09442 0.04701 0.00377 -3.13766 0.00184 -3.13929 -0.00656 3.13462 -3.14032 0.00086 -3.13270 0.00434 -0.00120 3.13583 3.04578 0.93567 -1.12493 0.94701 -1.16311 3.05948 -1.11759 3.05548 0.99488 -3.13153 -1.01578 1.02276 0.00988 2.12564 -2.11901 3.14149 0.00095 0.00040 -3.14014 -3.14032 0.00035 0.00571 -3.13681 -0.00121 3.14123 3.13931 -0.00143 3.14153 -0.00090 0.00086 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000423 0.000065 0.008505 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.827357e-06 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 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 11 12 12 13 13 13 15 15 16 17 16 14 14 14 8 9 10 10 11 18 11 12 13 19 20 14 15 16 21 18 22 23 17 24 17 25 1.8204 1.3858 1.4363 1.4295 1.4029 1.4718 1.4104 1.3401 1.4075 1.1926 1.4372 1.4116 1.5597 1.1035 1.101 1.4935 1.4145 1.4046 1.0931 1.4712 1.1059 1.1049 1.4066 1.0932 1.4234 1.0931 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-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 8 8 9 10 5 5 11 5 5 5 13 13 19 5 5 6 6 6 8 8 8 16 9 9 9 18 18 22 2 2 2 3 3 4 11 11 17 1 1 12 15 15 16 5 5 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 11 11 12 12 13 19 20 19 20 20 6 14 14 8 15 15 16 21 21 18 22 23 22 23 23 3 4 10 4 10 10 17 24 24 12 17 17 16 25 25 125.4295 105.6107 128.88 104.4577 105.7315 131.6628 122.6036 111.3334 108.3607 109.36 110.1983 110.0728 107.4166 113.9057 121.9787 124.1156 110.2909 129.5203 120.1888 115.2427 123.6446 121.1121 111.2728 110.0767 109.5251 108.9532 109.3787 107.5542 107.3676 107.5825 113.4558 104.6983 111.3148 111.9244 118.1323 120.5151 121.3526 118.1541 118.0286 123.8174 120.0152 120.6114 119.3734 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A44 7 18 13 19 -1 179.0582 -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 9 9 10 10 8 8 8 10 10 10 8 8 9 9 11 11 10 10 5 5 12 12 5 5 11 11 5 5 5 19 19 19 20 20 20 5 5 5 6 6 6 6 6 8 8 8 8 21 21 11 11 24 24 1 1 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 12 11 12 13 19 20 13 19 20 6 14 6 14 5 14 8 15 6 15 6 15 16 21 16 21 18 22 23 18 22 23 18 22 23 2 3 4 2 3 4 17 24 17 24 1 17 1 17 16 25 16 25 15 25 15 177.5674 -2.9676 0.5786 180.0436 -82.7153 38.6287 155.4296 93.5583 -145.0978 -28.2968 -0.5879 179.4611 -177.4358 2.6132 0.3179 -179.7323 0.0746 -179.9186 -0.4236 179.5703 -179.9492 0.0448 -179.4499 0.2734 -0.0612 179.6621 174.5253 53.6353 -64.4197 54.2595 -66.6305 175.3145 -64.034 175.076 57.021 -179.4492 -58.2123 58.5724 0.6049 121.8418 -121.3735 180.0125 0.0715 0.0199 -179.9211 -179.9468 0.0164 0.3223 -179.7145 -0.0628 179.9866 179.8776 -0.0729 180.0093 -0.0396 0.0461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.58600959999984 AuxInfo=1/0/N:13,17,15,18,9,12,16,11,8,10,14,1,2,3,4,7,6,5/E:(13,14,15)/CRV:2.3,3.3,4.2,6.3,7.3,8.3,9.3,10.3,16.1,17.2/rA:25ClFFFNN2N1C3CC3C3C3CCC3C3C3C2HHHHHHH/rB:;;;;;;s5;s5;s5s6;s6s8;s8;s9;s2s3s4s10;s11;s1s12;s15s16;s7s13;s9;s9;s12;s13;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.522389 0.000000 8.183032 2.116406 0.000000 8.192015 2.118949 2.119022 0.000000 5.243708 3.732481 3.059514 3.107350 0.000000 5.869951 2.817912 3.487072 3.419016 2.300046 0.000000 7.668735 7.267275 5.316973 6.086819 4.840884 7.006340 0.000000 3.962947 4.633053 4.302177 4.315936 1.403595 2.322073 5.641587 0.000000 5.786748 4.507384 3.202618 3.369696 1.470681 3.723694 3.468043 2.550919 0.000000 6.202085 2.397114 2.384866 2.382020 1.424521 1.345670 5.864401 2.258174 2.610664 0.000000 4.488189 4.182235 4.478226 4.434372 2.273296 1.400125 6.911579 1.441299 3.702292 2.194761 0.000000 2.675908 6.040436 5.553110 5.579714 2.575134 3.657331 5.715225 