Gaussian 09 GINC-KIMIK2034 CBGUSER 000295188 EM64L-G09RevD.01 16-Apr-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 283.06859999999983 0 1 AuxInfo=1/0/N:10,19,18,17,16,9,14,8,7,12,15,11,6,13,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s1s8;s3s4s5;s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19288.inp" -scrdir="/scratch/" chk=000295188.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 000295188 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 14 15 16 16 17 17 18 18 19 12 15 13 6 13 20 11 13 27 7 8 9 10 12 21 14 22 23 24 25 15 16 14 26 17 18 28 19 29 19 30 31 1.7265 1.7271 1.2152 1.4316 1.4199 1.0214 1.4266 1.4235 1.0232 1.4244 1.4036 1.3994 1.4952 1.3942 1.099 1.3983 1.0912 1.0993 1.1005 1.0993 1.414 1.4081 1.3932 1.0885 1.3954 1.3943 1.0979 1.3961 1.0914 1.3995 1.0914 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 11 11 13 4 4 7 6 6 9 6 6 12 7 7 14 7 7 7 23 23 24 5 5 15 1 1 8 3 3 4 9 9 12 2 2 11 11 11 18 15 15 19 16 16 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 20 20 13 27 27 7 8 8 9 10 10 12 21 21 14 22 22 23 24 25 24 25 25 15 16 16 8 14 14 4 5 5 12 26 26 11 17 17 18 28 28 19 29 29 19 30 30 18 31 31 124.9205 115.8175 119.2621 124.4471 116.4471 119.1058 118.1811 121.6325 120.1865 118.7599 121.9946 119.2455 118.7843 121.1458 120.0699 121.5786 119.4758 118.9456 111.7973 112.0154 111.7892 106.0446 108.81 106.0489 118.9993 122.7745 118.2262 118.6582 118.9151 122.4267 124.0368 123.6576 112.3056 118.2641 120.7513 120.9846 120.7407 117.8465 121.4128 120.1745 120.184 119.6415 119.5683 119.9262 120.5055 120.9219 119.2475 119.8306 119.6963 120.0307 120.273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 20 20 6 6 20 20 13 13 27 27 11 11 27 27 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 21 21 7 7 22 22 5 5 16 16 5 5 15 15 1 1 8 8 2 2 11 11 11 11 28 28 15 15 29 29 16 16 30 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 13 13 13 13 11 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 9 10 9 10 12 21 12 21 14 22 14 22 23 24 25 23 24 25 1 14 1 14 12 26 12 26 2 17 2 17 18 28 18 28 9 26 9 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 -179.9952 0.0016 -0.0003 179.9965 0.0085 -179.9982 -179.9863 0.007 179.9779 -0.0304 -0.0155 179.9762 0.0039 -179.9894 179.9972 0.0039 179.9995 0.0015 0.0026 -179.9953 -179.9987 -0.0035 -0.0019 179.9933 -0.0014 -179.9973 179.9966 0.0008 61.06 179.9273 -61.2056 -118.9379 -0.0707 118.7965 179.994 -0.0001 -0.0013 -179.9953 -0.0005 -179.996 179.9954 -0.0001 -0.0026 179.99 -179.9947 -0.002 -179.9907 0.0051 0.001 179.9968 -179.9928 0.0027 0.0013 179.9967 179.9941 -0.0021 0.0012 -179.995 0.0008 179.9954 -179.9951 -0.0004 0.0006 -179.9957 179.9967 0.0005 -0.0016 179.9947 -179.9962 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8873 LenP2D= 27997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.76D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01274 0.01340 0.01353 0.01361 0.01381 0.01405 0.01429 0.01486 0.01733 0.01761 0.01895 0.01965 0.02027 0.02071 0.02097 0.02104 0.02104 0.02106 0.02116 0.02129 0.02138 0.02144 0.02145 0.02153 0.02172 0.06991 0.07272 0.13120 0.15783 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16046 0.16114 0.17348 0.21999 0.22038 0.22363 0.22642 0.22910 0.23858 0.24579 0.24683 0.24995 0.25000 0.25000 0.25054 0.26368 0.28786 0.32384 0.33062 0.33631 0.33745 0.33760 0.33844 0.33923 0.34606 0.34657 0.34679 0.34972 0.35035 0.36851 0.40097 0.41029 0.41188 0.41484 0.41688 0.42170 0.43070 0.43787 0.43920 0.44190 0.44843 0.45336 0.46034 0.46176 0.46378 0.46847 0.51208 0.54478 0.91840 RFO step: Lambda=-2.41589968D-06. 