Gaussian 09 GINC-KIMIK2028 CBGUSER 000245549 EM64L-G09RevD.01 1-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 276.5047999999998 0 1 AuxInfo=1/0/N:16,17,13,8,11,12,10,9,5,15,14,6,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:25ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s1s5;s5;s4s5;s7;s8;s6;s6;s2s10s11;s3s12;s13;s15s16;s8;s9;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10369.inp" -scrdir="/scratch/" chk=000245549.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 000245549 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 15 16 16 17 7 14 15 6 9 7 8 9 12 13 10 11 18 19 14 20 14 21 15 22 16 23 17 17 24 25 1.7226 1.721 1.7282 1.4279 1.2945 1.4054 1.4076 1.4804 1.4075 1.4095 1.3961 1.3961 1.0957 1.1049 1.397 1.0919 1.3977 1.0911 1.3947 1.0883 1.395 1.0903 1.3953 1.4004 1.091 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 4 4 12 1 1 5 5 5 11 4 4 5 7 7 14 8 8 14 6 6 15 6 6 16 2 2 10 3 3 12 13 13 17 15 15 16 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 9 8 9 9 12 13 13 5 10 10 11 18 18 5 19 19 14 20 20 14 21 21 15 22 22 16 23 23 10 11 11 12 17 17 17 24 24 16 25 25 122.4901 118.3131 120.8842 120.8021 121.7096 117.5786 120.5326 120.033 117.9401 122.0243 120.844 119.1609 119.9938 118.7292 125.7841 115.4867 117.8665 121.0472 121.0861 118.9701 120.4938 120.5358 118.0324 121.1269 120.8304 119.6349 119.672 120.6916 118.8438 119.1783 121.9778 118.5764 118.8534 122.5696 120.7522 119.7337 119.5138 118.4759 120.7769 120.747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 8 8 9 9 7 7 9 9 7 7 8 8 4 4 13 13 4 4 12 12 1 1 5 5 5 5 18 18 7 7 20 20 8 8 21 21 6 6 22 22 6 6 23 23 3 3 12 12 13 13 24 24 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 9 9 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 13 5 19 1 10 1 10 11 18 11 18 4 19 4 19 15 22 15 22 16 23 16 23 14 20 14 20 14 21 14 21 2 11 2 11 2 10 2 10 3 17 3 17 17 24 17 24 16 25 16 25 15 25 15 25 -56.7521 128.0895 178.5725 -1.5299 178.7746 -0.6371 -1.5062 179.082 0.7363 -178.8492 -178.9831 1.4315 151.1129 -28.795 -29.175 150.9171 -174.7738 4.0679 0.2434 179.0851 175.395 -4.1597 0.1769 -179.3778 -179.3016 0.5462 0.1219 179.9697 -0.3259 179.8855 179.2561 -0.5325 -179.7896 0.3143 0.3627 -179.5334 179.8904 -0.2139 -0.3211 179.5746 179.7443 -0.5465 0.899 -179.3917 -0.318 179.8761 179.232 -0.5738 -179.8791 -0.0707 0.4124 -179.7791 0.0322 -179.7763 179.8385 0.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 8515 NPrTT= 41994 LenC2= 6963 LenP2D= 22063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.79D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00568 0.01287 0.01705 0.01900 0.02014 0.02025 0.02063 0.02066 0.02079 0.02086 0.02109 0.02114 0.02119 0.02125 0.02128 0.02130 0.02133 0.02134 0.02145 0.02183 0.03230 0.04600 0.14154 0.15887 0.15991 0.15997 0.15999 0.16001 0.16008 0.16067 0.17098 0.21931 0.22187 0.22367 0.23437 0.23543 0.24313 0.24688 0.24998 0.25002 0.25030 0.26161 0.27145 0.29018 0.32933 0.33188 0.33305 0.34164 0.34606 0.34695 0.34701 0.34783 0.34945 0.34996 0.35408 0.41146 0.41544 0.41709 0.42212 0.42938 0.45153 0.45190 0.45631 0.46012 0.46099 0.46383 0.46485 0.49659 0.69329 RFO step: Lambda=-8.99331431D-08. 1 2 0.00077601 0.00000031 0.00000018 0.00000012 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 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 3.45449 3.43159 3.45373 2.68183 2.47771 2.68435 2.69532 2.78277 2.69675 2.68679 2.65995 2.65409 2.06821 2.09042 2.66072 2.06406 2.66860 2.06565 2.65237 2.06826 2.66256 2.06707 2.66320 2.67536 2.06902 2.06613 2.12478 2.04224 2.14273 2.09821 2.15112 2.04685 2.08425 2.10560 2.03664 2.14095 2.12790 2.03999 2.11529 2.10715 2.14416 2.03155 2.05726 2.11044 2.11549 2.06852 2.11270 2.10197 2.07236 2.11016 2.10001 2.09946 2.06509 2.11862 2.07156 2.08212 2.12950 2.07014 2.07211 2.14089 2.10822 2.09345 2.08143 2.06070 2.10555 2.11680 -0.56567 2.62330 3.08398 -0.08566 -3.14099 -0.00024 0.00005 3.14080 -0.00115 3.14089 3.14098 -0.00016 3.12643 0.01114 -0.01574 -3.13102 -3.11171 -0.00860 -0.01846 3.08465 3.13086 -0.01785 0.03476 -3.11396 -3.14129 0.00041 0.00112 -3.14038 0.00159 -3.14022 -3.14048 0.00090 3.14149 -0.00066 -0.00020 3.14083 3.14037 -0.00065 -0.00100 3.14116 3.12680 -0.00465 0.02346 -3.10799 -0.02819 3.12755 3.12074 -0.00671 -3.12000 0.00441 0.01144 3.13585 0.00512 -3.11918 3.13267 0.00837 0.00005 0.00005 0.00004 0.00004 0.00014 -0.00003 0.00003 -0.00007 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00018 0.00022 0.00021 -0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00010 0.00010 0.00000 -0.00005 -0.00002 0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00006 -0.00010 0.00006 0.00004 -0.00005 0.00002 0.00003 -0.00004 -0.00004 0.00008 -0.00001 0.00004 -0.00003 -0.00006 -0.00004 0.00010 -0.00004 -0.00002 0.00007 0.00003 -0.00001 -0.00002 -0.00005 0.00005 0.00000 -0.00069 -0.00062 -0.00054 0.00000 -0.00006 0.00001 -0.00009 -0.00003 0.00002 0.00005 0.00005 0.00009 0.00000 -0.00050 -0.00004 -0.00054 