Gaussian 09 GINC-KIMIK2030 CBGUSER 000278023 EM64L-G09RevD.01 25-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 297.0719999999998 0 1 AuxInfo=1/0/N:20,13,16,11,18,10,15,9,14,12,7,19,17,6,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s15;s16;s2s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2844.inp" -scrdir="/scratch/" chk=000278023.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 000278023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 20 20 20 17 19 7 13 8 33 6 14 8 10 9 11 9 21 11 22 23 14 15 16 20 24 25 26 17 27 18 28 19 19 29 30 31 32 1.7149 1.7132 1.3635 1.4688 1.3581 1.0083 1.4135 1.297 1.4311 1.4073 1.404 1.4115 1.3962 1.0884 1.3901 1.092 1.0834 1.4815 1.4057 1.4057 1.5146 1.1033 1.1033 1.1008 1.3953 1.0909 1.3966 1.0925 1.4007 1.3976 1.0914 1.096 1.0997 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 8 6 5 5 8 3 3 9 4 4 6 7 7 8 6 6 11 7 7 10 14 14 15 3 3 3 20 20 24 5 5 12 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 13 13 13 30 30 31 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 33 14 8 10 10 9 11 11 6 9 9 8 21 21 11 22 22 10 23 23 15 16 16 20 24 25 24 25 25 12 26 26 17 27 27 18 28 28 15 19 19 19 29 29 17 18 18 30 31 32 31 32 32 118.7476 111.6426 123.1806 114.6309 127.3663 117.9988 113.0623 125.0774 121.8603 122.3835 115.9594 121.6569 118.0699 120.9961 120.934 121.4893 119.3126 119.1977 118.9247 121.2511 119.8241 118.5702 121.4937 119.9332 102.8492 108.2564 108.263 112.9831 112.9886 110.9826 118.9773 126.3693 114.6523 119.2817 120.81 119.9066 120.4844 119.5728 119.9427 119.5271 119.8593 120.6136 119.4207 120.4908 120.0884 119.979 119.7549 120.2661 111.4383 111.3531 111.3273 108.0772 108.0662 106.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 7 7 7 33 33 14 14 6 6 5 5 10 10 5 5 8 8 3 3 11 11 3 3 9 9 4 4 6 6 6 6 22 22 15 15 16 16 14 14 16 16 14 14 15 15 3 3 3 24 24 24 25 25 25 12 12 27 27 12 12 28 28 1 1 15 15 16 16 29 29 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 13 8 8 6 6 14 14 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 11 20 24 25 6 9 8 10 12 26 4 9 4 9 11 22 11 22 8 21 8 21 10 23 10 23 7 21 7 21 7 23 7 23 5 26 5 26 17 27 17 27 18 28 18 28 30 31 32 30 31 32 30 31 32 1 19 1 19 19 29 19 29 2 18 2 18 2 17 2 17 179.9349 -0.0773 -179.9948 -60.1958 60.1969 0.1272 -179.7042 -175.5286 5.2194 -179.9022 0.5003 0.8473 -179.3307 -179.826 -0.0041 179.181 -0.6132 -0.0489 -179.8431 179.9674 -0.0528 -0.0209 179.9589 179.9832 -0.0741 -0.0299 179.9127 179.8705 -0.1093 0.0378 -179.942 0.0655 -179.878 179.8599 -0.0836 -150.9474 28.696 29.674 -150.6826 -179.5168 0.9512 -0.1282 -179.6603 179.3681 -0.7459 -0.0021 179.8838 179.6699 -59.5698 58.9413 63.1978 -176.0419 -57.5308 -63.8475 56.9128 175.4239 -179.8615 0.1936 -0.3251 179.73 0.0683 -179.9783 -179.8172 0.1362 -0.1174 179.9266 179.8274 -0.1286 -179.9599 -0.0038 0.0866 -179.9574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59797 LenC2= 9184 LenP2D= 28856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.03D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00574 0.00710 0.00820 0.01708 0.01791 0.01821 0.01977 0.01990 0.02019 0.02029 0.02061 0.02074 0.02081 0.02086 0.02099 0.02100 0.02105 0.02115 0.02119 0.02126 0.02137 0.02171 0.02197 0.02913 0.04236 0.05492 0.05690 0.05790 0.05819 0.11036 0.13473 0.15357 0.15955 0.15994 0.16000 0.16000 0.16000 0.16009 0.16033 0.16083 0.16123 0.18016 0.21649 0.22064 0.22523 0.22665 0.23426 0.23792 0.24184 0.24545 0.24664 0.24771 0.24999 0.25003 0.25242 0.26216 0.27038 0.29452 0.31097 0.31741 0.33326 0.33344 0.33633 0.33711 0.33795 0.34150 0.34225 0.34553 0.34597 0.34667 0.34696 0.34763 0.35046 0.35766 0.36747 0.41090 0.41575 0.41605 0.41944 0.43156 0.44555 0.44972 0.45194 0.45501 0.45835 0.46037 0.46708 0.47658 0.49726 0.54097 0.57224 0.68887 RFO step: Lambda=-1.09980629D-07. 1 2 0.00069847 0.00000023 0.00000024 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.42342 3.41504 2.63933 2.79652 2.61375 1.91051 2.66219 2.48220 2.72402 2.68101 2.67301 2.69809 2.65083 2.06349 2.65658 2.07108 2.06532 2.77383 2.68747 2.69218 2.88323 2.09565 2.09567 2.09310 2.65779 2.06999 2.65390 2.06584 2.66757 2.67378 2.06716 2.08841 2.08468 2.08464 2.06695 1.81823 2.18317 1.96786 2.24971 2.06561 2.00845 2.16317 2.11157 2.05640 2.10816 2.11862 2.07516 2.09861 2.10941 2.11135 2.09897 2.07287 2.08406 2.11159 2.08753 2.07370 2.13807 2.07141 1.86150 1.90725 1.90748 1.94376 1.94391 1.89925 2.13683 2.13160 2.01476 2.10442 2.09890 2.07987 2.10456 2.07822 2.10040 2.06904 2.11588 2.09826 2.09742 2.10874 2.07703 2.12025 2.07264 2.09030 1.92047 1.93183 1.93177 1.89398 1.89394 1.89086 3.13916 -0.00217 -3.14084 -1.03768 1.03889 0.00151 -3.14005 3.13494 -0.00835 3.13963 -0.00202 -0.00069 3.14088 -3.14078 0.00079 -3.14037 0.00025 -0.00056 3.14006 3.14142 -0.00056 -0.00043 3.14078 -3.14122 0.00084 0.00065 -3.14048 3.14126 0.00006 -0.00030 -3.14151 -0.00014 3.14100 -3.14078 0.00036 3.13909 -0.00245 -0.00317 3.13847 3.14118 -0.00034 0.00023 -3.14128 -3.14078 -0.00003 0.00014 3.14090 -3.14060 -1.04734 1.04940 1.06301 -3.12690 -1.03017 -1.06068 1.03259 3.12932 3.14139 -0.00050 -0.00028 3.14101 -0.00025 3.14075 -3.14099 0.00000 0.00082 -3.14151 -3.14047 0.00039 3.14086 -0.00002 -0.00014 -3.14102 0.00009 0.00011 0.00006 0.00001 0.00001 0.00004 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00007 -0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00025 