1 2 3 0.00180486 0.00000130 0.00000000 0.00000055 0.00000003 0.00000003 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 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 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 3.45181 3.48505 2.39020 2.68663 2.65621 1.93029 2.67140 2.65817 1.93768 2.70801 2.68296 2.66877 2.87198 2.65251 2.06061 2.67095 2.07104 2.09638 2.08244 2.09637 2.68975 2.68977 2.65579 2.06524 2.64901 2.66392 2.06206 2.67208 2.06690 2.67038 2.06930 2.06781 2.23243 2.00145 2.04930 2.22297 1.98638 2.07384 2.04488 2.13348 2.10483 2.06329 2.11691 2.10299 2.06732 2.09158 2.12429 2.13348 2.07434 2.07536 1.96018 1.92949 1.96015 1.86259 1.88347 1.86262 2.07021 2.16731 2.04566 2.06371 2.07410 2.14537 2.17046 2.16522 1.94750 2.05209 2.11644 2.11466 2.07087 2.06614 2.14617 2.09907 2.06210 2.12201 2.07560 2.09320 2.11438 2.11640 2.07361 2.09318 2.08347 2.08909 2.11063 -3.14151 0.00009 0.00003 -3.14155 0.00015 3.14156 -3.14138 0.00002 3.14150 -0.00011 -0.00005 3.14152 0.00002 -3.14139 3.14156 0.00015 -3.14155 0.00001 0.00003 3.14158 3.14156 -0.00005 -0.00002 3.14156 -0.00001 -3.14159 -3.14157 0.00004 1.06303 3.14124 -1.06371 -2.07860 -0.00039 2.07785 3.14159 0.00000 0.00001 -3.14158 -0.00001 -3.14159 3.14157 -0.00001 -0.00001 3.14158 -3.14158 0.00001 -3.14158 0.00001 -0.00001 3.14158 -3.14157 0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 -0.00016 0.00020 -0.00072 0.00009 0.00034 -0.00013 -0.00006 0.00047 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0.00000 0.00000 -0.00001 0.00000 3.45140 3.48597 2.38945 2.68697 2.65686 1.93004 2.67133 2.65914 1.93754 2.70810 2.68321 2.66897 2.87184 2.65240 2.06053 2.67115 2.07102 2.09636 2.08244 2.09636 2.68908 2.69015 2.65591 2.06512 2.64909 2.66391 2.06201 2.67247 2.06667 2.67041 2.06932 2.06787 2.23163 2.00135 2.05020 2.22311 1.98546 2.07461 2.04541 2.13287 2.10491 2.06345 2.11721 2.10252 2.06697 2.09158 2.12464 2.13326 2.07434 2.07558 1.96031 1.92985 1.96029 1.86212 1.88371 1.86214 2.06962 2.16841 2.04515 2.06372 2.07366 2.14580 2.16984 2.16513 1.94821 2.05198 2.11652 2.11469 2.07040 2.06555 2.14724 2.09896 2.06254 2.12169 2.07490 2.09386 2.11442 2.11674 2.07356 2.09289 2.08338 2.08943 2.11037 -3.14158 0.00003 0.00004 -3.14154 -0.00018 -3.14123 3.14139 0.00034 3.14155 -0.00004 -0.00008 3.14151 0.00031 3.14136 -3.14125 -0.00019 -3.14156 0.00001 0.00002 3.14158 3.14156 -0.00004 -0.00001 3.14157 -0.00001 3.14159 -3.14157 0.00002 1.06342 3.14137 -1.06385 -2.07820 -0.00025 2.07772 -3.14159 0.00000 0.00001 -3.14158 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000720 0.000102 0.007024 0.001805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043341e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 14 15 16 16 17 17 18 18 19 12 15 13 6 13 20 11 13 27 7 8 9 10 12 21 14 22 23 24 25 15 16 14 26 17 18 28 19 29 19 30 31 1.8266 1.8442 1.2648 1.4217 1.4056 1.0215 1.4136 1.4066 1.0254 1.433 1.4198 1.4123 1.5198 1.4036 1.0904 1.4134 1.0959 1.1094 1.102 1.1094 1.4234 1.4234 1.4054 1.0929 1.4018 1.4097 1.0912 1.414 1.0938 1.4131 1.095 1.0942 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 6 13 11 11 13 4 4 7 6 6 9 6 6 12 7 7 14 7 7 7 23 23 24 5 5 15 1 1 8 3 3 4 9 9 12 2 2 11 11 11 18 15 15 19 16 16 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 20 20 13 27 27 7 8 8 9 10 10 12 21 21 14 22 22 23 24 25 24 25 25 15 16 16 8 14 14 4 5 5 12 26 26 11 17 17 18 28 28 19 29 29 19 30 30 18 31 31 127.909 114.6746 117.4164 127.3667 113.8112 118.8221 117.1628 122.2394 120.5977 118.2176 121.2901 120.4923 118.4484 