1.411015 3.205580 3.655227 2.489071 0.000000 6.044484 5.180344 3.489508 4.425704 2.477720 4.494151 2.606198 3.276835 1.542848 3.473529 4.408691 3.692987 0.000000 7.670666 1.335415 1.344880 1.343483 2.585291 2.508582 6.019939 3.708599 3.192022 1.500352 3.647915 5.070015 3.959050 0.000000 3.987528 5.352288 5.838229 5.774714 3.616843 2.552670 8.046772 2.477852 4.977860 3.585183 1.415436 2.893567 5.581773 4.992637 0.000000 1.724236 6.822780 6.624685 6.620899 3.734301 4.146051 7.013103 2.364524 4.558259 4.542004 2.765008 1.380683 4.982015 6.030989 2.432571 0.000000 2.694875 6.559150 6.768657 6.727285 4.162856 3.744990 8.076257 2.790343 5.305102 4.541313 2.395220 2.475546 5.802318 6.024660 1.378681 1.423779 0.000000 6.875129 6.293446 4.410340 5.254489 3.752858 5.882068 1.154951 4.560611 2.462963 4.775887 5.790590 4.749086 1.451257 5.043156 6.941403 6.058968 7.040166 0.000000 5.343180 5.431134 4.272814 4.093218 2.115655 4.368362 3.506212 2.756308 1.118921 3.414318 4.078096 2.979944 2.197576 4.124140 5.199722 4.340062 5.288976 2.701363 0.000000 6.827742 4.175385 2.776609 2.675357 2.135054 4.085065 3.572758 3.429003 1.115037 2.801726 4.379547 4.230353 2.198248 2.849907 5.734467 5.559817 6.209716 2.749149 1.783070 0.000000 2.851807 6.625559 5.839217 5.895318 2.932808 4.510433 5.005518 2.188568 3.038913 4.238357 3.482337 1.086661 3.388429 5.518095 3.980157 2.166655 3.465486 4.166742 2.538180 4.085997 0.000000 5.208742 5.738712 4.256144 5.219925 2.702926 4.547225 3.165905 3.005737 2.200713 3.799895 4.165019 3.110646 1.118433 4.594555 5.136323 4.276223 5.166163 2.113069 2.592899 3.128170 2.793333 0.000000 6.753326 4.635430 2.808193 4.231189 2.769262 4.355699 3.166019 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3.311177 4.237676 2.503864 4.522174 2.663704 3.336641 1.559718 3.473833 4.451443 3.758732 0.000000 7.738893 1.385756 1.436256 1.429536 2.539917 2.504297 6.007747 3.674879 3.128107 1.493514 3.626818 5.028393 3.867557 0.000000 4.107935 5.337666 5.806376 5.813700 3.607641 2.552605 8.131892 2.471978 4.973922 3.561966 1.414480 2.909260 5.635877 4.975028 0.000000 1.820375 6.834013 6.582947 6.600567 3.746742 4.175731 7.108073 2.378411 4.574403 4.540259 2.785666 1.404629 5.072853 6.016686 2.451115 0.000000 2.788392 6.572879 6.743160 6.755648 4.173435 3.775263 8.173181 2.800412 5.318449 4.541619 2.419857 2.494918 5.884177 6.024067 1.406647 1.423423 0.000000 6.999977 6.312615 4.295019 5.065220 3.796375 5.930980 1.192605 4.622006 2.502444 4.805423 5.842529 4.803981 1.471208 4.991770 7.001212 6.139734 7.117999 0.000000 5.381506 5.414992 4.229484 3.934076 2.099331 4.360222 3.549118 2.732057 1.103479 3.391797 4.051069 2.936817 2.199747 4.067057 5.172266 4.322045 5.270401 2.723320 0.000000 6.881532 4.147279 2.784867 2.450923 2.110168 4.056119 3.650872 3.401214 1.100965 2.772386 4.339456 4.194110 2.196264 2.777847 5.693848 5.544303 6.189218 2.795535 1.776814 0.000000 2.906459 6.642026 5.787347 5.809035 2.953046 4.547139 5.081354 2.212995 3.057707 4.244334 3.505777 1.093089 3.477415 5.492639 4.001990 2.180490 3.480593 4.236449 2.517385 4.080672 0.000000 5.402195 5.708538 4.036651 5.050054 2.719287 4.574920 3.202755 3.079855 2.200026 3.785955 4.220012 3.212743 1.105944 4.490639 5.211786 4.403470 5.276562 2.108198 2.584989 3.107773 2.919784 0.000000 6.953425 4.602379 2.553186 4.014019 2.793667 4.395477 3.207873 3.766779 2.192115 3.333108 4.603194 4.451477 1.104870 3.433422 5.839106 5.682211 6.290630 2.112795 3.105247 2.510573 4.369668 1.783518 0.000000 4.973272 5.460703 6.275181 6.277256 4.446463 2.868872 9.095955 3.466732 5.876184 4.101113 2.183149 4.002439 6.536899 5.372616 