0.00001 -0.00004 -0.00006 -0.00011 -0.00002 -0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00003 -0.00007 -0.00001 -0.00004 -0.00005 -0.00007 0.00004 0.00004 0.00008 0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00007 0.00009 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00004 0.00003 0.00000 -0.00002 0.00008 0.00018 -0.00005 0.00005 -0.00015 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00006 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00007 -0.00002 -0.00010 0.00012 0.00016 -0.00011 -0.00004 -0.00007 0.00014 -0.00007 0.00007 -0.00010 0.00004 0.00016 -0.00008 -0.00008 0.00014 -0.00009 -0.00005 -0.00003 0.00002 0.00001 0.00010 0.00004 -0.00014 -0.00001 -0.00008 0.00010 0.00001 0.00008 -0.00009 0.00007 0.00006 -0.00014 0.00000 0.00005 -0.00005 0.00008 -0.00006 -0.00002 0.00104 0.00061 -0.00040 -0.00040 0.00002 0.00008 -0.00025 -0.00020 -0.00005 0.00000 0.00022 0.00026 -0.00009 -0.00009 -0.00037 -0.00037 -0.00036 -0.00040 0.00008 0.00003 0.00034 0.00027 -0.00008 -0.00015 -0.00002 -0.00006 -0.00007 -0.00011 0.00001 -0.00018 -0.00004 -0.00023 0.00008 0.00003 0.00011 0.00007 -0.00005 0.00000 0.00014 0.00018 0.00015 -0.00001 0.00019 0.00004 0.00000 -0.00011 0.00008 -0.00003 -0.00022 -0.00003 -0.00007 0.00013 0.00007 -0.00013 0.00018 -0.00002 0.00021 0.00022 0.00018 0.00007 0.00020 -0.00007 0.00007 -0.00021 0.00005 0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00007 -0.00003 -0.00008 0.00012 0.00007 -0.00001 -0.00004 -0.00012 0.00012 0.00000 0.00007 -0.00011 0.00005 0.00015 -0.00012 -0.00002 0.00004 -0.00003 -0.00001 -0.00008 0.00004 0.00004 0.00007 -0.00001 -0.00007 -0.00002 -0.00004 0.00006 -0.00005 0.00004 0.00001 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00008 0.00003 -0.00001 -0.00002 0.00035 -0.00001 -0.00093 -0.00039 -0.00003 0.00008 -0.00034 -0.00022 -0.00003 0.00005 0.00027 0.00035 -0.00009 -0.00059 -0.00040 -0.00091 -0.00034 -0.00044 0.00002 -0.00008 0.00032 0.00021 -0.00003 -0.00014 0.00001 -0.00007 -0.00010 -0.00018 0.00000 -0.00021 -0.00009 -0.00030 0.00011 0.00007 0.00019 0.00015 -0.00007 -0.00002 0.00015 0.00019 0.00016 0.00003 0.00026 0.00012 -0.00002 -0.00013 0.00009 -0.00002 -0.00020 -0.00005 -0.00007 0.00009 0.00006 -0.00010 0.00017 0.00001 3.45470 3.43181 3.45391 2.68190 2.47791 2.68428 2.69539 2.78256 2.69680 2.68681 2.65991 2.65408 2.06821 2.09039 2.66072 2.06406 2.66862 2.06565 2.65237 2.06825 2.66254 2.06705 2.66318 2.67535 2.06903 2.06613 2.12484 2.04221 2.14265 2.09833 2.15119 2.04684 2.08421 2.10549 2.03675 2.14095 2.12797 2.03988 2.11534 2.10731 2.14404 2.03153 2.05730 2.11041 2.11548 2.06844 2.11274 2.10201 2.07243 2.11016 2.09995 2.09943 2.06504 2.11868 2.07151 2.08217 2.12951 2.07017 2.07215 2.14083 2.10825 2.09349 2.08136 2.06073 2.10554 2.11679 -0.56532 2.62329 3.08305 -0.08605 -3.14102 -0.00015 -0.00029 3.14058 -0.00118 3.14095 3.14125 0.00019 3.12634 0.01055 -0.01614 -3.13193 -3.11205 -0.00904 -0.01844 3.08458 3.13118 -0.01763 0.03473 -3.11409 -3.14128 0.00034 0.00101 -3.14055 0.00159 -3.14044 -3.14056 0.00060 -3.14158 -0.00059 -0.00001 3.14098 3.14031 -0.00067 -0.00086 3.14135 3.12697 -0.00462 0.02372 -3.10787 -0.02821 3.12742 3.12083 -0.00672 -3.12020 0.00437 0.01137 3.13594 0.00519 -3.11927 3.13284 0.00838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000020 0.003213 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076207e-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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 15 16 16 17 7 14 15 6 9 7 8 9 12 13 10 11 18 19 14 20 14 21 15 22 16 23 17 17 24 25 1.828 1.8159 1.8276 1.4192 1.3111 1.4205 1.4263 1.4726 1.4271 1.4218 1.4076 1.4045 1.0944 1.1062 1.408 1.0923 1.4122 1.0931 1.4036 1.0945 1.409 1.0938 1.4093 1.4157 1.0949 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 8 4 4 12 1 1 5 5 5 11 4 4 5 7 7 14 8 8 14 6 6 15 6 6 16 2 2 10 3 3 12 13 13 17 15 15 16 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 9 8 9 9 12 13 13 5 10 10 11 18 18 5 19 19 14 20 20 14 21 21 15 22 22 16 23 23 10 11 11 12 17 17 17 24 24 16 25 25 121.7409 117.0118 122.7695 120.2187 123.2502 117.2761 119.4188 120.6421 116.6907 122.6672 121.9197 116.8829 121.1974 120.7311 122.8514 116.3994 117.8725 120.919 121.2085 118.5173 121.0489 120.4339 118.7377 120.9035 120.3219 120.29 118.3208 121.388 118.6917 119.2968 122.0114 118.6104 118.7231 122.6641 120.7922 119.9457 119.2573 118.0696 120.639 121.284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 8 8 9 9 7 7 9 9 7 7 8 8 4 4 13 13 4 4 12 12 1 1 5 5 5 5 18 18 7 7 20 20 8 8 21 21 6 6 22 22 6 6 23 23 3 3 12 12 13 13 24 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 9 9 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 13 5 19 1 10 1 10 11 18 11 18 4 19 4 19 15 22 15 22 16 23 16 23 14 20 14 20 14 21 14 21 2 11 2 11 2 10 2 10 3 17 3 17 17 24 17 24 16 25 16 25 15 25 15 -32.4103 150.3041 176.6993 -4.9079 -179.9655 -0.0135 0.0027 179.9546 -0.066 179.9599 179.965 -0.0091 179.1311 0.6384 -0.9017 -179.3944 -178.2878 -0.4925 -1.0576 176.7377 179.3853 -1.0225 1.9914 -178.4165 -179.9824 0.0234 0.0639 -179.9304 0.091 -179.9215 -179.9361 0.0515 -180.0056 -0.0379 -0.0114 179.9563 179.9301 -0.0374 -0.0575 179.975 179.1527 -0.2662 1.3442 -178.0746 -1.6154 179.1951 178.8051 -0.3843 -178.7629 0.253 0.6553 179.6711 0.2936 -178.7156 179.4886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.5047999999998 AuxInfo=1/0/N:16,17,13,8,11,12,10,9,5,15,14,6,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:25ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s1s5;s5;s4s5;s7;s8;s6;s6;s2s10s11;s3s12;s13;s15s16;s8;s9;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358339 0.000000 7.866678 11.354180 0.000000 4.235215 6.722661 5.164645 0.000000 2.714080 4.515688 7.005896 2.389496 0.000000 5.135443 8.142814 3.990985 1.427859 3.735204 0.000000 1.722645 3.976222 7.976054 3.621647 1.405434 4.862798 0.000000 4.008800 3.988078 7.584689 2.885374 1.407571 4.288053 2.415167 0.000000 3.035776 5.995968 5.631610 1.294518 1.480403 2.387529 2.510540 2.511363 0.000000 2.677753 2.689472 9.278092 4.805407 2.450580 6.132272 1.396113 2.813941 3.803331 0.000000 4.512641 2.694540 8.935759 4.263890 2.438276 5.676280 2.790226 1.396054 3.795239 2.444041 0.000000 5.664876 8.884969 2.690235 2.476380 4.459625 1.407489 5.533360 5.046236 3.064178 6.829987 6.431655 0.000000 5.970485 8.965160 4.507216 2.426712 4.715314 1.409490 5.777118 5.199229 3.484397 7.009225 6.530988 2.446097 0.000000 3.969681 1.720976 9.680084 5.033409 2.794722 6.445323 2.392527 2.406773 4.275037 1.397047 1.397657 7.185831 7.307223 0.000000 6.853588 10.268508 1.728171 3.726214 5.826670 2.402320 6.868260 6.403091 4.402223 8.188871 7.793845 1.394651 2.779053 8.567121 0.000000 7.107332 10.342421 3.990611 3.708162 6.029264 2.424261 7.068299 6.531554 4.708892 8.341438 7.882700 2.814309 1.394966 8.673726 2.402312 0.000000 7.511921 10.949819 2.694560 4.232510 6.515529 2.808059 7.558653 7.064410 5.097421 8.880639 8.455256 2.446830 2.429960 9.250549 1.395290 1.400374 0.000000 4.877430 4.857372 7.119133 2.610959 2.164438 3.890148 3.408168 1.095696 2.717968 3.909562 2.163072 4.633680 4.755732 3.403616 5.924046 6.029599 6.544597 0.000000 2.651899 6.540745 5.326055 2.137620 2.195499 2.725196 2.740235 3.424713 1.104938 4.114812 4.597200 3.035010 3.856013 4.848311 4.284513 4.897810 5.090173 3.736883 0.000000 2.827884 2.849157 10.074170 5.752866 3.440754 7.024404 2.171133 3.905832 4.680889 1.091906 3.434039 7.692020 7.872254 2.172383 9.026221 9.181473 9.715728 5.001433 4.820882 0.000000 5.603595 2.847226 9.517046 4.944822 3.428261 6.315408 3.881270 2.164552 4.674269 3.429416 1.091074 7.064117 7.112977 2.166441 8.390746 8.439910 9.025561 2.497491 5.544638 4.331118 0.000000 5.421992 8.516878 2.839638 2.736325 4.228267 2.179278 5.247921 4.811328 2.962668 6.496728 6.139325 1.088348 3.437905 6.849365 2.164569 3.902554 3.429707 4.473670 2.799872 7.342367 6.781820 0.000000 5.950192 8.636739 5.597394 2.630797 4.666864 2.167211 5.667001 5.065055 3.670378 6.798668 6.295386 3.429596 1.090268 7.045323 3.869240 2.164991 3.420427 4.670710 4.206174 7.645753 6.845974 4.335177 0.000000 7.869455 11.050754 4.852181 4.579665 6.856337 3.413555 7.857199 7.321625 5.603544 9.096699 8.629725 3.905292 2.155410 9.416242 3.392727 1.090984 2.157908 6.812048 5.829575 9.915853 9.153519 4.993526 2.492589 0.000000 8.504258 12.038257 2.845780 5.321119 7.598729 3.896952 8.623006 8.146458 6.171293 9.955111 9.537148 3.429785 3.418716 10.338512 2.165057 2.169327 1.088916 7.603218 6.107773 10.775207 10.090611 4.323181 4.323644 2.494571 0.000000 0.7983526 0.1166285 0.1129023 -9.98256 -9.96675 -9.96608 -9.95483 -9.94217 -9.93842 -9.93329 -9.93195 -9.92120 -9.91929 -9.91713 -9.91294 -9.20917 -9.20428 -9.18978 -7.03442 -7.02960 -7.02113 -7.02039 -7.01626 -7.01545 -7.01505 -7.00170 -7.00111 -0.88196 -0.86010 -0.83680 -0.83172 -0.78180 -0.77070 -0.71644 -0.69843 -0.68608 -0.67253 -0.60919 -0.58535 -0.56420 -0.55085 -0.52720 -0.49152 -0.48142 -0.46287 -0.44410 -0.43933 -0.43307 -0.41525 -0.41155 -0.40736 -0.39565 -0.39277 -0.37025 -0.35762 -0.35207 -0.34732 -0.34071 -0.33643 -0.31956 -0.30647 -0.29438 -0.28852 -0.28621 -0.27552 -0.25796 -0.24570 -0.22946 -0.22850 -0.20583 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22.51704 22.54572 22.55539 22.56720 22.63767 22.65059 22.67043 22.68268 22.77146 22.77628 31.53765 217.71731 217.77402 217.82286 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72791 -100.72312 -100.70860 -14.02112 -9.98456 -9.98256 -9.96675 -9.96608 -9.95483 -9.94217 -9.93842 -9.93329 -9.93195 -9.92120 -9.91929 -9.91713 -9.91294 -9.20917 -9.20428 -9.18978 -7.03442 -7.02960 -7.02113 -7.02039 -7.01626 -7.01545 -7.01505 -7.00170 -7.00111 -0.88196 -0.86010 -0.83680 -0.83172 -0.78180 -0.77070 -0.71644 -0.69843 -0.68608 -0.67253 -0.60919 -0.58535 -0.56420 -0.55085 -0.52720 -0.49152 -0.48142 -0.46287 -0.44410 -0.43933 -0.43307 -0.41525 -0.41155 -0.40736 -0.39565 -0.39277 -0.37025 -0.35762 -0.35207 -0.34732 -0.34071 -0.33643 -0.31956 -0.30647 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AuxInfo=1/0/N:16,17,13,8,11,12,10,9,5,15,14,6,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:25ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s1s5;s5;s4s5;s7;s8;s6;s6;s2s10s11;s3s12;s13;s15s16;s8;s9;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526982 0.000000 7.145179 11.523699 0.000000 4.475748 6.870507 5.289921 0.000000 2.829576 4.648889 6.982789 2.420923 0.000000 5.309567 8.277671 4.116473 1.419166 3.742543 0.000000 1.828038 4.084236 7.677678 3.723626 1.420498 4.924951 0.000000 4.133452 4.094899 7.912670 2.862449 1.426303 4.278698 2.427453 0.000000 3.166970 6.121286 5.585387 1.311148 1.472576 2.385567 2.539823 2.513370 0.000000 2.763071 2.781193 9.052518 4.902166 2.481444 6.197615 1.407583 2.829344 3.838749 0.000000 4.642276 2.793106 9.251418 4.266886 2.474922 5.683043 2.815008 1.404483 3.813466 2.466703 0.000000 5.292949 9.008512 2.786930 2.504271 4.399387 1.427057 5.336841 5.208508 2.963242 6.693212 6.584249 0.000000 6.588896 9.147558 4.627754 2.425883 4.814301 1.421789 6.085069 5.076074 3.592872 7.283268 6.444156 2.459918 0.000000 4.076361 1.815919 9.738177 5.089471 2.832975 6.486444 2.411805 2.420864 4.305375 1.407994 1.412163 7.201973 7.408483 0.000000 6.543542 10.405312 1.827635 3.759999 5.789142 2.435686 6.717012 6.553827 4.339119 8.084900 7.942637 1.403572 2.800366 8.597859 0.000000 7.619536 10.533768 4.105807 3.726160 6.116696 2.455086 7.325003 6.463935 4.796563 8.580710 7.840930 2.833839 1.408964 8.779031 2.422421 0.000000 7.619414 11.125004 2.793213 4.268482 6.548653 2.851064 7.618110 7.121225 5.118960 8.954649 8.523973 2.468062 2.455970 9.328376 1.409307 1.415738 0.000000 4.983561 4.975052 7.674173 2.486908 2.154957 3.816220 3.407541 1.094448 2.678764 3.923373 2.182390 4.923616 4.387318 3.426154 6.176756 5.780709 6.571136 0.000000 2.654672 6.699212 5.054536 2.125172 2.200163 2.673810 2.740879 3.483917 1.106200 4.145760 4.671909 2.755503 3.980273 4.909337 4.067016 4.975013 5.031268 3.772614 0.000000 2.875475 2.921019 9.679360 5.867507 3.468743 7.103020 2.180426 3.921597 4.718943 1.092253 3.457736 7.476663 8.237726 2.183847 8.848574 9.497636 9.790023 5.015589 4.839287 0.000000 5.735083 2.925580 10.018340 4.924520 3.467212 6.309402 3.908057 2.179698 4.692192 3.452577 1.093096 7.315833 6.905679 2.180113 8.630630 8.304406 9.098731 2.535179 5.631688 4.355708 0.000000 4.580018 8.616599 2.907279 2.778374 4.106036 2.199705 4.826622 5.092254 2.779536 6.183851 6.391429 1.094474 3.458441 6.833028 2.172322 3.927743 3.452731 5.011643 2.328697 6.875353 7.214069 0.000000 6.905019 8.827081 5.721126 2.608297 4.814988 2.166470 6.154161 4.803408 3.834561 7.223525 6.088158 3.441478 1.093844 7.167470 3.893918 2.187936 3.454013 3.989178 4.437792 8.228016 6.415706 4.352094 0.000000 8.602296 11.262080 4.965063 4.598275 6.980207 3.446651 8.229187 7.195730 5.729490 9.439957 8.533834 3.928710 2.173488 9.547596 3.415742 1.094879 2.172142 6.425823 5.975119 10.383111 8.903557 5.022529 2.525263 0.000000 8.588640 12.216749 2.920848 5.361718 7.632559 3.944328 8.675811 8.212947 6.194113 10.024250 9.615114 3.453185 3.451820 10.418795 2.179926 2.192555 1.093346 7.647269 6.046715 10.840568 10.178223 4.346116 4.367598 2.518691 0.000000 0.7646342 0.1201731 0.1066374 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= 189 189 189 189 189 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 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= 8515 NPrTT= 41994 LenC2= 6940 LenP2D= 21940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 190 190 190 190 190 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1933.78484315561 -1933.83544530997 -0.050602154353 -1934.02280331361 -0.187358003644 -1934.00557893203 0.017224381576 -1934.06733587211 -0.061756940071 -1934.07854825374 -0.011212381635 -1934.07877947232 -0.000231218581 -1934.07883125568 -0.000051783358 -1934.07883331355 -0.000002057868 -1934.07906038882 -0.000227075271 -1934.07906048584 -0.000000097019 -1934.07906028041 0.000000205423 -1934.07906066923 -0.000000388814 -1934.07906068724 -0.000000018009 -1934.07906068866 -0.000000001421 -1934.07906068881 -0.000000000151 -1934.07906068878 0.000000000028 -1934.07906068880 -0.000000000017 -1934.07906069 18 1.928346636526e+03 -7.227585737155e+03 2.034775147714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74514463e-01 -9.58511675e-02 2.76054049e-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 17 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012625351 0.045729622 0.006932463 -0.044695750 -0.008933349 -0.001386388 0.023636184 0.010414731 -0.037262390 0.014294759 -0.003363983 0.005777954 0.011980037 0.002607050 -0.001622433 -0.016896297 -0.004149400 -0.000412220 -0.010981219 -0.026309909 -0.006992410 0.003995562 -0.009637446 0.000105308 -0.013686854 0.000109772 -0.004153556 -0.003277408 0.003658691 0.000637539 0.003032498 -0.009899009 -0.000714329 -0.004120803 0.001211774 -0.000199333 -0.004200240 -0.003579326 0.006013896 0.022668108 0.006035554 0.000886555 -0.011234451 -0.004187713 0.018309738 0.004110070 -0.000311042 0.009490178 0.008050983 -0.000377989 0.003145862 0.000979689 0.002474476 0.000278382 0.005432226 0.000666268 0.002490324 -0.000400261 0.000484740 0.000258270 -0.001300143 -0.001266503 -0.000452196 -0.002215622 0.000027349 -0.003353099 -0.002519875 -0.001102756 0.000772741 0.001465073 -0.000260205 0.002361539 0.003258381 -0.000041400 -0.000912394 0.045729622 0.011450682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1934.09804692430 -1934.09807471871 -0.000027794406 -1934.09807459079 0.000000127923 -1934.09807482944 -0.000000238648 -1934.09807487956 -0.000000050125 -1934.09807488520 -0.000000005642 -1934.09807488536 -0.000000000153 -1934.09807488536 -0.000000000008 -1934.09807488538 -0.000000000021 -1934.09807489 9 1.927429799000e+03 -7.186025003291e+03 2.014501457837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725943 -100.722935 -100.707592 -14.022988 -9.996783 -9.994425 -9.978099 -9.968034 -9.962075 -9.953240 -9.948191 -9.941776 -9.939655 -9.930658 -9.929455 -9.928708 -9.922141 -9.204902 -9.201914 -9.186596 -7.030676 -7.027759 -7.016921 -7.016581 -7.014016 -7.013425 -7.012362 -6.998637 -6.998291 -0.880383 -0.843801 -0.814790 -0.809607 -0.773666 -0.763523 -0.719029 -0.700892 -0.688601 -0.677563 -0.613521 -0.586329 -0.567949 -0.551504 -0.529167 -0.492043 -0.480768 -0.463247 -0.442801 -0.433457 -0.430311 -0.414217 -0.410916 -0.405054 -0.393691 -0.389922 -0.370345 -0.357707 -0.349157 -0.343869 -0.342944 -0.332320 -0.324111 -0.301877 -0.293180 -0.286881 -0.286453 -0.274726 -0.260020 -0.250322 -0.234456 -0.232563 -0.212192 -0.117872 -0.071507 -0.056987 -0.051934 -0.049691 -0.023126 -0.014094 -0.012149 0.075084 0.086845 0.096090 0.108157 0.110161 0.123230 0.128402 0.129608 0.138284 0.145929 0.159915 0.167709 0.182321 0.194916 0.200825 0.225424 0.229961 0.244647 0.250231 0.259765 0.269453 0.272105 0.282954 0.295265 0.307962 0.309367 0.317926 0.323438 0.329305 0.330699 0.332909 0.341683 0.352204 0.355752 0.360633 0.364774 0.371209 0.377223 0.379026 0.385703 0.391431 0.396320 0.398370 0.401978 0.416868 0.418435 0.433524 0.450935 0.462255 0.470094 0.484758 0.502893 0.505852 0.518772 0.526629 0.554178 0.566748 0.583179 0.588076 0.603091 0.608011 0.618235 0.627944 0.636768 0.650348 0.663615 0.673400 0.686625 0.690436 0.692126 0.698843 0.729937 0.743571 0.759446 0.779692 0.811937 0.850794 0.875959 0.887165 0.907576 0.913346 0.949689 0.953739 0.964209 0.971609 0.990201 1.025488 1.040182 1.067168 1.092603 1.110809 1.136008 1.156434 1.208487 1.220206 1.258990 1.271174 1.299136 1.413259 1.434926 1.498932 5.851653 5.861854 5.870739 5.883199 5.888700 5.894389 5.902989 5.906062 5.916237 8.763890 8.811628 8.842223 22.227805 22.299804 22.472948 22.510427 22.537129 22.548086 22.569721 22.621201 22.646830 22.659248 22.673591 22.747113 22.753464 31.537567 217.659527 217.714474 217.752986 137.016851 137.016872 137.016884 22.045363 15.955614 15.956568 15.956350 15.954157 15.956024 15.953625 15.953762 15.954505 15.954213 15.953747 15.955019 15.956005 15.954623 21.398207 21.398135 21.398110 20.479224 20.478984 20.497664 20.497521 20.497533 20.497852 20.479094 20.497543 20.497577 1.895062 1.858641 2.000706 2.517327 2.371959 2.279026 1.898366 1.933249 1.884033 2.026512 1.783058 1.534362 1.651636 1.753103 1.537729 1.314749 1.388030 1.334388 1.655392 1.515132 1.581710 1.419177 1.531819 1.532034 1.665500 1.116213 1.263315 1.669825 1.580540 1.509374 1.434906 1.605408 1.681767 1.759657 2.350248 1.800570 2.395054 2.378817 1.542349 1.581059 1.648644 1.799503 1.607327 1.595277 1.491300 1.498190 2.691583 1.617085 2.471267 1.975368 2.705441 1.791325 1.745612 1.482307 1.466580 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-0.00231 -0.00277 0.00112 0.00211 0.00293 0.00524 0.08395 0.07325 -0.00289 -0.08505 -0.24983 0.05597 -0.05258 -0.07014 0.01165 -0.10777 -0.11812 -0.06189 -0.02550 -0.00818 -0.00137 0.04517 -0.00856 -0.02214 -0.06942 -0.04072 -0.01696 -0.05134 0.01074 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 H 1S|2S|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 0.97483 1.00990 1.09070 0.93098 1.80162 1.78465 1.80107 0.22720 0.22876 0.22780 0.91065 0.69256 0.89806 0.92657 0.62134 0.94452 0.74384 1.22401 0.97472 1.01019 1.09090 0.92816 1.78235 1.80266 1.80238 0.22880 0.22719 0.22773 0.66482 0.92349 0.91432 0.56580 0.94851 0.97003 0.74383 1.22402 0.97464 1.01030 1.08799 0.93013 1.79851 1.79578 1.79320 0.22764 0.22821 0.22827 0.86941 0.83068 0.79930 0.88114 0.84724 0.79303 1.15969 0.83036 0.87863 0.75908 0.95069 1.11077 0.87362 -0.00277 0.25897 0.26721 1.17433 0.81389 0.75428 0.42513 0.91063 0.89628 0.80793 -0.14932 -0.32421 0.15347 1.17441 0.81407 0.76943 0.35759 0.84790 0.84532 0.88074 -0.04879 0.07371 0.00286 1.17450 0.81382 0.74378 0.73194 0.93421 0.77026 0.82178 0.08569 -0.02756 0.23027 1.17440 0.81397 0.75757 0.56576 0.93547 0.91361 0.75380 