119.839 121.7126 122.2395 118.851 118.9095 112.3101 110.5515 112.3084 106.7184 107.9146 106.7204 118.6144 124.1778 117.2078 118.2421 118.837 122.9209 124.3584 124.0582 111.5833 117.5758 121.2632 121.161 118.6521 118.3812 122.9667 120.2677 118.1498 121.5825 118.923 119.9316 121.1453 121.2607 118.8091 119.9302 119.374 119.6959 120.9301 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 20 20 6 6 20 20 13 13 27 27 11 11 27 27 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 21 21 7 7 22 22 5 5 16 16 5 5 15 15 1 1 8 8 2 2 11 11 11 11 28 28 15 15 29 29 16 16 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 13 13 13 13 11 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 9 10 9 10 12 21 12 21 14 22 14 22 23 24 25 23 24 25 1 14 1 14 12 26 12 26 2 17 2 17 18 28 18 28 9 26 9 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 -179.9954 0.0054 0.0015 -179.9977 0.0088 -180.0018 180.0119 0.0013 179.9947 -0.0065 -0.0027 179.9961 0.001 180.0116 -180.0018 0.0089 -179.9977 0.0003 0.0014 179.9995 179.998 -0.0028 -0.0011 179.9981 -0.0007 180.0002 -179.9987 0.0021 60.9073 179.9798 -60.9462 -119.0948 -0.0222 119.0518 -180.0004 0.0 0.0004 -179.9992 -0.0004 -179.9997 179.9988 -0.0006 -0.0005 -180.0008 180.0005 0.0003 180.0007 0.0004 -0.0004 -180.0008 -179.9989 0.0005 0.0007 -179.9999 -180.0003 -0.0001 -0.0001 180.0001 0.0003 -180.0002 180.0007 0.0001 -0.0001 180.0002 -180.0002 0.0001 -0.0001 179.9996 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,9,14,8,7,12,15,11,6,13,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s1s8;s3s4s5;s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.866711 0.000000 4.848161 5.276379 0.000000 5.163493 4.978634 2.328993 0.000000 6.888909 2.997762 2.328195 2.361517 0.000000 3.991787 6.408223 2.924301 1.431586 3.732393 0.000000 4.517632 7.138463 4.334129 2.450410 4.794914 1.424433 0.000000 2.689504 7.291937 2.773115 2.475285 4.382994 1.403554 2.451428 0.000000 3.984541 8.528838 5.271284 3.726617 6.087783 2.430142 1.399423 2.803513 0.000000 6.012380 6.719828 5.152763 2.892741 4.928856 2.553740 1.495208 3.833692 2.497710 0.000000 7.747419 2.734733 2.908644 3.724250 1.426613 5.021390 6.174168 5.450611 7.425680 6.355368 0.000000 1.726514 8.647917 4.107578 3.733922 5.768562 2.407949 2.791120 1.394194 2.396134 4.285940 6.842376 0.000000 5.466542 4.406662 1.215175 1.419880 1.423519 2.528372 3.790097 2.980658 4.955369 4.305793 2.521719 4.373140 0.000000 2.692217 9.220033 5.202835 4.248763 6.517873 2.817619 2.441962 2.442946 1.398326 3.797560 7.734081 1.393225 5.212812 0.000000 9.133716 1.727116 4.311645 4.795521 2.447522 6.179826 7.197494 6.761062 8.519045 7.137058 1.413962 8.154993 3.784392 8.960378 0.000000 7.485505 4.025432 2.775797 4.393055 2.488552 5.470999 6.781153 5.545103 7.896087 7.226322 1.408109 6.881655 2.994094 7.960658 2.421853 0.000000 10.118316 2.679813 5.274832 6.098930 3.737894 7.444932 8.529039 7.895776 9.823891 8.523670 2.450102 9.285188 4.968520 10.181121 1.395370 2.807641 0.000000 8.656874 4.504618 4.107155 5.780262 3.752961 6.862016 8.175310 6.878314 9.284383 8.592567 2.429088 8.185661 4.387253 9.309609 2.777960 1.394289 2.417325 0.000000 9.905958 3.984130 5.192315 6.514132 4.247130 7.739785 8.961400 7.946947 10.166963 9.174185 2.821254 9.299267 5.211815 10.337960 2.412201 2.430637 1.396091 1.399482 0.000000 6.037514 4.567318 3.218510 1.021366 2.496036 2.089544 2.571169 3.360971 3.963959 2.434646 3.921908 4.496960 2.115891 4.766154 4.744079 4.855919 6.117994 6.197303 6.739678 0.000000 2.829625 7.079732 2.045337 2.736986 4.085688 2.184812 3.455925 1.099005 