1.093193 3.451740 2.184927 7.943594 6.156906 6.505003 5.095178 6.151942 6.617763 0.000000 2.890050 7.505047 7.783649 7.795301 5.265858 4.707664 9.167472 3.892784 6.400526 5.579745 3.421424 3.465201 6.923699 7.047725 2.177054 2.178872 1.093129 8.133063 6.309551 7.278362 4.355470 6.254337 7.328582 2.532084 0.000000 0.4827784 0.2397628 0.1684293 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= 191 192 192 192 192 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 41439 LenC2= 7000 LenP2D= 23194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.54D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 192 192 192 192 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1345.77303499003 -1345.69247989114 0.080555098891 -1345.97766584039 -0.285185949242 -1345.98457117754 -0.006905337152 -1346.05418064317 -0.069609465636 -1346.05749428422 -0.003313641048 -1346.05809040105 -0.000596116830 -1346.05815552821 -0.000065127153 -1346.05816733576 -0.000011807558 -1346.05815029475 0.000017041010 -1346.05815022645 0.000000068301 -1346.05815045696 -0.000000230508 -1346.05815061498 -0.000000158014 -1346.05815063503 -0.000000020051 -1346.05815063643 -0.000000001409 -1346.05815063650 -0.000000000066 -1346.05815063653 -0.000000000034 -1346.05815063651 0.000000000026 -1346.05815064 18 1.341726607311e+03 -5.949147153682e+03 1.871678800044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16558848e+00 1.75287492e-01 -7.39577651e-02 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 17 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.030373064 0.033345458 0.003504228 -0.014005051 -0.060346051 -0.020396056 0.037395591 0.049031449 -0.047514734 0.016772241 0.011492948 0.073524442 0.004056143 -0.006722422 0.000494623 0.008070489 -0.005473882 -0.000936372 0.047499751 0.069104627 0.018629204 -0.001013266 -0.007317262 -0.001194361 0.000178868 -0.001187046 0.012657655 -0.019378340 0.002626558 -0.001464168 0.008564295 0.006637500 0.002798376 0.023546359 -0.001513924 0.002673562 -0.006575410 -0.007465554 -0.015729232 -0.038781852 0.004681676 -0.003666490 0.015157530 -0.016631457 -0.001853005 0.004655120 -0.024989346 -0.005004306 -0.011412299 0.009734725 0.000795275 -0.040659539 -0.057864646 -0.019348585 0.002631576 -0.005112732 -0.006424911 -0.006935869 0.000167709 -0.004693312 -0.001020996 0.005323905 0.001184212 0.005359101 -0.000195675 0.005335328 -0.001243061 0.003201264 0.007092534 -0.001287995 -0.000864510 -0.000370048 -0.001200323 0.000336688 -0.000093861 0.073524442 0.021901234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1346.08443472096 -1346.08450665735 -0.000071936388 -1346.08450749449 -0.000000837144 -1346.08450766581 -0.000000171317 -1346.08450808798 -0.000000422171 -1346.08450810940 -0.000000021420 -1346.08450810993 -0.000000000530 -1346.08450811026 -0.000000000333 -1346.08450811029 -0.000000000024 -1346.08450811 9 1.340772888683e+03 -5.921440300202e+03 1.858459512721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725870 -24.334373 -24.328291 -24.328002 -14.110730 -14.041490 -14.037826 -10.186697 -10.022465 -9.999893 -9.999231 -9.991749 -9.979130 -9.972616 -9.971180 -9.957802 -9.948327 -9.946815 -9.204852 -7.030740 -7.016854 -7.016418 -1.216394 -1.143545 -1.132330 -0.991577 -0.875686 -0.859455 -0.837313 -0.789665 -0.766774 -0.740964 -0.718947 -0.675662 -0.663840 -0.612074 -0.590307 -0.572820 -0.543528 -0.542465 -0.533426 -0.512454 -0.495105 -0.491169 -0.467448 -0.451534 -0.444772 -0.435676 -0.430420 -0.416367 -0.413617 -0.409293 -0.391396 -0.386089 -0.383128 -0.375103 -0.372770 -0.369059 -0.363761 -0.361875 -0.325637 -0.320200 -0.312363 -0.308084 -0.301668 -0.291213 -0.265094 -0.249396 -0.240037 -0.110706 -0.065246 -0.049370 -0.039733 -0.038615 -0.031729 -0.008204 0.022741 0.038652 0.053584 0.061170 0.071465 0.075533 0.086457 0.091002 0.102593 0.110764 0.124548 0.134121 0.140833 0.151359 0.154093 0.168170 0.177415 0.190583 0.205528 0.209091 0.219474 0.230572 0.245048 0.250696 0.267365 0.276567 0.278219 0.288822 0.300580 0.304561 0.309280 0.316887 0.322250 0.329417 0.335449 0.344145 0.348912 0.354847 0.361435 0.368152 0.373456 0.384867 0.388670 0.401140 0.415236 0.427487 0.429124 0.440167 0.455061 0.471320 0.492046 0.499718 0.512297 0.530096 0.548412 0.574486 0.586957 0.594964 0.601138 0.619802 0.621099 0.644864 0.657785 0.665611 0.701321 0.703720 0.726968 0.748190 0.761553 0.765463 0.773005 0.820529 0.855311 0.861845 0.876043 0.878797 0.904192 0.913901 0.923638 0.939161 0.946602 0.980229 0.991051 0.997253 1.032248 1.042948 1.072484 1.086414 1.100788 1.107258 1.134484 1.164151 1.184692 1.207643 1.264352 1.267941 1.285800 1.344116 1.395491 1.445106 1.502994 1.748454 1.881298 2.184375 5.852697 5.887673 5.888691 8.801046 22.215277 22.354617 22.409644 22.458557 22.496134 22.527096 22.549061 22.607599 22.617222 22.652292 22.735946 31.458420 31.470477 31.525130 52.870987 52.927335 53.039788 217.705473 137.016864 37.165915 37.167032 37.166955 22.044806 22.046363 22.047905 15.964867 15.953495 15.958175 15.956724 15.952885 15.956732 15.949627 15.952541 15.953949 15.954680 15.955269 21.398155 20.478978 20.497646 20.497753 3.298508 3.854392 3.884696 1.807643 1.970662 2.221719 1.895371 2.291240 1.622811 2.057603 1.821025 2.047540 1.950802 2.059252 1.894370 1.632731 2.654194 2.578059 1.661634 1.555730 1.648008 1.561966 1.180887 1.357637 1.587616 1.318660 1.743122 2.835334 3.055247 1.439964 2.173175 3.072243 2.863505 2.389504 2.081322 3.386786 1.537327 1.535554 1.695265 1.758142 1.446940 1.493119 1.856340 2.405760 1.961471 1.482606 1.721641 1.967781 1.661104 1.879938 2.590870 1.929675 1.736461 3.224839 4.122436 1.670896 1.519099 2.797597 1.818868 1.760164 1.603140 1.417680 1.565448 1.708380 1.590193 1.378532 1.774768 1.909297 1.784618 1.277756 1.249724 1.634234 1.924394 1.518708 1.504089 2.052075 1.379917 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-0.00661 0.05475 -0.89102 -0.90781 2.87915 0.05109 1.55927 -0.90098 0.08026 0.67489 0.06291 2.96343 -0.36157 -0.09792 0.00912 -0.03750 -0.07908 0.00082 -0.06967 -0.08134 -0.24297 -0.07808 -0.00735 0.00304 -0.10462 0.04496 -0.02428 -0.12704 0.00010 0.05139 0.03642 0.06187 0.02863 -0.04673 -0.03438 0.00044 -0.00474 0.00406 -0.04953 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97476 1.01007 1.09044 0.92935 1.79361 1.79142 1.80238 0.22792 0.22813 0.22779 0.80809 0.77976 0.91371 0.78081 0.74049 0.97234 1.13104 0.86118 1.03554 0.90636 1.41908 1.09763 1.39268 0.47898 0.30406 0.48003 1.13104 0.86124 1.02984 0.91848 1.30019 1.32605 1.27750 0.43185 0.46170 0.43059 1.13104 0.86123 1.03099 0.91741 1.35873 1.39784 1.14659 0.46063 0.50157 0.35342 1.15918 0.83099 0.82368 0.73518 0.97749 0.97441 1.13410 0.08422 0.08997 0.40250 1.15986 0.83017 0.89407 0.78866 0.89544 1.12586 0.87132 -0.08083 0.26606 0.27206 1.16047 0.82959 0.95685 0.75373 0.89320 0.98278 0.82435 0.19857 0.17705 0.22014 1.17431 0.81391 0.76157 0.30696 0.81499 0.95215 0.83819 -0.07372 -0.11617 0.19115 1.17430 0.81424 0.73355 0.67745 0.90749 0.83213 0.90211 0.18641 0.09867 0.10034 1.17425 0.81423 0.77291 0.25939 0.89750 0.81422 0.88809 -0.09682 0.12605 0.21987 1.17431 0.81394 0.76171 0.38960 0.91583 0.85579 0.83881 -0.09078 0.12292 0.21576 1.17428 0.81407 0.74283 0.54489 0.89218 0.93437 0.82110 -0.00456 0.17935 0.23534 