0.00005 0.00000 0.00006 0.00004 0.00001 0.00003 0.00004 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00003 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00012 -0.00028 -0.00005 0.00012 -0.00011 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00005 0.00006 -0.00012 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 0.00004 -0.00010 0.00000 0.00001 0.00001 0.00001 0.00007 0.00011 0.00009 -0.00015 -0.00013 -0.00020 -0.00008 -0.00006 0.00034 0.00038 0.00038 0.00024 0.00008 0.00006 0.00004 0.00002 -0.00007 0.00002 -0.00002 0.00006 -0.00007 -0.00007 -0.00005 -0.00005 0.00007 0.00006 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00009 -0.00008 0.00067 0.00080 0.00072 0.00085 -0.00006 -0.00001 -0.00011 -0.00006 0.00002 0.00019 0.00008 0.00024 -0.00003 -0.00008 0.00002 -0.00002 -0.00007 0.00003 0.00002 -0.00003 0.00007 0.00011 0.00008 0.00006 0.00003 -0.00002 0.00016 -0.00019 -0.00002 -0.00008 -0.00005 -0.00005 -0.00002 0.00002 -0.00001 -0.00015 -0.00018 0.00023 0.00028 0.00011 0.00002 0.00006 0.00011 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00013 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00025 -0.00013 0.00001 -0.00002 0.00005 -0.00003 -0.00017 0.00018 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00000 0.00009 0.00002 -0.00008 -0.00006 0.00003 -0.00004 -0.00001 0.00005 -0.00009 0.00001 0.00007 0.00003 -0.00007 0.00003 -0.00006 0.00000 0.00005 -0.00010 0.00003 0.00007 -0.00003 -0.00005 0.00008 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00032 0.00042 -0.00058 -0.00063 -0.00052 0.00043 0.00043 -0.00082 -0.00094 -0.00025 -0.00043 0.00014 0.00014 0.00025 0.00024 -0.00001 -0.00013 -0.00014 -0.00025 0.00013 -0.00001 0.00003 -0.00011 -0.00004 0.00015 0.00007 0.00026 -0.00020 -0.00005 -0.00019 -0.00005 -0.00001 -0.00020 0.00010 -0.00009 -0.00075 -0.00058 -0.00078 -0.00061 -0.00002 -0.00008 0.00001 -0.00005 0.00003 -0.00016 0.00000 -0.00019 0.00009 0.00007 0.00012 0.00002 0.00000 0.00005 0.00008 0.00005 0.00011 -0.00005 -0.00004 0.00000 0.00002 0.00003 -0.00014 0.00022 0.00005 0.00009 0.00008 0.00007 0.00006 -0.00007 -0.00005 0.00009 0.00011 0.00045 0.00053 0.00016 0.00002 0.00012 0.00014 -0.00002 0.00005 0.00000 0.00001 -0.00006 0.00001 -0.00006 0.00000 -0.00001 -0.00002 -0.00004 -0.00013 0.00001 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00007 -0.00002 0.00000 -0.00001 -0.00017 -0.00007 -0.00002 0.00001 -0.00004 -0.00004 0.00014 -0.00041 -0.00005 0.00010 -0.00005 -0.00004 -0.00015 0.00015 0.00000 -0.00002 -0.00003 0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00007 0.00002 0.00004 0.00006 0.00003 -0.00006 -0.00004 -0.00002 0.00002 -0.00012 0.00010 -0.00011 0.00003 0.00007 0.00003 -0.00007 0.00004 -0.00007 0.00000 0.00007 -0.00013 0.00007 0.00006 -0.00005 -0.00007 0.00012 -0.00011 0.00001 0.00002 -0.00001 -0.00001 0.00010 0.00043 0.00051 -0.00073 -0.00075 -0.00073 0.00035 0.00037 -0.00048 -0.00056 0.00013 -0.00020 0.00022 0.00019 0.00029 0.00026 -0.00008 -0.00011 -0.00016 -0.00019 0.00006 -0.00008 -0.00001 -0.00016 0.00003 0.00021 0.00011 0.00029 -0.00020 -0.00006 -0.00018 -0.00003 -0.00002 -0.00020 0.00001 -0.00017 -0.00008 0.00022 -0.00006 0.00024 -0.00008 -0.00009 -0.00010 -0.00011 0.00005 0.00003 0.00007 0.00005 0.00006 -0.00001 0.00014 0.00001 -0.00007 0.00008 0.00010 0.00003 0.00017 0.00005 0.00004 0.00006 0.00005 0.00001 0.00002 0.00003 0.00004 0.00001 0.00003 0.00002 0.00004 -0.00005 -0.00007 -0.00006 -0.00007 3.42387 3.41557 2.63950 2.79653 2.61387 1.91065 2.66217 2.48226 2.72402 2.68102 2.67294 2.69810 2.65077 2.06349 2.65656 2.07106 2.06528 2.77370 2.68747 2.69225 2.88323 2.09566 2.09567 2.09309 2.65772 2.06997 2.65390 2.06583 2.66740 2.67371 2.06714 2.08842 2.08464 2.08460 2.06708 1.81782 2.18313 1.96796 2.24966 2.06556 2.00830 2.16332 2.11157 2.05638 2.10814 2.11867 2.07515 2.09867 2.10937 2.11134 2.09899 2.07285 2.08408 2.11161 2.08750 2.07375 2.13800 2.07143 1.86154 1.90731 1.90751 1.94370 1.94387 1.89923 2.13686 2.13147 2.01486 2.10431 2.09893 2.07994 2.10459 2.07815 2.10044 2.06897 2.11588 2.09833 2.09729 2.10880 2.07710 2.12020 2.07257 2.09042 1.92036 1.93184 1.93179 1.89397 1.89393 1.89096 3.13959 -0.00166 -3.14157 -1.03843 1.03817 0.00186 -3.13968 3.13447 -0.00891 3.13976 -0.00222 -0.00047 3.14107 -3.14049 0.00105 -3.14045 0.00015 -0.00072 3.13987 3.14148 -0.00064 -0.00044 3.14062 -3.14118 0.00105 0.00076 -3.14019 3.14106 0.00000 -0.00048 -3.14154 -0.00016 3.14080 -3.14077 0.00019 3.13901 -0.00223 -0.00324 3.13871 3.14110 -0.00043 0.00013 -3.14139 -3.14073 0.00001 0.00022 3.14095 -3.14054 -1.04735 1.04953 1.06302 -3.12697 -1.03009 -1.06057 1.03262 3.12950 3.14144 -0.00046 -0.00021 3.14107 -0.00024 3.14076 -3.14096 0.00004 0.00083 -3.14148 -3.14045 0.00043 3.14081 -0.00009 -0.00020 -3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.002587 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282934e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 20 20 20 17 19 7 13 8 33 6 14 8 10 9 11 9 21 11 22 23 14 15 16 20 24 25 26 17 27 18 28 19 19 29 30 31 32 1.8116 1.8072 1.3967 1.4799 1.3831 1.011 1.4088 1.3135 1.4415 1.4187 1.4145 1.4278 1.4028 1.092 1.4058 1.096 1.0929 1.4678 1.4221 1.4246 1.5257 1.109 1.109 1.1076 1.4064 1.0954 1.4044 1.0932 1.4116 1.4149 1.0939 1.1051 1.1032 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 8 6 5 5 8 3 