3.902334 4.734855 4.923595 2.164960 2.674996 3.430888 6.304751 4.777193 7.317282 6.045826 7.207016 3.742995 0.000000 4.842047 9.204555 6.315568 4.604266 6.951639 3.421612 2.156811 3.894674 1.091184 2.690316 8.328453 3.383695 5.911757 2.150102 9.347544 8.885760 10.684670 10.278790 11.106731 4.662293 4.993437 0.000000 6.510875 6.233550 5.159206 2.900314 4.662788 2.893701 2.159806 4.211646 3.229848 1.099293 6.060523 4.811821 4.220143 4.451017 6.744129 7.012411 8.127459 8.345042 8.843148 2.282567 5.003650 3.448156 0.000000 6.485004 7.673188 6.206450 3.980878 6.020332 3.471911 2.163432 4.614852 2.599201 1.100517 7.446051 4.791177 5.398102 3.996918 8.189016 8.326673 9.580547 9.692946 10.262108 3.524298 5.602991 2.320492 1.757362 0.000000 6.510823 6.236156 5.160931 2.902113 4.665033 2.894530 2.159715 4.212187 3.228936 1.099305 6.062838 4.811720 4.222079 4.450312 6.746634 7.014481 8.129927 8.347166 8.845462 2.284832 5.004542 3.446743 1.787793 1.757421 0.000000 2.847681 10.307425 6.200470 5.337249 7.599649 3.906099 3.427932 3.427597 2.167174 4.664557 8.798461 2.165023 6.280029 1.088494 10.039296 8.972305 11.247715 10.303406 11.367719 5.836901 4.324087 2.483073 5.340091 4.667539 5.339122 0.000000 7.469819 2.483156 3.219205 2.495669 1.023193 3.926062 4.733019 4.844207 6.103810 4.552647 2.093411 6.181016 2.119037 6.740421 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22405 0.97431 1.00989 1.08650 0.92378 1.80224 1.78451 1.80231 0.22700 0.22822 0.22767 0.92121 0.69775 0.91460 0.92298 0.55772 0.96778 0.74381 1.22405 0.97438 1.00968 1.08511 0.93076 1.80283 1.78356 1.80272 0.22692 0.22823 0.22757 0.92835 0.68628 0.92058 0.94436 0.53605 0.96835 1.13240 0.85928 0.96704 0.84133 1.30997 1.05633 1.06506 0.43269 0.19713 0.39379 1.15910 0.83119 0.81532 0.76287 0.95633 0.97582 1.19133 0.16132 0.17156 0.50557 1.15909 0.83119 0.81515 0.75796 0.94864 0.98303 1.19287 0.15845 0.17033 0.50268 1.17437 0.81396 0.76261 0.34075 0.80950 0.95030 0.81945 -0.06617 -0.13451 0.19999 1.17430 0.81398 0.75048 0.36343 0.91902 0.89108 0.80663 -0.11019 -0.12890 0.22388 1.17428 0.81399 0.74661 0.54162 0.93506 0.93103 0.78801 -0.04299 0.13378 0.22480 1.17437 0.81403 0.75448 0.52792 0.92620 0.93223 0.76779 0.08274 0.16145 0.24874 1.17415 0.81429 0.72172 0.73521 0.93920 0.88787 0.92517 0.30167 0.15192 0.20703 1.17435 0.81403 0.76481 0.25913 0.82428 0.93322 0.82768 -0.15723 -0.22643 0.18889 1.17436 0.81390 0.74902 0.65450 0.96164 0.80326 0.83524 -0.00069 -0.06625 0.25652 1.17442 0.81432 0.79062 0.12006 0.85239 0.86780 0.79485 0.11410 0.03860 0.13985 1.17433 0.81407 0.75063 0.50554 0.93859 0.91180 0.78987 0.14260 0.00536 0.23243 1.17429 0.81390 0.73890 0.70022 0.96231 0.77118 0.88405 0.15183 -0.04806 0.27448 1.17432 0.81407 0.75270 0.53948 0.96891 0.90424 0.76770 0.06958 0.06934 0.23259 1.17436 0.81407 0.75433 0.49839 0.91746 0.93648 0.77608 0.05973 0.05501 0.22763 1.17438 0.81409 0.75470 0.52943 0.91966 0.94806 0.75445 -0.04185 0.14683 0.24269 1.17437 0.81416 0.75445 0.51306 0.94371 0.91332 0.77096 0.12449 -0.01060 0.24388 0.49734 0.18446 0.49700 0.17494 0.51847 0.24441 0.51132 0.25838 0.51103 0.23714 0.51130 0.25823 0.51478 0.22992 0.49140 0.21461 0.50095 0.18505 0.51375 0.23391 0.51713 0.24823 0.51804 0.24496 0.9528 -4.3181 -0.0019 4.4220 -113.8908 -117.9185 -130.0653 15.1185 0.0020 0.0024 6.7341 2.7063 -9.4404 15.1185 0.0020 0.0024 55.1280 -11.1973 -0.0107 11.4693 -16.3899 0.0023 0.7242 -0.4836 -0.0124 -0.0026 -8800.0957 -2191.9469 -144.7497 676.2172 -0.1707 523.0196 -0.1277 -0.3019 -0.1412 -1962.8540 -1780.4100 -414.7019 -0.0330 -0.0863 112.8198 