1.17423 0.81424 0.72832 0.64406 0.92798 0.86735 0.90246 0.16108 0.09728 0.10376 1.17484 0.81373 0.80646 0.39422 0.87300 0.72336 0.69748 0.10432 0.07263 0.06798 1.17438 0.81406 0.75479 0.56422 0.90743 0.94445 0.76032 0.03582 0.13126 0.21853 1.17451 0.81395 0.75009 0.66320 0.85907 0.83876 0.82838 -0.03912 -0.02314 0.23557 1.17437 0.81411 0.75282 0.52858 0.95179 0.87951 0.78600 0.17035 -0.06679 0.21920 1.17464 0.81385 0.78692 0.32194 0.82759 0.88789 0.79308 0.18477 0.14169 0.20755 0.51104 0.23262 0.50946 0.20875 0.50895 0.21798 0.50370 0.22614 0.50109 0.21078 0.51001 0.22268 0.50992 0.22567 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 Cl F F F N N N C C C C C C C C C C C H H H H H H H -0.038902 -0.106576 -0.168487 -0.159440 -0.211718 -0.022675 0.003256 0.336665 -0.426698 0.130295 0.002107 -0.333841 -0.420767 0.271976 -0.305261 -0.101283 -0.209938 -0.139923 0.256335 0.281786 0.273072 0.270162 0.288134 0.267310 0.264410 0.00000 -1.15703184e+00 -5.41736287e-02 -9.73239026e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9409 -0.1377 -0.2474 2.9545 -119.2946 -131.9363 -108.8440 -2.3229 0.8805 -0.2120 0.7304 -11.9113 11.1810 -2.3229 0.8805 -0.2120 45.1278 -121.6392 -5.2680 -40.1916 -91.5188 -14.2732 41.8407 -13.2692 -2.4689 -5.7512 -4602.6864 -3024.4651 -265.1341 195.5851 46.4688 -76.3624 -15.7188 -2.0234 -6.3534 -1417.7254 -821.6379 -464.1198 10.2634 -0.5806 78.6451 0 -1346.0845081 9.246E-9 1.214E-4 0.5430187,-8.8557873,8.3127686,-1.726992,0.6546554,-0.1575911 C01 [X(C11H7Cl1F3N3)] -1.1570318 -0.0541736 -0.0973239 @ 0.000129321 -0.000151477 -0.000027512 -0.000048984 -0.000072783 -0.000032893 -0.000057140 -0.000052821 0.000032957 -0.000015276 -0.000016858 -0.000006969 0.000094509 0.000136330 -0.000000351 0.000116350 -0.000016909 -0.000012803 0.000100710 0.000443154 0.000041251 -0.000159553 0.000058008 0.000034169 0.000077833 -0.000026058 -0.000063318 -0.000071868 -0.000062556 0.000005378 -0.000003739 0.000004271 -0.000060335 0.000024512 -0.000233618 -0.000009792 -0.000211064 0.000072114 -0.000016045 -0.000004416 0.000203791 0.000050148 -0.000166056 0.000125821 0.000002804 -0.000120312 0.000289176 0.000053553 0.000224038 -0.000199777 -0.000014076 0.000048231 -0.000586885 0.000005125 -0.000018159 0.000003619 -0.000003346 0.000038846 -0.000003845 0.000014287 0.000033225 0.000034693 0.000014072 -0.000037310 -0.000000350 -0.000009650 0.000071607 0.000020815 0.000005923 -0.000011542 0.000010124 0.000002314 -0.000033767 0.000022021 -0.000004893 266.58600959999984 AuxInfo=1/0/N:13,17,15,18,9,12,16,11,8,10,14,1,2,3,4,7,6,5/E:(13,14,15)/CRV:2.3,3.3,4.2,6.3,7.3,8.3,9.3,10.3,16.1,17.2/rA:25ClFFFNN2N1C3CC3C3C3CCC3C3C3C2HHHHHHH/rB:;;;;;;s5;s5;s5s6;s6s8;s8;s9;s2s3s4s10;s11;s1s12;s15s16;s7s13;s9;s9;s12;s13;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282496 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H7ClF3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.58600959999984 0 1 AuxInfo=1/0/N:13,17,15,18,9,12,16,11,8,10,14,1,2,3,4,7,6,5/E:(13,14,15)/CRV:2.3,3.3,4.2,6.3,7.3,8.3,9.3,10.3,16.1,17.2/rA:25ClFFFNN2N1C3CC3C3C3CCC3C3C3C2HHHHHHH/rB:;;;;;;s5;s5;s5s6;s6s8;s8;s9;s2s3s4s10;s11;s1s12;s15s16;s7s13;s9;s9;s12;s13;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27221.inp" -scrdir="/scratch/" chk=000282496-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 000282496 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 35 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000571 0.000120 0.025383 0.006937 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.108671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.1233940960 202 472 202 69 69 