3 9 4 4 6 7 7 8 6 6 11 7 7 10 14 14 15 3 3 3 20 20 24 5 5 12 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 13 13 13 30 30 31 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 33 14 8 10 10 9 11 11 6 9 9 8 21 21 11 22 22 10 23 23 15 16 16 20 24 25 24 25 25 12 26 26 17 27 27 18 28 28 15 19 19 19 29 29 17 18 18 30 31 32 31 32 32 118.4274 104.1769 125.0867 112.7503 128.8991 118.3505 115.0754 123.9406 120.9839 117.823 120.7889 121.3881 118.8979 120.2417 120.8604 120.9715 120.262 118.7665 119.408 120.9852 119.6069 118.8144 122.5026 118.683 106.6561 109.2775 109.2907 111.3693 111.3776 108.819 122.4315 122.1314 115.4371 120.5744 120.258 119.1676 120.5825 119.0733 120.3442 118.5475 121.2308 120.2217 120.173 120.8217 119.0053 121.4811 118.7534 119.7654 110.0346 110.6858 110.6821 108.5168 108.515 108.3385 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 7 7 7 33 33 14 14 6 6 5 5 10 10 5 5 8 8 3 3 11 11 3 3 9 9 4 4 6 6 6 6 22 22 15 15 16 16 14 14 16 16 14 14 15 15 3 3 3 24 24 24 25 25 25 12 12 27 27 12 12 28 28 1 1 15 15 16 16 29 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 13 8 8 6 6 14 14 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 11 20 24 25 6 9 8 10 12 26 4 9 4 9 11 22 11 22 8 21 8 21 10 23 10 23 7 21 7 21 7 23 7 23 5 26 5 26 17 27 17 27 18 28 18 28 30 31 32 30 31 32 30 31 32 1 19 1 19 19 29 19 29 2 18 2 18 2 17 2 179.8608 -0.1243 -179.9566 -59.4547 59.5243 0.0867 -179.9117 179.6191 -0.4783 179.8877 -0.1157 -0.0394 179.959 -179.9533 0.0452 -179.9298 0.0144 -0.0319 179.9124 179.99 -0.0321 -0.0244 179.9535 -179.9784 0.048 0.0373 -179.9363 179.9811 0.0033 -0.0172 -179.995 -0.0082 179.9658 -179.9533 0.0207 179.8566 -0.1402 -0.1819 179.8214 179.9762 -0.0193 0.0132 -179.9823 -179.9534 -0.0015 0.0082 179.9601 -179.9432 -60.0079 60.126 60.9062 -179.1584 -59.0245 -60.7722 59.1631 179.297 179.9885 -0.0286 -0.016 179.9669 -0.0142 179.9515 -179.9654 0.0002 0.0468 -179.9951 -179.9356 0.0225 179.9581 -0.0012 -0.0082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:20,13,16,11,18,10,15,9,14,12,7,19,17,6,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s15;s16;s2s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110562 0.000000 11.506634 12.302472 0.000000 8.669281 8.576197 4.642965 0.000000 6.275682 6.732862 5.569618 2.751106 0.000000 7.498685 8.139109 4.167429 2.444229 1.413522 0.000000 10.166807 10.946574 1.363511 3.616745 4.215267 2.808040 0.000000 8.612699 8.939027 3.594099 1.358060 2.394223 1.431111 2.401159 0.000000 9.888635 10.328109 2.308762 2.335316 3.700852 2.468766 1.404042 1.396201 0.000000 7.925220 8.966530 3.696305 3.695489 2.528428 1.407262 2.412996 2.432976 2.825043 0.000000 9.280924 10.344120 2.462428 4.163252 3.778577 2.440541 1.411499 2.806277 2.460864 1.390062 0.000000 3.995301 4.509364 7.884644 4.859766 2.395552 3.730994 6.521207 4.774752 6.095797 4.458117 5.838483 0.000000 12.130977 13.189249 1.468779 5.998036 6.515382 5.107354 2.437802 4.835739 3.676718 4.272432 2.884138 8.696504 0.000000 5.170301 5.990543 6.471765 4.041403 1.296979 2.384715 5.110863 3.617115 4.835977 2.979284 4.362864 1.481478 7.229838 0.000000 2.691888 4.001581 8.887181 6.126115 3.605623 4.827384 7.534300 5.968061 7.239498 5.326848 6.705391 1.405737 9.577650 2.482497 0.000000 4.504508 3.989704 8.414879 4.788635 2.906884 4.299282 7.073344 5.043000 6.421303 5.279076 6.601216 1.405675 9.371575 2.519224 2.433935 0.000000 1.714934 2.700934 10.203050 7.104132 4.774780 6.085990 8.844093 7.127574 8.451431 6.683759 8.067693 2.416918 10.940995 3.763225 1.395265 2.789586 0.000000 4.001850 2.695323 9.800931 6.000908 4.283375 5.685392 8.461877 6.382971 7.770638 6.652542 7.987417 2.432715 10.766375 3.798131 2.815644 1.396564 2.426626 0.000000 2.700894 1.713177 10.614270 7.054217 5.048817 6.447214 9.255068 7.307534 8.686174 7.253521 8.631757 2.796195 11.480531 4.277445 2.428826 2.412711 1.400696 1.397585 0.000000 13.584969 14.556382 2.332584 6.933715 7.836648 6.423781 3.633043 5.926379 4.615711 5.721408 4.346976 10.091080 1.514649 8.641222 11.015535 10.690460 12.366384 12.083094 12.855799 0.000000 10.751888 11.007668 2.519267 2.566295 4.561244 3.457813 2.174797 2.167064 1.088359 3.913385 3.447658 6.937957 3.987661 5.768433 8.123471 7.121468 9.277570 8.423045 9.412882 4.592995 0.000000 7.322962 8.636571 4.597972 4.596052 2.804989 2.162721 3.402699 3.426504 3.916986 1.091951 2.146054 4.183988 4.932662 2.750936 4.837646 5.198010 6.217705 6.507695 6.936852 6.433637 5.005320 0.000000 9.744158 11.029656 2.763637 5.246514 4.667359 3.416964 2.180047 3.889630 3.443560 2.145657 1.083355 6.530552 2.592772 5.053401 7.264345 7.401384 8.648739 8.769082 9.319431 4.105674 4.345278 2.461574 0.000000 11.773051 13.056903 2.095186 6.242401 6.489515 5.118316 2.717274 5.026060 4.008356 4.160386 2.830555 8.560644 1.103273 7.088334 9.313146 9.368525 10.694956 10.747938 11.347464 2.194617 4.448942 4.694672 2.361166 0.000000 12.003996 13.053395 2.095257 6.244013 6.485214 5.118322 2.717377 5.026502 4.009130 4.160047 2.829648 8.568878 1.103253 7.105231 9.451162 9.241280 10.811236 10.633327 11.347128 2.194669 4.450402 4.693002 2.358074 1.818266 0.000000 5.207761 6.510833 6.464216 4.824176 2.141779 2.739467 5.144145 4.137194 5.167906 2.782258 4.139008 2.183359 7.010837 1.100818 2.680581 3.418235 4.052832 4.581487 4.828574 8.484287 6.188777 2.168971 4.619702 