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 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,9,14,8,7,12,15,11,6,13,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s1s8;s3s4s5;s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.959504 0.000000 5.038582 5.346999 0.000000 5.267491 4.840014 2.362685 0.000000 7.035674 3.008410 2.360352 2.325727 0.000000 4.102972 6.242814 2.993953 1.421705 3.704627 0.000000 4.644446 6.843432 4.404918 2.436174 4.727983 1.433016 0.000000 2.780878 7.245202 2.881082 2.488078 4.419577 1.419764 2.477995 0.000000 4.097195 8.254868 5.366352 3.722650 6.046918 2.441675 1.412254 2.823519 0.000000 6.164167 6.266173 5.191055 2.871589 4.795121 2.574015 1.519788 3.876550 2.546057 0.000000 7.978276 2.818568 2.973921 3.693957 1.413646 5.019935 6.119987 5.542867 7.411225 6.200824 0.000000 1.826622 8.573401 4.233369 3.747244 5.806626 2.425823 2.817833 1.403649 2.410784 4.337546 6.946511 0.000000 5.629054 4.377956 1.264838 1.405606 1.406643 2.540195 3.784727 3.044094 4.974322 4.258468 2.527989 4.443285 0.000000 2.790693 9.053786 5.330029 4.265471 6.530702 2.844604 2.474235 2.467698 1.413404 3.860561 7.797503 1.405381 5.272545 0.000000 9.348016 1.844210 4.382003 4.737592 2.439586 6.137170 7.075858 6.825704 8.434991 6.888456 1.423352 8.223143 3.781743 8.969382 0.000000 7.854736 4.131729 2.897456 4.441600 2.506998 5.579591 6.851578 5.758397 8.021265 7.190876 1.423364 7.127806 3.067530 8.171449 2.429917 0.000000 10.424775 2.797111 5.389198 6.071031 3.746987 7.447105 8.444542 8.025240 9.787185 8.289977 2.482419 9.428873 5.001433 10.255843 1.401797 2.838351 0.000000 9.101949 4.629282 4.253817 5.836220 3.777736 6.989271 8.255029 7.132052 9.430945 8.542464 2.456806 8.484513 4.473506 9.562268 2.785106 1.409687 2.440591 0.000000 10.314594 4.117731 5.336529 6.538736 4.272407 7.819485 8.972067 8.159953 10.239085 9.038142 2.860508 9.546547 5.282925 10.525197 2.425224 2.459991 1.414003 1.413106 0.000000 6.131941 4.330587 3.242363 1.021464 2.426789 2.068124 2.526246 3.364766 3.932057 2.368646 3.835095 4.493903 2.083587 4.759418 4.613892 4.845211 6.005295 6.180350 6.681788 0.000000 2.921800 7.115774 2.152053 2.732821 4.144253 2.178387 3.463385 1.090429 3.913936 4.750367 5.058578 2.183664 2.743230 3.457159 6.426670 5.033696 7.514790 6.354067 7.483840 3.735315 0.000000 4.957580 8.863511 6.407949 4.598578 6.892041 3.434733 2.165468 3.919462 1.095948 2.734708 8.285451 3.404449 5.921634 2.167138 9.220601 8.987048 10.597813 10.394719 11.136649 4.624498 5.009883 0.000000 6.668547 5.746958 5.182767 2.885436 4.511562 2.922495 2.195560 4.260978 3.288059 1.109354 5.873968 4.871647 4.161243 4.523917 6.459210 6.936001 7.848770 8.245208 8.656782 2.226675 5.022290 3.503969 0.000000 6.623952 7.181218 6.247927 3.957789 5.886357 3.481203 2.167942 4.645841 2.629768 1.101980 7.287268 4.828339 5.352618 4.042439 7.924717 8.292451 9.326015 9.641306 10.114010 3.462902 5.611513 2.352434 1.774364 0.000000 6.668500 5.747644 5.183337 2.885925 4.512217 2.922724 2.195538 4.261118 3.287791 1.109353 5.874707 4.871598 4.161806 4.523695 6.459978 6.936741 7.849573 8.245995 8.657600 2.227266 5.022529 3.503561 1.794000 1.774386 0.000000 2.928386 10.139529 6.336466 5.358324 7.619578 3.937464 3.464952 3.455430 2.189834 4.735458 8.874807 2.181507 6.347401 1.092877 10.058841 9.204802 11.338796 10.585428 11.580663 5.833440 4.358028 2.510512 5.421178 4.723966 5.420875 0.000000 7.579106 2.399195 3.255208 2.452322 1.025376 3.867817 4.618132 4.848591 6.009414 4.361251 2.054313 6.174849 2.102550 6.701312 2.528526 3.373154 3.929305 4.510929 4.744817 