0.08646 0.14062 0.21164 1.17442 0.81401 0.76854 0.54191 0.90675 0.92641 0.74440 0.01877 0.25029 0.20495 1.17434 0.81405 0.75165 0.51685 0.91243 0.91375 0.80357 0.04373 0.07973 0.20782 1.17437 0.81408 0.75286 0.52299 0.91048 0.92499 0.78614 -0.01579 0.13194 0.21250 1.17434 0.81404 0.75026 0.53001 0.90579 0.82968 0.89387 -0.00616 0.20786 0.20178 1.17439 0.81406 0.75476 0.55411 0.91831 0.82830 0.86432 0.06479 0.20842 0.20020 1.17452 0.81397 0.75469 0.63674 0.76560 0.93411 0.82770 -0.04000 0.00339 0.22373 1.17452 0.81393 0.75033 0.66072 0.90972 0.80699 0.81126 -0.03753 0.13442 0.05857 1.17442 0.81416 0.75781 0.51447 0.92149 0.82036 0.86213 -0.00519 0.17182 0.14981 1.17438 0.81410 0.75403 0.53561 0.94723 0.82177 0.84513 0.16279 0.13017 0.06854 0.50744 0.20237 0.51048 0.24398 0.50652 0.20854 0.51016 0.22631 0.51018 0.22041 0.51199 0.22975 0.51442 0.24873 0.51095 0.22911 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 Cl Cl N C C C C C C C C C C C C C H H H H H H H H -0.039066 -0.029909 -0.063344 -0.086241 0.537579 0.282755 -0.278691 -0.353291 -0.350442 -0.217912 -0.214560 -0.301470 -0.381657 -0.094447 -0.082917 -0.181275 -0.253764 0.290188 0.245541 0.284939 0.263524 0.269408 0.258260 0.236847 0.259946 0.00000 -2.19545515e-02 -5.03060055e-01 5.60852472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0558 -1.2787 1.4255 1.9158 -120.1865 -117.7102 -119.4353 -4.5390 7.5782 -3.7495 -1.0758 1.4005 -0.3246 -4.5390 7.5782 -3.7495 125.1942 -105.3798 62.1544 4.7192 -51.6970 60.2545 28.9495 -37.8735 26.9399 -0.6486 -10092.6808 -1283.3202 -631.0500 -443.3293 225.6116 -193.2917 278.3312 5.2710 282.4720 -1887.3687 -1808.7365 -311.3542 42.6218 3.1700 -103.5669 0 -1934.0980749 5.652E-9 3.524E-5 -0.7998454,1.0412116,-0.2413662,-3.3746556,5.6341711,-2.7876834 C01 [X(C13H8Cl3N1)] -0.0219546 -0.5030601 0.5608525 @ 0.000031725 0.000042928 -0.000009767 -0.000051736 -0.000003486 -0.000007472 0.000019206 0.000025246 -0.000022667 0.000071232 -0.000068597 0.000079760 0.000088129 0.000046207 -0.000014312 0.000004388 -0.000020380 -0.000046051 -0.000029970 -0.000049990 0.000000135 -0.000049538 -0.000019277 -0.000018364 -0.000186199 0.000089702 -0.000013014 0.000025090 -0.000022867 0.000001421 0.000012003 -0.000017660 0.000021111 0.000020859 0.000001079 0.000027442 0.000013906 -0.000013885 0.000013754 0.000039734 0.000016569 -0.000002385 0.000001651 -0.000002121 0.000006229 -0.000011715 0.000006592 -0.000005262 -0.000021848 -0.000014455 0.000005233 0.000008700 0.000009411 0.000007969 0.000001435 -0.000012306 -0.000008885 0.000000338 0.000003806 0.000003621 0.000001044 -0.000000926 -0.000010445 0.000009469 -0.000007167 -0.000007989 -0.000007677 0.000005166 -0.000005495 0.000007581 0.000005723 0.000002376 0.000002192 0.000000688 0.000003058 276.5047999999998 AuxInfo=1/0/N:16,17,13,8,11,12,10,9,5,15,14,6,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:25ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s1s5;s5;s4s5;s7;s8;s6;s6;s2s10s11;s3s12;s13;s15s16;s8;s9;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000245549 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H8Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.5047999999998 0 1 AuxInfo=1/0/N:16,17,13,8,11,12,10,9,5,15,14,6,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:25ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s1s5;s5;s4s5;s7;s8;s6;s6;s2s10s11;s3s12;s13;s15s16;s8;s9;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10889.inp" -scrdir="/scratch/" chk=000245549-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 000245549 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000204 0.000042 0.065936 0.020844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.552707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.9957046247 210 476 210 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 276.5047999999998 AuxInfo=1/0/N:16,17,13,8,11,12,10,9,5,15,14,6,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:25ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s1s5;s5;s4s5;s7;s8;s6;s6;s2s10s11;s3s12;s13;s15s16;s8;s9;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526981 0.000000 7.145179 11.523699 0.000000 4.475748 6.870507 5.289922 0.000000 2.829576 4.648889 6.982789 2.420923 0.000000 5.309566 8.277671 4.116473 1.419165 3.742542 0.000000 1.828038 4.084236 7.677678 3.723625 1.420498 4.924950 0.000000 4.133452 4.094899 7.912670 2.862449 1.426304 4.278697 2.427452 0.000000 3.166970 6.121286 5.585387 1.311148 1.472576 2.385566 2.539823 2.513371 0.000000 2.763071 2.781193 9.052518 4.902166 2.481445 6.197615 1.407584 2.829345 3.838749 0.000000 4.642276 2.793105 9.251419 4.266886 2.474923 5.683043 2.815008 1.404483 3.813466 2.466702 0.000000 5.292949 9.008512 2.786929 2.504271 4.399387 1.427057 5.336841 5.208508 2.963242 6.693213 6.584249 0.000000 6.588896 9.147558 4.627753 2.425883 4.814300 1.421790 6.085068 5.076074 3.592871 7.283268 6.444156 2.459918 0.000000 4.076361 1.815919 9.738177 5.089471 2.832975 6.486443 