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 25 25 25 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 0 266.58600959999984 AuxInfo=1/0/N:13,17,15,18,9,12,16,11,8,10,14,1,2,3,4,7,6,5/E:(13,14,15)/CRV:2.3,3.3,4.2,6.3,7.3,8.3,9.3,10.3,16.1,17.2/rA:25ClFFFNN2N1C3CC3C3C3CCC3C3C3C2HHHHHHH/rB:;;;;;;s5;s5;s5s6;s6s8;s8;s9;s2s3s4s10;s11;s1s12;s15s16;s7s13;s9;s9;s12;s13;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.625352 0.000000 8.210830 2.274064 0.000000 8.231385 2.271722 2.268988 0.000000 5.336876 3.726240 3.027684 3.038415 0.000000 5.995307 2.801415 3.499273 3.499114 2.305878 0.000000 7.791671 7.324117 5.259439 5.911655 4.911846 7.087037 0.000000 4.064028 4.627952 4.260771 4.277600 1.402895 2.334452 5.724947 0.000000 5.868840 4.496628 3.149580 3.201226 1.471843 3.727941 3.532662 2.555076 0.000000 6.288953 2.408011 2.419266 2.422504 1.410445 1.340091 5.927702 2.241073 2.600345 0.000000 4.605566 4.170863 4.452892 4.461133 2.264266 1.407540 6.990124 1.437177 3.696923 2.172294 0.000000 2.774836 6.034821 5.487788 5.507957 2.567819 3.675743 5.784403 1.411628 3.198304 3.636679 2.498891 0.000000 6.198915 5.162962 3.311176 4.237676 2.503865 4.522174 2.663704 3.336641 1.559718 3.473833 4.451443 3.758732 0.000000 7.738893 1.385756 1.436256 1.429536 2.539918 2.504298 6.007747 3.674879 3.128107 1.493514 3.626818 5.028393 3.867557 0.000000 4.107935 5.337666 5.806377 5.813701 3.607641 2.552605 8.131892 2.471979 4.973922 3.561966 1.414480 2.909260 5.635877 4.975029 0.000000 1.820375 6.834013 6.582946 6.600567 3.746742 4.175730 7.108073 2.378411 4.574403 4.540258 2.785665 1.404630 5.072853 6.016686 2.451114 0.000000 2.788393 6.572879 6.743159 6.755647 4.173434 3.775262 8.173181 2.800412 5.318449 4.541619 2.419856 2.494918 5.884177 6.024067 1.406646 1.423422 0.000000 6.999978 6.312615 4.295019 5.065220 3.796376 5.930981 1.192605 4.622006 2.502444 4.805423 5.842529 4.803981 1.471208 4.991770 7.001213 6.139734 7.117999 0.000000 5.381507 5.414991 4.229483 3.934076 2.099330 4.360222 3.549118 2.732057 1.103478 3.391796 4.051068 2.936817 2.199747 4.067057 5.172267 4.322045 5.270401 2.723321 0.000000 6.881532 4.147279 2.784866 2.450924 2.110168 4.056119 3.650872 3.401213 1.100965 2.772386 4.339456 4.194110 2.196263 2.777847 5.693848 5.544303 6.189218 2.795536 1.776813 0.000000 2.906459 6.642027 5.787348 5.809036 2.953046 4.547139 5.081354 2.212995 3.057707 4.244335 3.505777 1.093089 3.477416 5.492640 4.001991 2.180490 3.480593 4.236449 2.517386 4.080672 0.000000 5.402194 5.708539 4.036651 5.050054 2.719288 4.574920 3.202755 3.079855 2.200026 3.785955 4.220012 3.212742 1.105945 4.490640 5.211787 4.403470 5.276562 2.108198 2.584989 3.107773 2.919784 0.000000 6.953425 4.602380 2.553186 4.014019 2.793667 4.395478 3.207873 3.766779 2.192115 3.333108 4.603194 4.451476 1.104869 3.433423 5.839106 5.682210 6.290630 2.112795 3.105246 2.510573 4.369668 1.783518 0.000000 4.973272 5.460703 6.275181 6.277256 4.446462 2.868872 9.095955 3.466733 5.876184 4.101112 2.183149 4.002438 6.536899 5.372616 1.093192 3.451739 2.184926 7.943594 6.156906 6.505002 5.095178 6.151942 6.617763 0.000000 2.890050 7.505047 7.783649 7.795301 5.265857 4.707664 9.167472 3.892784 6.400525 5.579745 3.421424 3.465201 6.923699 7.047725 2.177054 2.178871 1.093129 8.133063 6.309551 7.278361 4.355469 6.254337 7.328582 2.532084 0.000000 C11H7ClF3N3 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 0 266.58600959999984 AuxInfo=1/0/N:13,17,15,18,9,12,16,11,8,10,14,1,2,3,4,7,6,5/E:(13,14,15)/CRV:2.3,3.3,4.2,6.3,7.3,8.3,9.3,10.3,16.1,17.2/rA:25ClFFFNN2N1C3CC3C3C3CCC3C3C3C2HHHHHHH/rB:;;;;;;s5;s5;s5s6;s6s8;s8;s9;s2s3s4s10;s11;s1s12;s15s16;s7s13;s9;s9;s12;s13;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4827784 