2.108685 4.780534 6.733036 3.987425 5.407028 3.988034 7.792470 0.000000 6.913642 4.982063 2.164196 4.158517 2.740160 5.090093 6.454375 5.030038 7.504079 7.015908 2.163835 6.347425 2.758108 7.489351 3.415642 1.091198 3.929458 2.188417 3.455056 4.771421 4.190371 8.524283 6.854361 8.110726 6.855040 8.481820 3.741010 0.000000 11.440997 2.903633 6.419618 6.896628 4.605505 8.301115 9.203665 8.975121 10.577511 8.902339 3.463813 10.375867 5.932727 11.135162 2.165963 3.931928 1.093757 3.441266 2.189867 6.707466 8.522227 11.331158 8.413357 9.895065 8.414157 12.224778 4.598936 5.022935 0.000000 9.227579 5.724296 4.672908 6.541734 4.663450 7.575477 8.909577 7.528312 10.002053 9.335346 3.440776 8.820837 5.141930 9.992331 3.880105 2.161952 3.434570 1.095025 2.177169 7.001201 6.644360 11.008975 9.080773 10.437317 9.081551 10.972509 5.481195 2.509038 4.352109 0.000000 11.273259 4.971898 6.350192 7.630192 5.366437 8.900928 10.064448 9.200027 11.325385 10.126782 3.954744 10.577361 6.361754 11.586018 3.417541 3.453037 2.174803 2.187182 1.094237 7.773302 8.484308 12.228591 9.732951 11.199644 9.733785 12.634255 5.816742 4.364429 2.521828 2.521912 0.000000 0.5991839 0.1286471 0.1059802 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8849 LenP2D= 27837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.47D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1644.01100626108 -1643.91469543207 0.096310829006 -1644.30707051285 -0.392375080784 -1644.30884375483 -0.001773241979 -1644.38587235817 -0.077028603340 -1644.43674135427 -0.050868996101 -1644.43828339712 -0.001542042846 -1644.43858832803 -0.000304930912 -1644.43861569375 -0.000027365720 -1644.43861885182 -0.000003158064 -1644.43867138288 -0.000052531067 -1644.43867165618 -0.000000273293 -1644.43867143978 0.000000216392 -1644.43867177294 -0.000000333159 -1644.43867178417 -0.000000011225 -1644.43867178445 -0.000000000287 -1644.43867178452 -0.000000000068 -1644.43867178454 -0.000000000019 -1644.43867178 18 1.639140823519e+03 -6.914390080998e+03 2.110069954590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74842270e-01 -1.69887216e+00 -7.58496772e-04 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011450431 0.044028851 0.000010821 -0.006607041 -0.048841839 -0.000002395 -0.006040928 0.064204957 0.000016376 -0.000348866 0.004693780 -0.000004650 -0.004225441 0.006305490 0.000003649 0.011739769 -0.008132233 -0.000001559 0.000077006 -0.000781579 0.000012326 0.007356460 0.013073622 0.000003673 -0.004358161 -0.001834182 0.000002538 0.001374789 -0.009356162 -0.000010399 -0.015686156 -0.009434725 -0.000011372 0.006279665 -0.025744864 -0.000005035 0.007505201 -0.071869044 -0.000008491 -0.009997494 -0.000520077 -0.000002285 0.003585006 0.033756961 -0.000001184 -0.010202524 0.013899351 -0.000005536 0.006803107 -0.003564468 0.000000411 0.003556893 0.008567752 -0.000001529 0.009700384 0.006823147 0.000001670 0.000733596 0.000842042 -0.000002067 -0.004075708 -0.006153741 -0.000003924 -0.001298185 -0.002732366 -0.000001119 0.004989947 -0.002839157 0.004019056 -0.002013561 0.001039078 -0.000001128 0.004981866 -0.002842921 -0.004019937 -0.003231776 0.001585131 -0.000000772 0.001776883 0.000178764 0.000002021 0.003942708 -0.005984699 0.000004086 0.001020587 -0.001935732 0.000001901 -0.000166794 0.002444049 0.000002058 0.004279198 0.001124817 0.000002796 0.071869044 0.013772030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1644.45545216256 -1644.45547391238 -0.000021749821 -1644.45546888852 0.000005023857 -1644.45547645477 -0.000007566247 -1644.45547669779 -0.000000243022 -1644.45547671593 -0.000000018139 -1644.45547672126 -0.000000005334 -1644.45547672185 -0.000000000583 -1644.45547672188 -0.000000000032 -1644.45547672190 -0.000000000026 -1644.45547672 10 1.638274836646e+03 -6.877818528735e+03 2.092194335812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97461 1.01028 1.08760 0.92872 1.80111 1.78400 1.80245 0.22743 0.22880 0.22795 0.90257 0.68426 0.91297 0.92743 0.61238 0.98433 0.74383 1.22402 0.97472 1.01006 1.08544 0.93742 1.80186 1.78281 1.80284 0.22732 0.22895 0.22789 0.91188 0.66816 0.91828 0.95061 0.59881 0.98751 1.13250 0.85921 0.97037 0.86340 1.30775 1.01614 1.06591 0.44153 0.21779 0.40662 1.15908 0.83119 0.81676 0.75498 0.96416 0.98015 1.18854 0.15160 0.16760 0.49810 1.15907 0.83119 0.81685 0.74692 0.95570 0.99081 1.18973 0.14436 0.16815 0.49285 1.17438 0.81399 0.76238 0.35197 0.80565 0.94874 0.81684 -0.06669 -0.14556 0.20199 1.17434 0.81401 0.74924 0.39172 0.91340 0.88001 0.80235 -0.08490 -0.13377 0.22585 1.17430 0.81401 0.74859 0.54670 0.92722 0.93045 0.78532 -0.03862 0.15252 0.22615 1.17440 0.81406 0.75423 0.53847 0.91938 0.92620 0.76517 0.06878 0.16057 0.25223 1.17418 0.81430 0.71995 0.74700 0.93327 0.88052 0.91959 0.29212 0.16015 0.20631 1.17436 0.81407 0.76550 0.27059 0.82312 0.93362 0.82314 -0.14505 -0.24493 0.19175 1.17450 0.81391 0.74669 0.68654 0.93924 0.76803 0.82490 -0.04377 -0.05374 0.25452 1.17445 0.81435 0.79009 0.12826 0.84567 0.86127 0.79144 0.14116 0.03378 0.14834 1.17436 0.81411 0.75131 0.52110 0.94071 0.89791 0.78606 0.14796 -0.00025 0.23606 1.17445 0.81388 0.73746 0.73894 0.94952 0.71520 0.87713 0.11677 -0.03718 0.27270 1.17435 0.81408 0.75383 0.54551 0.95847 0.89966 0.76711 0.07120 0.09100 0.23426 1.17438 0.81410 0.75544 0.51462 0.91198 0.93364 0.77157 0.05198 0.06371 0.23000 1.17441 0.81412 0.75558 0.53451 0.91117 0.94480 0.74949 -0.03879 0.13350 0.24362 1.17440 0.81419 0.75427 0.52736 0.94067 0.89946 0.76969 0.12850 -0.01243 0.24808 0.49847 0.17875 0.50011 0.16906 0.51585 0.25021 0.50726 0.26274 0.50985 0.23872 0.50726 0.26270 0.51151 0.23187 0.48977 0.21518 0.50373 0.18139 0.51129 0.23350 0.51466 0.25168 0.51445 0.24891 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.064732 -0.082419 -0.281219 -0.512160 -0.495636 0.336315 0.267751 -0.266637 -0.373469 -0.847392 0.593834 -0.110833 0.271179 -0.269317 -0.358883 -0.309469 -0.221420 -0.222401 -0.244187 0.322776 0.330831 0.233941 0.229997 0.251430 0.230042 0.256621 0.295046 0.314887 0.255215 0.233659 0.236646 0.00000 5.96617128e-01 -1.79908852e+00 -2.60470762e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5164 -4.5728 -0.0007 4.8177 -112.7269 -120.6763 -130.7517 18.1475 0.0037 0.0032 8.6581 0.7086 -9.3667 18.1475 0.0037 0.0032 106.3883 -13.7610 0.0415 20.9546 -24.5778 0.0304 8.6507 -1.1437 0.0146 0.0030 -8891.0255 -2265.6217 -146.1847 778.8849 -0.0746 590.2917 -0.1144 -0.2456 -0.1495 -2017.3075 -1820.3220 -426.9415 0.0002 -0.0432 128.6560 0 -1644.4554767 4.862E-9 1.797E-4 6.4370861,0.5268509,-6.963937,13.4922295,0.0027781,0.0023853 C01 [X(C14H12Cl2N2O1)] 0.5966171 -1.7990885 -0.0002605 @ 0.000033338 -0.000149231 -0.000000260 -0.000039572 -0.000199776 0.000000044 0.000003129 -0.000722305 -0.000010496 -0.000052238 -0.000274459 -0.000005506 0.000398563 -0.000310981 -0.000004266 -0.000080695 -0.000084087 -0.000001973 0.000114314 0.000008369 -0.000000464 0.000118635 0.000151489 0.000000382 -0.000144805 -0.000123441 0.000001707 -0.000056004 0.000123036 0.000000617 -0.000028041 -0.000251584 -0.000002788 0.000046466 0.000227480 0.000000274 -0.000169934 0.001102473 0.000024828 -0.000126848 