2.411806 2.420864 4.305375 1.407995 1.412162 7.201973 7.408482 0.000000 6.543542 10.405312 1.827635 3.759999 5.789142 2.435686 6.717012 6.553827 4.339119 8.084901 7.942637 1.403572 2.800365 8.597858 0.000000 7.619535 10.533767 4.105807 3.726159 6.116696 2.455086 7.325002 6.463934 4.796562 8.580710 7.840930 2.833839 1.408963 8.779030 2.422421 0.000000 7.619414 11.125005 2.793212 4.268482 6.548653 2.851065 7.618109 7.121225 5.118960 8.954650 8.523974 2.468062 2.455971 9.328376 1.409307 1.415739 0.000000 4.983561 4.975052 7.674173 2.486907 2.154958 3.816220 3.407541 1.094448 2.678765 3.923374 2.182391 4.923616 4.387318 3.426154 6.176756 5.780708 6.571136 0.000000 2.654672 6.699211 5.054536 2.125172 2.200162 2.673810 2.740878 3.483917 1.106200 4.145760 4.671908 2.755504 3.980272 4.909336 4.067016 4.975013 5.031268 3.772613 0.000000 2.875474 2.921019 9.679360 5.867506 3.468743 7.103020 2.180426 3.921597 4.718943 1.092253 3.457735 7.476663 8.237726 2.183848 8.848574 9.497636 9.790023 5.015589 4.839286 0.000000 5.735082 2.925580 10.018340 4.924520 3.467212 6.309402 3.908056 2.179698 4.692192 3.452577 1.093096 7.315834 6.905679 2.180112 8.630631 8.304405 9.098731 2.535180 5.631687 4.355708 0.000000 4.580018 8.616599 2.907279 2.778374 4.106036 2.199704 4.826621 5.092254 2.779536 6.183851 6.391430 1.094473 3.458441 6.833028 2.172322 3.927743 3.452731 5.011643 2.328698 6.875353 7.214069 0.000000 6.905019 8.827081 5.721126 2.608297 4.814988 2.166470 6.154160 4.803407 3.834561 7.223526 6.088158 3.441478 1.093844 7.167470 3.893918 2.187936 3.454014 3.989177 4.437792 8.228016 6.415706 4.352093 0.000000 8.602296 11.262080 4.965063 4.598276 6.980207 3.446652 8.229187 7.195730 5.729490 9.439957 8.533835 3.928710 2.173488 9.547595 3.415742 1.094878 2.172142 6.425822 5.975119 10.383111 8.903557 5.022529 2.525263 0.000000 8.588640 12.216748 2.920848 5.361717 7.632558 3.944329 8.675810 8.212947 6.194113 10.024250 9.615114 3.453185 3.451820 10.418795 2.179926 2.192555 1.093346 7.647268 6.046715 10.840568 10.178223 4.346115 4.367597 2.518691 0.000000 C13H8Cl3N 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 0 276.5047999999998 AuxInfo=1/0/N:16,17,13,8,11,12,10,9,5,15,14,6,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:25ClClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s1s5;s5;s4s5;s7;s8;s6;s6;s2s10s11;s3s12;s13;s15s16;s8;s9;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7646344 0.1201731 0.1066374 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= 8515 NPrTT= 41994 LenC2= 6940 LenP2D= 21940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 190 190 190 190 190 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1933.83354972347 -1933.84900011155 -0.015450388080 -1934.01270406868 -0.163703957128 -1934.00227732279 0.010426745888 -1934.08448220503 -0.082204882236 -1934.09736626752 -0.012884062498 -1934.09789352543 -0.000527257906 -1934.09796172029 -0.000068194860 -1934.09796666378 -0.000004943488 -1934.09809332015 -0.000126656375 -1934.09809170025 0.000001619902 -1934.09809378910 -0.000002088847 -1934.09809377243 0.000000016668 -1934.09809381454 -0.000000042110 -1934.09809382061 -0.000000006070 -1934.09809382090 -0.000000000291 -1934.09809382088 0.000000000017 -1934.09809382094 -0.000000000056 -1934.09809382 18 1.927429549080e+03 -7.186024445707e+03 2.014501098181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 939524096 MDV= 693937247 LenX= 693937247 LenY= 693892706 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= 22155 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137703. 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= 22155 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= 1.27D-14 1.28D-09 XBig12= 1.12D+03 2.32D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.27D-14 1.28D-09 XBig12= 1.39D+02 3.17D+00. 75 vectors produced by pass 2 Test12= 1.27D-14 1.28D-09 XBig12= 1.00D+00 1.36D-01. 75 vectors produced by pass 3 Test12= 1.27D-14 1.28D-09 XBig12= 1.31D-03 4.87D-03. 69 vectors produced by pass 4 Test12= 1.27D-14 1.28D-09 XBig12= 5.20D-07 6.86D-05. 16 vectors produced by pass 5 Test12= 1.27D-14 1.28D-09 XBig12= 6.42D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.28D-09 XBig12= 9.66D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 388 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.868 -2.116 181.837 9.950 -4.601 75.431 656.282 -16.671 388.065 22.489 -10.311 119.