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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1.00966 1.09071 0.91773 1.78396 1.80294 1.80202 0.22818 0.22678 0.22750 0.69199 0.93225 0.91295 0.53028 0.90878 0.94965 1.13230 0.85934 0.94504 0.89793 1.02398 1.18053 1.24457 0.19431 0.35051 0.41397 1.13225 0.85949 0.94566 0.89018 1.07352 1.16663 1.23423 0.26545 0.39119 0.45608 1.15964 0.83041 0.87476 0.73118 0.95695 1.07263 0.92711 -0.01372 0.27872 0.28079 1.17423 0.81411 0.75313 0.34622 0.83720 0.90369 0.88849 -0.02427 0.05932 0.14292 1.17443 0.81398 0.78194 0.27076 0.78119 0.91319 0.85715 -0.04329 -0.02455 0.08632 1.17443 0.81385 0.77776 0.31489 0.94431 0.79820 0.80193 -0.03104 0.08363 0.13574 1.17423 0.81408 0.74329 0.55582 0.91283 0.89339 0.86347 0.13928 0.19377 0.22423 1.17433 0.81400 0.75049 0.53156 0.93249 0.87383 0.82717 0.05222 0.12599 0.18960 1.17424 0.81410 0.74132 0.53293 0.91858 0.89123 0.85885 0.04147 0.19379 0.23369 1.17435 0.81388 0.75911 0.41076 0.91428 0.92287 0.77672 -0.15333 -0.28876 0.20685 1.17441 0.81418 0.75095 0.60756 0.85657 0.82718 0.90641 0.05385 0.11042 0.14726 1.17436 0.81404 0.76466 0.54186 0.90430 0.89224 0.80252 0.03833 0.23084 0.20323 1.17433 0.81398 0.74968 0.53589 0.90414 0.95112 0.77999 0.03300 0.19785 0.22828 1.17436 0.81401 0.75418 0.54479 0.93338 0.93387 0.75704 0.12642 0.12458 0.22447 1.17432 0.81389 0.74519 0.62967 0.89823 0.86085 0.85514 0.00795 -0.11528 0.24535 1.17436 0.81405 0.75365 0.50230 0.91877 0.93790 0.77178 -0.03411 0.13259 0.22763 1.17432 0.81392 0.74828 0.61291 0.81713 0.94192 0.85393 -0.02597 -0.04356 0.24444 1.17419 0.81431 0.72615 0.68525 0.86750 0.93077 0.93319 0.12419 0.21693 0.22277 0.50819 0.20956 0.51853 0.25219 0.52001 0.22947 0.51666 0.27001 0.51667 0.27000 0.51793 0.27011 0.51290 0.22529 0.51256 0.22399 0.51254 0.22819 0.51141 0.27882 0.50940 0.25419 0.50929 0.25406 0.45969 0.16620 3.1849 2.1858 2.0924 4.3931 -129.0069 -123.0405 -132.9050 15.9151 6.9427 2.6607 -0.6894 5.2770 -4.5875 15.9151 6.9427 2.6607 504.9646 -42.9126 0.1687 73.8034 18.9856 27.4648 85.1562 -9.3667 7.6261 3.8479 -15894.6241 -1167.8987 -363.1527 327.8128 296.7603 -42.1219 -141.7718 129.4877 -149.2333 -2784.5833 -2781.7606 -265.8306 -10.7913 60.8310 -28.3267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:20,13,16,11,18,10,15,9,14,12,7,19,17,6,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s15;s16;s2s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294644 0.000000 11.734277 12.550747 0.000000 8.854859 8.611230 4.794093 0.000000 6.475099 6.925892 5.624865 2.632947 0.000000 7.663760 8.324745 4.231515 2.419117 1.408770 0.000000 10.361969 11.160168 1.396675 3.700861 4.235565 2.837098 0.000000 8.847829 9.110273 3.663493 1.383139 2.373427 1.441489 2.426160 0.000000 10.121632 10.507387 2.371930 2.422209 3.689809 2.480308 1.414495 1.402757 0.000000 8.018253 9.169210 3.752068 3.705623 2.550992 1.418732 2.446615 2.456211 2.846255 0.000000 9.399872 10.559291 2.493191 4.210069 3.802581 2.458010 1.427768 2.827393 2.473592 1.405800 0.000000 4.111198 4.647212 7.988741 4.747761 2.438837 3.767117 6.592065 4.795108 6.128626 4.522018 5.914126 0.000000 12.281081 13.423886 1.479854 6.134185 6.559459 5.154012 2.471541 4.896299 3.736735 4.305768 2.900681 8.789656 0.000000 5.252862 6.114760 6.582986 3.931236 1.313526 2.416055 5.189356 3.631144 4.869688 3.054852 4.450118 1.467848 7.333555 0.000000 2.774018 4.120882 9.033977 6.142985 3.702871 4.903705 7.648008 6.074595 7.351058 5.380359 6.783386 1.422145 9.683767 2.487832 0.000000 4.632922 4.095346 8.523115 4.566175 2.939262 4.345138 7.147702 5.018723 6.418765 5.397173 6.719597 1.424641 9.498406 2.536039 2.448867 0.000000 1.811595 2.814757 10.367611 7.134887 4.891564 6.182611 8.974642 7.251795 8.580046 6.758753 8.164212 2.456699 11.064515 3.785382 1.406441 2.821584 0.000000 4.127494 2.779886 9.924509 5.833467 4.341634 5.748680 8.551179 6.393157 7.795694 6.770405 8.109588 2.457187 10.901049 3.815782 2.822002 1.404386 2.444938 0.000000 2.815380 1.807159 10.772903 7.009639 5.152962 6.542041 9.379138 7.393318 8.780030 7.362319 8.753595 2.840361 11.622583 4.307702 2.443231 2.443706 1.411616 1.414901 0.000000 13.792681 14.848661 2.410845 7.186457 7.941870 6.533802 3.728675 6.073255 4.769795 5.793976 4.396273 10.234592 1.525738 8.790615 11.173592 10.868947 12.545234 12.273230 13.054748 0.000000 11.022717 11.179028 2.576542 2.682622 4.548625 3.473274 2.179217 2.175200 1.091951 3.938176 3.461891 6.964595 4.054304 5.795320 8.249178 7.087576 9.420468 8.421968 9.502636 4.775980 0.000000 7.357062 8.862682 4.644589 4.600168 2.859612 2.186579 3.435019 3.458206 3.942129 1.095968 2.158779 4.280635 4.949478 2.865555 4.874407 5.383576 6.280185 6.680842 7.067217 6.472677 5.034007 0.000000 9.823849 11.259388 2.779092 5.302928 4.706221 3.443059 2.199925 3.920312 3.465785 2.165382 1.092919 6.624100 2.586913 5.160904 7.335018 7.559143 8.738036 8.924926 9.453998 4.103413 4.368050 2.473200 0.000000 12.002284 13.282310 2.122118 6.369275 6.528755 5.159718 2.757157 5.086187 4.070988 4.184774 2.842749 8.653578 1.108969 7.197744 9.469420 9.440636 10.857273 10.830332 11.481290 2.188777 4.521071 4.697346 2.344126 0.000000 11.998539 13.285221 2.122294 6.371744 6.530075 5.160575 2.757855 5.088023 4.072901 4.184699 2.842244 8.653874 1.108980 7.196724 9.467127 9.444560 10.856138 10.834684 11.483251 2.188889 4.523657 4.697025 2.342382 1.803630 0.000000 