0.2397628 0.1684293 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= 8001 NPrTT= 41439 LenC2= 7000 LenP2D= 23194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.54D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1345.80002024681 -1345.67598517295 0.124035073863 -1346.00929836989 -0.333313196942 -1346.01284374064 -0.003545370749 -1346.07776769222 -0.064923951580 -1346.08307686759 -0.005309175364 -1346.08443346380 -0.001356596212 -1346.08449237703 -0.000058913235 -1346.08450304937 -0.000010672342 -1346.08450504584 -0.000001996468 -1346.08452566690 -0.000020621063 -1346.08452583731 -0.000000170404 -1346.08452575782 0.000000079491 -1346.08452594998 -0.000000192161 -1346.08452595605 -0.000000006066 -1346.08452595629 -0.000000000240 -1346.08452595639 -0.000000000102 -1346.08452595638 0.000000000010 -1346.08452596 18 1.340772895520e+03 -5.921440490017e+03 1.858459674444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387077. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.18D-14 1.28D-09 XBig12= 4.74D+02 1.44D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.18D-14 1.28D-09 XBig12= 1.55D+02 2.78D+00. 75 vectors produced by pass 2 Test12= 1.18D-14 1.28D-09 XBig12= 1.02D+00 1.38D-01. 75 vectors produced by pass 3 Test12= 1.18D-14 1.28D-09 XBig12= 1.83D-03 4.76D-03. 69 vectors produced by pass 4 Test12= 1.18D-14 1.28D-09 XBig12= 5.34D-07 6.08D-05. 15 vectors produced by pass 5 Test12= 1.18D-14 1.28D-09 XBig12= 6.29D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.28D-09 XBig12= 7.70D-15 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.936 3.459 163.479 4.453 14.262 75.647 387.954 0.434 330.082 14.112 47.448 128.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1527.500S 2018-03-31T01:41:14.000+02:00 -100.72586 -24.33437 -24.32830 -24.32801 -14.11073 -14.04149 -14.03782 -10.18670 -10.02246 -9.99989 -9.99923 -9.99175 -9.97913 -9.97262 -9.97118 -9.95780 -9.94832 -9.94681 -9.20484 -7.03073 -7.01685 -7.01641 -1.21640 -1.14355 -1.13233 -0.99158 -0.87568 -0.85945 -0.83731 -0.78966 -0.76677 -0.74096 -0.71894 -0.67566 -0.66384 -0.61207 -0.59031 -0.57282 -0.54353 -0.54247 -0.53343 -0.51245 -0.49510 -0.49116 -0.46745 -0.45153 -0.44477 -0.43567 -0.43042 -0.41637 -0.41362 -0.40929 -0.39140 -0.38609 -0.38313 -0.37510 -0.37277 -0.36906 -0.36376 -0.36187 -0.32564 -0.32020 -0.31236 -0.30808 -0.30167 -0.29122 -0.26509 -0.24939 -0.24003 -0.11070 -0.06525 -0.04937 -0.03973 -0.03862 -0.03173 -0.00821 0.02274 0.03866 0.05358 0.06117 0.07148 0.07554 0.08646 0.09101 0.10261 0.11077 0.12455 0.13414 0.14083 0.15135 0.15409 0.16820 0.17739 0.19056 0.20553 0.20908 0.21949 0.23056 0.24503 0.25074 0.26735 0.27658 0.27822 0.28882 0.30060 0.30455 0.30927 0.31689 0.32224 0.32945 0.33545 0.34415 0.34890 0.35485 0.36142 0.36818 0.37346 0.38487 0.38867 0.40117 0.41521 0.42751 0.42912 0.44018 0.45507 0.47131 0.49205 0.49972 0.51229 0.53010 0.54843 0.57446 0.58696 0.59497 0.60111 0.61981 0.62110 0.64486 0.65776 0.66563 0.70133 0.70370 0.72697 0.74819 0.76156 0.76546 0.77301 0.82053 0.85534 0.86186 0.87606 0.87881 0.90421 0.91391 0.92365 0.93916 0.94661 0.98024 0.99104 0.99727 1.03225 1.04296 1.07249 1.08640 1.10077 1.10723 1.13448 1.16417 1.18469 1.20763 1.26435 1.26795 1.28580 1.34412 1.39549 1.44510 1.50304 1.74843 1.88129 2.18435 5.85274 5.88769 5.88869 8.80106 22.21528 22.35462 22.40965 22.45856 22.49614 22.52710 22.54906 22.60760 22.61722 22.65229 22.73595 31.45842 31.47048 31.52513 52.87098 52.92733 53.03978 217.70548 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 