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1353.100S Thu Feb 1 08:28:56 2018 -100.72594 -100.72294 -100.70760 -14.02300 -9.99679 -9.99443 -9.97810 -9.96805 -9.96208 -9.95324 -9.94820 -9.94178 -9.93966 -9.93066 -9.92946 -9.92871 -9.92214 -9.20490 -9.20192 -9.18661 -7.03067 -7.02776 -7.01692 -7.01658 -7.01402 -7.01343 -7.01237 -6.99865 -6.99830 -0.88039 -0.84380 -0.81479 -0.80961 -0.77367 -0.76353 -0.71903 -0.70089 -0.68860 -0.67757 -0.61352 -0.58633 -0.56795 -0.55151 -0.52917 -0.49205 -0.48077 -0.46325 -0.44280 -0.43346 -0.43031 -0.41422 -0.41092 -0.40506 -0.39369 -0.38993 -0.37035 -0.35771 -0.34916 -0.34387 -0.34295 -0.33232 -0.32411 -0.30188 -0.29318 -0.28688 -0.28646 -0.27473 -0.26002 -0.25032 -0.23446 -0.23257 -0.21219 -0.11788 -0.07151 -0.05699 -0.05194 -0.04969 -0.02313 -0.01410 -0.01215 0.07508 0.08684 0.09609 0.10816 0.11015 0.12323 0.12838 0.12961 0.13828 0.14592 0.15991 0.16769 0.18230 0.19490 0.20081 0.22539 0.22991 0.24460 0.25019 0.25975 0.26944 0.27210 0.28293 0.29523 0.30795 0.30934 0.31790 0.32344 0.32931 0.33069 0.33290 0.34168 0.35219 0.35574 0.36063 0.36478 0.37120 0.37721 0.37903 0.38572 0.39142 0.39629 0.39836 0.40197 0.41685 0.41842 0.43352 0.45093 0.46225 0.47011 0.48477 0.50290 0.50587 0.51881 0.52664 0.55418 0.56674 0.58320 0.58808 0.60309 0.60800 0.61824 0.62793 0.63677 0.65034 0.66363 0.67341 0.68664 0.69044 0.69212 0.69887 0.72996 0.74357 0.75945 0.77970 0.81192 0.85080 0.87595 0.88717 0.90757 0.91332 0.94968 0.95374 0.96418 0.97160 0.99020 1.02549 1.04019 1.06712 1.09255 1.11081 1.13601 1.15639 1.20843 1.22019 1.25898 1.27114 1.29916 1.41326 1.43491 1.49892 5.85167 5.86188 5.87072 5.88319 5.88870 5.89439 5.90298 5.90604 5.91627 8.76388 8.81161 8.84222 22.22780 22.29980 22.47294 22.51042 22.53713 22.54808 22.56971 22.62120 22.64683 22.65925 22.67358 22.74711 22.75346 31.53756 217.65952 217.71446 217.75299 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 Cl Cl N C C C C C C C C C C C C C H H H H H H H H -0.039102 -0.029923 -0.063323 -0.086162 0.537638 0.282772 -0.278707 -0.353243 -0.350694 -0.217913 -0.214615 -0.301424 -0.381700 -0.094419 -0.082936 -0.181238 -0.253801 0.290182 0.245639 0.284953 0.263543 0.269409 0.258269 0.236836 0.259961 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 Cl Cl Cl N C C C C C C C C C C C C C -0.039102 -0.029923 -0.063323 -0.086162 0.537638 0.282772 -0.278707 -0.063061 -0.105055 0.067040 0.048927 -0.032015 -0.123431 -0.094419 -0.082936 0.055597 0.006160 0.00000 -5.73324120e-02 -7.15454705e-01 2.29652941e-01 3.68867804e+02 -2.11575392e+00 1.81837326e+02 9.94958117e+00 -4.60089456e+00 7.54311549e+01 -0.0023 -0.0011 0.0010 1.0028 2.2727 5.3001 17.9528 38.9490 43.9446 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 17.9433 38.9415 43.9415 97.5499 125.3255 158.1958 169.2048 174.2979 187.5628 225.7243 253.5037 284.3875 340.6194 367.0567 379.3841 399.8433 427.7073 440.5442 455.6682 506.3624 550.1535 577.8304 587.3883 647.1768 673.0015 682.9328 717.7266 734.8355 788.6713 839.3419 841.4352 866.6536 867.3822 879.9519 904.8572 975.3027 977.5243 981.4592 994.5806 1023.5909 1065.6688 1079.9423 1089.2542 1129.5087 1164.8866 1182.0498 1229.1284 1263.6837 1288.3530 1339.4461 1365.9555 1375.2359 1394.3668 1415.9034 1449.0576 1466.9527 1552.4831 1558.7063 1575.4595 1596.2420 1612.0541 3008.4008 3146.1933 3156.6988 3159.8858 3170.2491 3179.3159 3181.1758 3185.4745 12.6695 9.1379 8.0343 7.3033 9.8827 4.8181 6.1716 7.2147 5.7530 9.0365 5.3106 6.3678 4.7514 8.7315 11.5021 8.0165 6.5103 3.1395 3.4323 5.7731 4.7042 4.9084 7.9157 7.2135 7.6958 2.2837 3.6927 7.2108 1.4175 1.4312 3.4495 1.4294 2.4764 2.4650 1.4652 1.9109 1.4950 2.2928 1.5070 3.7928 2.0003 2.4899 1.5573 1.5313 1.2859 2.0721 1.6791 1.6057 1.3476 2.7595 6.1990 2.1395 4.1802 3.3897 2.4202 2.8149 8.6609 6.2037 6.4833 7.5908 6.8959 1.0875 1.0875 1.0891 1.0921 1.0930 1.0966 1.0990 1.0939 0.0024 0.0082 0.0091 0.0409 0.0915 0.0710 0.1041 0.1291 0.1192 0.2713 0.2011 0.3034 0.3248 0.6931 0.9754 0.7551 0.7017 0.3590 0.4199 0.8721 0.8389 0.9656 1.6091 1.7801 2.0537 0.6276 1.1208 2.2941 0.5195 0.5940 1.4390 0.6326 1.0977 1.1246 0.7068 1.0709 0.8417 1.3012 0.8783 2.3414 1.3384 1.7109 1.0886 1.1510 1.0280 1.7058 1.4946 1.5107 1.3179 2.9170 6.8147 2.3841 4.7885 4.0039 2.9942 3.5690 12.2990 8.8803 9.4812 11.3956 10.5585 5.7988 6.3424 6.3940 6.4245 6.4724 6.5306 6.5525 6.5402 0.1366 0.0532 0.2775 1.8356 0.8343 1.9659 2.1039 1.8528 3.7056 0.5957 8.0361 4.2066 1.1754 12.0391 9.3812 7.0995 15.5209 2.5716 16.0583 2.6130 8.5830 2.5464 3.3949 1.5255 10.6471 22.9937 4.1616 71.9321 48.0855 29.0992 19.9785 12.5126 81.8159 46.2113 5.8788 8.9856 2.0078 2.2350 9.8839 42.3878 20.5586 56.4646 17.1777 22.5037 1.4332 5.3932 3.5603 34.5770 5.6417 24.6817 0.3403 7.6719 31.3972 11.6657 6.6734 124.3580 40.8809 77.0366 190.2114 25.9508 5.7269 29.7560 10.5737 0.4076 0.7128 3.1737 2.9598 8.4837 0.7946 17 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.03 -0.06 0.31 0.03 0.04 -0.21 -0.04 -0.08 -0.32 0.01 0.00 0.11 0.01 0.00 0.05 0.00 0.01 0.11 0.00 -0.02 0.12 0.02 0.03 -0.07 0.00 0.00 0.10 0.00 -0.01 0.04 0.03 0.04 -0.15 -0.02 -0.04 -0.06 0.02 0.08 0.26 0.02 0.02 -0.10 -0.02 -0.01 -0.08 0.02 0.12 0.24 0.01 0.07 0.06 0.03 0.04 -0.12 0.00 -0.01 0.10 -0.01 -0.02 0.09 0.04 0.06 -0.26 -0.04 -0.10 -0.18 0.04 0.11 0.39 0.04 0.18 0.36 0.01 0.09 0.04 -0.12 0.04 0.07 -0.02 -0.14 0.17 0.20 -0.12 0.00 0.00 0.13 -0.14 -0.01 0.10 -0.17 -0.01 0.09 -0.07 -0.06 0.04 -0.03 0.04 0.10 -0.24 -0.01 0.14 -0.18 -0.06 -0.03 0.06 0.04 0.03 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