5.212327 6.649727 6.541770 4.710934 2.121265 2.720902 5.190649 4.121649 5.172746 2.806941 4.189511 2.185871 7.079856 1.107619 2.640497 3.490972 4.045145 4.642946 4.867962 8.585087 6.191883 2.236237 4.694915 6.858273 6.853995 0.000000 2.876957 4.977983 8.922996 6.606120 4.014805 4.999186 7.571850 6.311300 7.479119 5.180651 6.544805 2.189138 9.413764 2.703034 1.095394 3.447707 2.163249 3.917320 3.429719 10.929646 8.453981 4.480982 6.946917 9.137971 9.132731 2.381993 0.000000 5.726013 4.952037 7.957109 3.667259 2.637323 3.950492 6.623086 4.335372 5.731372 5.188207 6.403624 2.176754 9.049486 2.759084 3.437282 1.093196 3.914761 2.172232 3.436787 10.347204 6.286727 5.397114 7.339298 9.062657 9.068949 3.846571 4.350346 0.000000 4.983139 2.883768 10.472333 6.091117 5.026701 6.403930 9.130786 6.850587 8.243370 7.541115 8.829240 3.453320 11.540655 4.710065 3.915772 2.177880 3.429776 1.093896 2.167842 12.857939 8.754963 7.561407 9.706445 11.516374 11.522887 5.620056 5.011014 2.517142 0.000000 14.334834 15.580854 3.384378 8.177483 8.728258 7.323001 4.601289 7.004589 5.755404 6.433032 5.029887 10.940265 2.168991 9.478806 11.790561 11.667304 13.181629 13.069776 13.777273 1.105138 5.843503 6.977792 4.517914 2.535869 2.535134 9.165076 11.458538 11.210163 13.706109 0.000000 14.150939 15.080162 2.661954 7.218589 8.177124 6.787768 3.993764 6.199676 4.861782 6.171322 4.816293 10.509077 2.175768 9.089745 11.500510 11.068312 12.852279 12.465809 13.300595 1.103164 4.722968 6.914703 4.648284 3.105346 2.533723 8.955168 11.309787 10.493579 13.003171 1.792390 0.000000 14.154153 15.078140 2.662872 7.217711 8.176701 6.787733 3.994065 6.199228 4.861423 6.171581 4.816746 10.509266 2.175706 9.090920 11.502604 11.065672 12.853505 12.462741 13.299407 1.103145 4.722158 6.914842 4.648841 2.532654 3.105390 8.958531 11.314005 10.489050 12.998278 1.792355 1.788764 0.000000 7.905477 7.601541 5.547159 1.010996 1.974104 2.322319 4.327820 1.902667 3.208137 3.734920 4.544915 3.817745 6.798709 3.179852 5.231283 3.557093 6.163101 4.824901 6.000769 7.957633 3.639868 4.447815 5.614517 6.951568 6.954179 4.093087 5.778213 2.662947 5.115219 8.903824 8.037146 8.036024 0.000000 0.9360253 0.0765105 0.0707939 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11935 NPrTT= 59797 LenC2= 9128 LenP2D= 28594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.23D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1703.15552156032 -1703.22811735082 -0.072595790502 -1703.44294373921 -0.214826388385 -1703.45057342512 -0.007629685916 -1703.48942888732 -0.038855462200 -1703.49106116180 -0.001632274480 -1703.49118488041 -0.000123718607 -1703.49124945678 -0.000064576375 -1703.49125206934 -0.000002612561 -1703.49127123502 -0.000019165675 -1703.49127145144 -0.000000216417 -1703.49127134528 0.000000106156 -1703.49127160339 -0.000000258106 -1703.49127161699 -0.000000013608 -1703.49127161812 -0.000000001121 -1703.49127161816 -0.000000000045 -1703.49127161817 -0.000000000014 -1703.49127162 17 1.698104929195e+03 -7.180747548289e+03 2.194940420108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25305434e+00 8.59950455e-01 8.23219392e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030239869 0.038227557 -0.000494849 -0.046181905 -0.014475769 -0.003186026 0.015788198 -0.000035381 -0.001068456 -0.023622423 -0.019569972 -0.012432523 0.017975895 -0.005759499 -0.003092028 -0.005582415 -0.006802303 -0.002866989 -0.006164352 -0.008333961 -0.005780013 0.005974951 0.004682442 0.002923062 -0.004496998 0.003542480 0.003025898 -0.008125805 0.004341029 0.003246861 0.003405837 0.004197923 0.002507310 0.016484153 0.008981515 0.004185647 0.001135595 -0.007856239 -0.005832038 -0.023962832 -0.002653442 -0.001062941 0.000742646 0.000755618 0.003009048 0.004018351 -0.011279627 -0.002564833 0.021282793 -0.016898298 0.000410005 0.004678104 -0.007478086 -0.000680817 0.025755629 0.003868839 0.001452245 0.009222485 0.002010004 0.000728600 0.001096154 -0.000908901 -0.000739103 -0.000541609 0.002077416 0.001982557 0.003103128 0.004759059 0.003329554 0.001435139 0.004618548 0.002067210 0.001604578 0.003517501 0.003597171 0.004912776 0.004183788 -0.000903359 0.000577453 0.002544904 0.000468026 0.001582298 0.000472174 0.000486638 -0.001618221 -0.001244561 0.000263479 0.003658904 0.004266715 0.002787476 -0.001422090 -0.002013120 0.003017634 -0.001905163 0.002108984 -0.002659336 0.009428611 0.006152663 0.003874890 0.046181905 0.010090764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1703.51130257572 -1703.51131952897 -0.000016953253 -1703.51131945679 0.000000072181 -1703.51131963247 -0.000000175673 -1703.51131965741 -0.000000024943 -1703.51131966001 -0.000000002598 -1703.51131966008 -0.000000000068 -1703.51131966005 0.000000000022 -1703.51131966 8 1.697138943799e+03 -7.131087305194e+03 2.170532437674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719464 -100.718419 -18.801757 -18.784537 -14.025229 -9.990057 -9.989564 -9.979940 -9.974606 -9.966448 -9.960370 -9.945658 -9.944943 -9.940844 -9.939450 -9.932002 -9.926423 -9.917710 -9.906997 -9.900949 -9.198377 -9.197340 -7.024455 -7.023475 -7.010435 -7.009667 -7.009284 -7.008693 -0.978347 -0.973513 -0.871549 -0.842974 -0.789974 -0.785767 -0.775123 -0.720071 -0.706893 -0.691463 -0.686937 -0.664687 -0.611647 -0.587843 -0.580751 -0.570470 -0.544085 -0.522218 -0.503292 -0.483720 -0.478082 -0.459885 -0.439592 -0.437314 -0.433215 -0.428331 -0.406083 -0.405232 -0.400548 -0.389286 -0.381176 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2018-03-25T21:35:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.031370 0.042306 -0.242478 -0.414687 -0.098475 0.104959 0.388896 0.186292 -0.514403 -0.271678 -0.400198 0.463270 -0.248789 -0.366382 -0.368259 -0.387105 -0.115295 -0.198926 -0.137329 -0.695249 0.282245 0.229287 0.250523 0.213325 0.213336 0.211961 0.261813 0.263448 0.259274 0.209777 0.236412 0.236647 0.374114 0.00000 -9.99006 -9.98956 -9.97994 -9.97461 -9.96645 -9.96037 -9.94566 -9.94494 -9.94084 -9.93945 -9.93200 -9.92642 -9.91771 -9.90700 -9.90095 -9.19838 -9.19734 -7.02446 -7.02347 -7.01044 -7.00967 -7.00928 -7.00869 -0.97835 -0.97351 -0.87155 -0.84297 -0.78997 -0.78577 -0.77512 -0.72007 -0.70689 -0.69146 -0.68694 -0.66469 -0.61165 -0.58784 -0.58075 -0.57047 -0.54409 -0.52222 -0.50329 -0.48372 -0.47808 -0.45989 -0.43959 -0.43731 -0.43322 -0.42833 -0.40608 -0.40523 -0.40055 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97483 1.00991 1.09258 0.92326 1.79456 1.79240 1.80035 0.22776 0.22813 0.22783 0.82122 0.79178 0.88923 0.78755 0.75687 0.92633 0.74384 1.22400 0.97483 1.00992 1.09328 0.92158 1.78255 1.80229 1.80245 0.22878 0.22720 0.22762 0.66751 0.91949 0.91652 0.56787 0.92783 0.96161 1.13234 0.85933 0.94634 0.90818 1.01030 1.14211 1.27392 0.21568 0.32278 0.44533 1.13231 0.85942 0.94987 0.90119 1.05802 1.13393 1.26257 0.25089 0.37190 0.49117 1.15959 0.83049 0.86631 0.73786 0.95206 1.11145 0.90073 -0.02339 0.30383 0.30436 1.17425 0.81412 0.75369 0.35174 0.83269 0.91308 0.87262 -0.04706 -0.01319 0.19848 1.17449 0.81400 0.77986 0.30469 0.76615 0.93760 0.81736 -0.03945 -0.08824 0.15084 1.17446 0.81387 0.77536 0.34130 0.93520 0.80524 0.78812 -0.04383 0.06893 0.17605 1.17425 0.81413 0.74246 0.55968 0.90908 0.91189 0.84004 0.13316 0.16845 0.23924 1.17436 0.81403 0.75007 0.54176 0.92427 0.90509 0.78816 0.06738 0.10274 0.21964 1.17428 0.81413 0.74215 0.54386 0.91027 0.90311 0.83184 0.03150 0.15583 0.26365 1.17437 0.81391 0.75897 0.42089 0.91032 0.89574 0.79790 -0.14370 -0.24985 0.12691 1.17443 0.81421 0.74834 0.61043 0.86177 0.78006 0.93742 0.05770 0.09637 0.16526 1.17437 0.81406 0.76323 0.55094 0.90255 0.90300 0.78588 0.03538 0.23457 0.22214 1.17436 0.81398 0.75097 0.54905 0.89889 0.92134 0.79906 0.02096 0.19238 0.22702 1.17438 0.81401 0.75402 0.55785 0.92839 0.90346 0.77974 0.11847 0.14229 0.21089 1.17444 0.81392 0.73949 0.69039 0.87675 0.83421 0.83822 -0.00725 -0.06749 0.18862 1.17439 0.81406 0.75473 0.51792 0.91241 0.91052 0.79181 -0.04240 0.14726 0.21220 1.17446 0.81395 0.74420 0.66385 0.77946 0.91129 0.85333 -0.01423 -0.02310 0.19784 1.17421 0.81433 0.72508 0.69224 0.85690 0.92717 0.93641 0.11811 0.20786 0.23107 0.50662 0.21688 0.51597 0.25476 0.51586 0.23805 0.51466 0.27394 0.51467 0.27401 0.51653 0.27491 0.51003 0.23514 0.51186 0.23008 0.51026 0.22907 0.50733 0.28393 0.50814 0.25742 0.50816 0.25743 0.45828 0.17286 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.012461 0.000806 -0.256320 -0.411265 -0.143288 0.149597 0.382680 0.165304 -0.492368 -0.287496 -0.370615 0.494535 -0.245975 -0.386121 -0.348025 -0.383502 -0.081311 -0.192916 -0.101037 -0.683382 0.276497 0.229278 0.246095 0.211402 0.211325 0.208561 0.254830 0.258062 0.260668 0.208737 0.234439 0.234407 0.368863 0.00000 1.40932622e+00 1.20125334e+00 4.37970823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5821 3.0533 1.1132 4.8367 -130.6461 -125.3188 -133.8035 18.6330 7.6985 3.5381 -0.7233 4.6040 -3.8807 18.6330 7.6985 3.5381 550.9534 -17.8074 -38.6409 83.9435 30.1017 -7.4853 87.5390 -7.7940 -7.0917 -3.0673 -16546.6535 -1253.9783 -381.1025 430.7369 498.7919 -34.7967 -214.7509 278.4177 -237.4981 -2865.6788 -2884.8647 -273.8694 -18.7021 122.1821 -31.5886 0 -1703.5113197 9.401E-9 3.46E-5 -0.5377605,3.4229367,-2.8851763,13.8531434,5.7236413,2.6305279 C01 [X(C15H13Cl2N1O2)] 1.4093262 1.2012533 0.4379708 @ -0.000055848 0.000067441 0.000023800 -0.000110557 -0.000027701 -0.000008621 0.000039796 0.000000099 -0.000017278 0.000059971 -0.000074547 -0.000024755 0.000010337 -0.000005372 0.000009682 -0.000015034 -0.000015340 -0.000005544 -0.000073118 0.000005850 0.000014087 0.000014087 0.000047460 0.000022258 0.000011385 -0.000009789 0.000007362 0.000001146 0.000004963 -0.000003923 -0.000005811 -0.000000910 0.000003706 0.000018479 0.000012297 0.000006427 0.000008839 -0.000012200 0.000006586 -0.000046488 0.000022044 -0.000008642 -0.000020976 0.000036406 0.000012633 -0.000012279 -0.000006474 0.000002865 0.000054613 -0.000136257 -0.000064045 -0.000038488 -0.000021857 -0.000004908 0.000174998 0.000082764 0.000027191 0.000003236 -0.000016740 -0.000006676 -0.000004110 -0.000002953 0.000004839 0.000002009 -0.000001515 -0.000004464 -0.000012918 -0.000008519 -0.000013522 0.000008098 0.000001437 -0.000004246 0.000001884 0.000004073 -0.000004671 0.000007811 -0.000006721 -0.000001523 0.000000618 -0.000008258 -0.000006913 0.000005039 0.000003574 0.000004903 0.000004482 0.000004488 0.000006568 0.000000589 0.000002731 -0.000000535 -0.000002511 0.000012090 0.000000935 -0.000000909 0.000005218 0.000010007 -0.000028371 0.000042217 0.000016419 297.0719999999998 AuxInfo=1/0/N:20,13,16,11,18,10,15,9,14,12,7,19,17,6,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s15;s16;s2s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278023 