Cl F F F N N N C C C C C C C C C C C H H H H H H H -0.038847 -0.106566 -0.168464 -0.159424 -0.211879 -0.022661 0.003254 0.336686 -0.426800 0.130554 0.002048 -0.333766 -0.420621 0.271826 -0.305255 -0.101411 -0.209894 -0.139951 0.256340 0.281821 0.273054 0.270143 0.288096 0.267318 0.264400 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 Cl F F F N N N C C C C C C C C C C C -0.038847 -0.106566 -0.168464 -0.159424 -0.211879 -0.022661 0.003254 0.336686 0.111361 0.130554 0.002048 -0.060712 0.137617 0.271826 -0.037938 -0.101411 0.054505 -0.139951 0.00000 -1.09797934e+00 -3.68777906e-01 -9.71811728e-02 2.07936138e+02 3.45933761e+00 1.63479189e+02 4.45316578e+00 1.42623671e+01 7.56468168e+01 -7.7553 -3.6483 -0.0020 -0.0003 0.0005 2.5443 33.8906 43.6620 51.7642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8619 43.6341 51.7584 65.7418 86.7233 114.4639 141.2885 159.9062 206.2003 216.4514 253.5956 261.9170 289.9332 327.1044 372.7984 376.5070 392.7001 395.0511 432.0032 455.7500 481.3494 508.5324 576.4528 595.5602 602.3025 645.8394 666.0791 696.4340 756.6659 764.2277 769.7358 816.6950 825.3038 850.3522 897.4684 940.1504 946.3885 961.7295 1008.5485 1018.7723 1045.1194 1050.6067 1084.6800 1119.1485 1153.8504 1214.7901 1246.6405 1259.4526 1277.6167 1287.5124 1327.2487 1354.4049 1375.8982 1387.2268 1435.5315 1453.7645 1457.2419 1498.1660 1499.1080 1582.6072 1622.6312 2207.0173 3009.5744 3038.8721 3069.8639 3112.8900 3168.6400 3169.9808 3187.1138 12.2876 15.9635 10.8306 4.7185 3.3205 12.3534 11.2855 6.9473 5.0179 5.8063 9.6391 9.7500 4.3375 7.6085 3.8922 8.3970 7.0146 13.0272 3.4945 9.7009 7.2027 9.6114 6.9088 5.0447 5.1429 10.2166 8.2952 11.6175 3.8299 4.7801 1.4785 4.1021 1.5293 1.4832 6.0229 10.6154 4.9615 1.3449 5.3047 4.3407 2.1637 2.7257 5.1188 1.8729 1.7760 1.8675 2.6650 1.6437 1.8398 1.3222 1.9445 1.5119 3.0011 5.4788 3.6626 1.4254 2.0898 1.1334 9.0275 8.4900 8.1163 12.4430 1.0594 1.0635 1.1002 1.1038 1.0890 1.0936 1.0980 0.0083 0.0179 0.0171 0.0120 0.0147 0.0954 0.1327 0.1047 0.1257 0.1603 0.3652 0.3941 0.2148 0.4796 0.3187 0.7013 0.6373 1.1979 0.3842 1.1872 0.9833 1.4644 1.3526 1.0542 1.0992 2.5108 2.1683 3.3199 1.2920 1.6449 0.5161 1.6120 0.6137 0.6319 2.8582 5.5282 2.6182 0.7329 3.1791 2.6544 1.3924 1.7726 3.5483 1.3821 1.3931 1.6237 2.4402 1.5362 1.7694 1.2914 2.0182 1.6341 3.3474 6.2120 4.4470 1.7750 2.6146 1.4988 11.9532 12.5287 12.5906 35.7098 5.6538 5.7867 6.1086 6.3017 6.4422 6.4749 6.5713 2.5448 0.0029 0.2193 3.8493 4.5076 1.7570 0.8980 7.5454 3.8125 4.3404 1.5947 0.9568 0.5217 1.4628 1.6270 1.2037 2.0763 16.6647 11.0868 7.3315 3.1728 0.5057 1.3432 6.1081 4.7451 6.5791 9.8574 2.8928 3.8857 24.7949 1.3880 6.8378 45.8716 21.9276 13.5890 224.4775 9.1921 2.1946 219.3123 26.9483 19.5405 117.2755 122.9956 72.1891 34.1263 63.9690 39.8681 8.9083 37.9614 3.3642 18.3499 68.5263 43.9706 78.8484 36.1223 14.4356 29.7570 28.4072 119.8491 53.1873 33.9176 9.0401 2.3241 11.8698 0.3260 1.4939 0.1720 0.5501 1.8770 17 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.13 -0.16 0.05 -0.01 0.12 0.02 -0.04 0.11 0.00 -0.07 0.14 0.00 -0.08 0.05 -0.03 -0.01 0.05 -0.03 0.67 -0.17 0.00 -0.07 0.01 -0.03 -0.09 0.06 -0.01 -0.04 0.07 -0.02 -0.03 0.01 -0.03 -0.11 -0.04 -0.01 0.05 0.03 -0.01 -0.04 0.11 0.00 0.00 -0.04 -0.02 -0.08 -0.09 0.01 -0.03 -0.09 0.00 0.37 -0.07 0.00 -0.15 0.08 -0.08 -0.14 0.05 0.09 -0.15 -0.04 -0.01 0.06 0.24 0.01 -0.05 -0.12 -0.02 0.04 -0.04 -0.02 -0.02 -0.13 0.02 0.00 0.03 -0.18 -0.03 -0.07 0.22 -0.14 -0.25 -0.45 0.18 0.39 -0.27 -0.01 -0.01 0.02 -0.01 -0.04 0.13 0.02 -0.01 0.33 -0.01 -0.02 0.04 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