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:20,13,16,11,18,10,15,9,14,12,7,19,17,6,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s15;s16;s2s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3465.inp" -scrdir="/scratch/" chk=000278023-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 000278023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000043 0.031854 0.009818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.259280e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1559.9045908926 242 556 242 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:20,13,16,11,18,10,15,9,14,12,7,19,17,6,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s15;s16;s2s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294644 0.000000 11.734277 12.550747 0.000000 8.854859 8.611229 4.794093 0.000000 6.475099 6.925892 5.624865 2.632947 0.000000 7.663761 8.324745 4.231515 2.419117 1.408771 0.000000 10.361969 11.160167 1.396676 3.700862 4.235565 2.837097 0.000000 8.847829 9.110273 3.663493 1.383140 2.373427 1.441489 2.426159 0.000000 10.121632 10.507387 2.371930 2.422210 3.689809 2.480308 1.414495 1.402758 0.000000 8.018253 9.169210 3.752069 3.705624 2.550993 1.418732 2.446614 2.456210 2.846255 0.000000 9.399871 10.559290 2.493192 4.210070 3.802581 2.458010 1.427768 2.827393 2.473593 1.405800 0.000000 4.111197 4.647212 7.988742 4.747761 2.438837 3.767118 6.592065 4.795109 6.128627 4.522019 5.914126 0.000000 12.281081 13.423886 1.479854 6.134186 6.559459 5.154012 2.471541 4.896299 3.736734 4.305768 2.900681 8.789657 0.000000 5.252862 6.114760 6.582987 3.931236 1.313526 2.416056 5.189356 3.631144 4.869689 3.054852 4.450118 1.467848 7.333555 0.000000 2.774018 4.120882 9.033977 6.142985 3.702872 4.903706 7.648008 6.074595 7.351058 5.380359 6.783386 1.422145 9.683767 2.487832 0.000000 4.632922 4.095346 8.523116 4.566175 2.939262 4.345138 7.147702 5.018723 6.418765 5.397173 6.719596 1.424640 9.498406 2.536039 2.448867 0.000000 1.811595 2.814756 10.367612 7.134887 4.891564 6.182612 8.974642 7.251796 8.580046 6.758754 8.164212 2.456699 11.064515 3.785382 1.406441 2.821584 0.000000 4.127494 2.779886 9.924509 5.833467 4.341634 5.748680 8.551178 6.393157 7.795694 6.770405 8.109587 2.457186 10.901049 3.815781 2.822001 1.404385 2.444938 0.000000 2.815380 1.807159 10.772904 7.009639 5.152963 6.542042 9.379138 7.393318 8.780030 7.362319 8.753595 2.840361 11.622583 4.307702 2.443232 2.443706 1.411616 1.414901 0.000000 13.792681 14.848661 2.410844 7.186457 7.941870 6.533801 3.728675 6.073255 4.769795 5.793976 4.396272 10.234592 1.525738 8.790615 11.173591 10.868947 12.545234 12.273230 13.054748 0.000000 11.022718 11.179028 2.576543 2.682623 4.548625 3.473274 2.179217 2.175200 1.091951 3.938176 3.461892 6.964596 4.054304 5.795320 8.249178 7.087576 9.420469 8.421968 9.502636 4.775980 0.000000 7.357062 8.862682 4.644589 4.600169 2.859612 2.186580 3.435019 3.458206 3.942129 1.095968 2.158779 4.280636 4.949478 2.865555 4.874407 5.383577 6.280186 6.680842 7.067217 6.472677 5.034008 0.000000 9.823849 11.259387 2.779093 5.302928 4.706221 3.443059 2.199924 3.920311 3.465785 2.165382 1.092919 6.624101 2.586913 5.160904 7.335018 7.559143 8.738037 8.924925 9.453998 4.103413 4.368051 2.473200 0.000000 12.002284 13.282309 2.122119 6.369276 6.528754 5.159717 2.757157 5.086187 4.070987 4.184773 2.842749 8.653578 1.108969 7.197743 9.469419 9.440636 10.857273 10.830331 11.481290 2.188777 4.521072 4.697346 2.344126 0.000000 11.998539 13.285221 2.122294 6.371745 6.530075 5.160575 2.757856 5.088023 4.072901 4.184699 2.842245 8.653875 1.108980 7.196725 9.467127 9.444560 10.856138 10.834684 11.483251 2.188888 4.523658 4.697025 2.342383 1.803630 0.000000 5.212326 6.649727 6.541771 4.710934 2.121266 2.720903 5.190649 4.121649 5.172747 2.806942 4.189511 2.185871 7.079856 1.107618 2.640497 3.490972 4.045145 4.642946 4.867962 8.585087 6.191883 2.236237 4.694915 6.858273 6.853996 0.000000 2.876958 4.977984 8.922996 6.606121 4.014805 4.999187 7.571850 6.311300 7.479119 5.180651 6.544805 2.189138 9.413764 2.703034 1.095394 3.447708 2.163249 3.917320 3.429720 10.929645 8.453981 4.480981 6.946917 9.137971 9.132731 2.381993 0.000000 5.726013 4.952037 7.957109 3.667259 2.637322 3.950491 6.623085 4.335372 5.731372 5.188207 6.403624 2.176754 9.049486 2.759084 3.437281 1.093196 3.914761 2.172232 3.436787 10.347203 6.286728 5.397114 7.339297 9.062656 9.068949 3.846571 4.350346 0.000000 4.983139 2.883769 10.472334 6.091117 5.026700 6.403930 9.130786 6.850587 8.243370 7.541115 8.829239 3.453320 11.540655 4.710065 3.915772 2.177880 3.429777 1.093897 2.167842 12.857939 8.754963 7.561407 9.706445 11.516373 11.522887 5.620056 5.011015 2.517142 0.000000 14.334834 15.580854 3.384378 8.177483 8.728258 7.323001 4.601290 7.004589 5.755404 6.433032 5.029887 10.940265 2.168991 9.478806 11.790561 11.667304 13.181629 13.069776 13.777273 1.105138 5.843503 6.977792 4.517914 2.535869 2.535134 9.165077 11.458538 11.210163 13.706109 0.000000 14.150939 15.080162 2.661953 7.218590 8.177125 6.787768 3.993764 6.199676 4.861782 6.171321 4.816294 10.509077 2.175767 9.089745 11.500511 11.068312 12.852279 12.465809 13.300596 1.103164 4.722969 6.914703 4.648284 3.105346 2.533723 8.955168 11.309787 10.493580 13.003171 1.792389 0.000000 14.154153 15.078140 2.662871 7.217711 8.176701 6.787732 3.994066 6.199228 4.861423 6.171581 4.816746 10.509266 2.175707 9.090920 11.502604 11.065672 12.853505 12.462740 13.299407 1.103145 4.722158 6.914842 4.648841 2.532654 3.105390 8.958531 11.314005 10.489050 12.998278 1.792355 1.788764 0.000000 7.905477 7.601542 5.547158 1.010995 1.974103 2.322318 4.327819 1.902667 3.208137 3.734919 4.544915 3.817746 6.798708 3.179852 5.231283 3.557093 6.163102 4.824902 6.000770 7.957632 3.639867 4.447815 5.614517 6.951567 6.954179 4.093086 5.778214 2.662948 5.115220 8.903824 8.037145 8.036023 0.000000 C15H13Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:20,13,16,11,18,10,15,9,14,12,7,19,17,6,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s15;s16;s2s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s18;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9360252 0.0765105 0.0707939 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= 11935 NPrTT= 59797 LenC2= 9128 LenP2D= 28594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.23D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1703.20512717007 -1702.79997938223 0.405147787842 -1703.11595478901 -0.315975406775 -1703.28385851628 -0.167903727279 -1703.49411092441 -0.210252408130 -1703.50353269195 -0.009421767533 -1703.51036263198 -0.006829940035 -1703.51119997687 -0.000837344887 -1703.51128321367 -0.000083236803 -1703.51129396872 -0.000010755046 -1703.51133691251 -0.000042943794 -1703.51133512691 0.000001785599 -1703.51133750571 -0.000002378794 -1703.51133747711 0.000000028593 -1703.51133755881 -0.000000081692 -1703.51133756752 -0.000000008712 -1703.51133756758 -0.000000000060 -1703.51133756768 -0.000000000101 -1703.51133756766 0.000000000015 -1703.51133757 19 1.697138618570e+03 -7.131086220700e+03 2.170531673670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467299. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.18D+03 4.19D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 4.03D+02 4.42D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.93D+00 1.83D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.22D-03 6.29D-03. 84 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.29D-07 6.75D-05. 20 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.82D-11 8.19D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.60D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 521.334 -4.068 194.375 -0.032 0.006 82.600 969.495 16.032 417.050 -0.122 -0.080 123.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2204.900S 2018-03-25T21:45:14.000+02:00 -100.71948 -100.71843 -18.80176 -18.78454 -14.02524 -9.99006 -9.98957 -9.97995 -9.97461 -9.96645 -9.96038 -9.94567 -9.94495 -9.94085 -9.93946 -9.93201 -9.92643 -9.91771 -9.90700 -9.90095 -9.19839 -9.19735 -7.02447 -7.02348 -7.01045 -7.00968 -7.00930 -7.00871 -0.97835 -0.97352 -0.87155 -0.84298 -0.78998 -0.78577 -0.77513 -0.72007 -0.70690 -0.69147 -0.68694 -0.66469 -0.61165 -0.58784 -0.58075 -0.57047 -0.54409 -0.52222 -0.50329 -0.48372 -0.47809 -0.45989 -0.43959 -0.43732 -0.43322 -0.42833 -0.40609 -0.40524 -0.40055 -0.38929 -0.38118 -0.37974 -0.36946 -0.35498 -0.35223 -0.35173 -0.34886 -0.34150 -0.33522 -0.31145 -0.30918 -0.30524 -0.30159 -0.29142 -0.28909 -0.27252 -0.27004 -0.24768 -0.23757 -0.23541 -0.20963 -0.19100 -0.11155 -0.06611 -0.05224 -0.04496 -0.03008 0.00095 0.00684 0.04230 0.05863 0.07547 0.07897 0.08200 0.08703 0.10573 0.10941 0.10966 0.13021 0.13745 0.14695 0.15280 0.15439 0.16207 0.16511 0.16768 0.17616 0.18101 0.18634 0.19470 0.20426 0.21391 0.22756 0.23349 0.23787 0.24970 0.25302 0.26199 0.27047 0.27393 0.28257 0.29047 0.29456 0.29940 0.30244 0.31133 0.31214 0.31517 0.32773 0.33161 0.33732 0.34223 0.35341 0.35570 0.36115 0.36529 0.36662 0.37434 0.37867 0.38410 0.38724 0.39713 0.40167 0.40416 0.40454 0.41461 0.42628 0.42787 0.44045 0.45163 0.46073 0.47021 0.48533 0.49720 0.50397 0.50901 0.51351 0.52252 0.54204 0.55998 0.58693 0.59719 0.59789 0.60729 0.62125 0.63296 0.64198 0.64843 0.65751 0.67160 0.68989 0.70815 0.71717 0.72986 0.73386 0.74031 0.74344 0.80841 0.81300 0.82375 0.84856 0.85623 0.87304 0.88999 0.90070 0.91399 0.92808 0.93207 0.93476 0.95718 0.97992 0.99113 1.00757 1.01836 1.02670 1.06195 1.06299 1.06589 1.07138 1.07940 1.10048 1.12605 1.16219 1.16973 1.19360 1.21945 1.24688 1.25588 1.27283 1.31575 1.33382 1.41090 1.44137 1.53879 1.73593 1.80643 5.84336 5.84558 5.87962 5.88546 5.90815 5.94429 8.73937 8.89330 22.23346 22.30088 22.47804 22.48950 22.52360 22.54217 22.56383 22.59006 22.61853 22.63263 22.66114 22.68062 22.70735 22.75737 22.76983 31.54134 41.52982 41.56106 217.63511 217.80607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.012476 0.000763 -0.256299 -0.411246 -0.143208 0.149642 0.382715 0.165312 -0.492524 -0.287649 -0.370542 0.494461 -0.245997 -0.386095 -0.348060 -0.383409 -0.081341 -0.192917 -0.100943 -0.683345 0.276522 0.229321 0.246076 0.211403 0.211327 0.208535 0.254834 0.258035 0.260674 0.208728 0.234430 0.234400 0.368871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C C C C C C C C -0.012476 0.000763 -0.256299 -0.042374 -0.143208 0.149642 0.382715 0.165312 -0.216001 -0.058328 -0.124467 0.494461 0.176732 -0.177560 -0.093226 -0.125373 -0.081341 0.067757 -0.100943 -0.005787 0.00000 1.41149931e+00 -1.27634429e+00 1.23006790e-02 5.21333700e+02 -4.06787023e+00 1.94374850e+02 -3.18114271e-02 5.88923420e-03 8.25995648e+01 -4.3815 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