0.000023349 0.000000076 -0.000286755 0.000494245 0.000000212 -0.000011091 0.000075632 -0.000000032 0.000163489 -0.000371534 -0.000000110 -0.000041969 -0.000003811 -0.000000206 0.000086967 0.000097495 0.000000094 -0.000118637 0.000111657 -0.000000992 -0.000000939 -0.000022887 -0.000000179 0.000003591 -0.000002388 -0.000000352 -0.000027304 -0.000032660 0.000037008 0.000016951 -0.000044305 -0.000001635 -0.000026021 -0.000033366 -0.000036206 0.000010321 0.000010818 0.000000065 0.000125719 0.000077477 -0.000000587 0.000063679 0.000030564 0.000000392 -0.000016072 0.000050134 0.000000074 0.000022387 0.000004795 0.000000187 0.000019378 0.000037799 0.000000090 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,9,14,8,7,12,15,11,6,13,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s1s8;s3s4s5;s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000295188 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.06859999999983 0 1 AuxInfo=1/0/N:10,19,18,17,16,9,14,8,7,12,15,11,6,13,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s1s8;s3s4s5;s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19764.inp" -scrdir="/scratch/" chk=000295188-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 000295188 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001192 0.000191 0.005463 0.001708 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.267269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.8938302059 230 528 230 76 76 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 31 31 31 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 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,9,14,8,7,12,15,11,6,13,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s1s8;s3s4s5;s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.959504 0.000000 5.038581 5.347000 0.000000 5.267491 4.840014 2.362686 0.000000 7.035673 3.008410 2.360352 2.325726 0.000000 4.102972 6.242814 2.993953 1.421705 3.704627 0.000000 4.644446 6.843433 4.404918 2.436175 4.727983 1.433017 0.000000 2.780878 7.245202 2.881082 2.488078 4.419577 1.419764 2.477995 0.000000 4.097195 8.254868 5.366352 3.722650 6.046917 2.441674 1.412254 2.823518 0.000000 6.164168 6.266173 5.191056 2.871589 4.795121 2.574015 1.519788 3.876551 2.546057 0.000000 7.978276 2.818567 2.973921 3.693957 1.413646 5.019935 6.119988 5.542867 7.411225 6.200824 0.000000 1.826622 8.573401 4.233368 3.747244 5.806625 2.425823 2.817833 1.403649 2.410784 4.337546 6.946511 0.000000 5.629054 4.377956 1.264838 1.405607 1.406643 2.540195 3.784727 3.044094 4.974321 4.258468 2.527989 4.443285 0.000000 2.790693 9.053786 5.330028 4.265471 6.530702 2.844603 2.474234 2.467698 1.413404 3.860561 7.797502 1.405382 5.272544 0.000000 9.348016 1.844211 4.382004 4.737592 2.439587 6.137170 7.075859 6.825704 8.434991 6.888457 1.423352 8.223143 3.781743 8.969381 0.000000 7.854735 4.131729 2.897456 4.441600 2.506999 5.579591 6.851578 5.758397 8.021265 7.190876 1.423364 7.127805 3.067529 8.171448 2.429917 0.000000 10.424775 2.797111 5.389199 6.071031 3.746988 7.447105 8.444542 8.025241 9.787185 8.289977 2.482419 9.428873 5.001433 10.255843 1.401797 2.838352 0.000000 9.101949 4.629282 4.253818 5.836220 3.777737 6.989271 8.255030 7.132052 9.430945 8.542464 2.456806 8.484514 4.473506 9.562268 2.785106 1.409688 2.440591 0.000000 10.314594 4.117732 5.336530 6.538737 4.272408 7.819485 8.972067 8.159953 10.239085 9.038142 2.860508 9.546547 5.282925 10.525196 2.425223 2.459991 1.414004 1.413106 0.000000 6.131941 4.330588 3.242364 1.021464 2.426789 2.068124 2.526246 3.364766 3.932056 2.368646 3.835096 4.493902 2.083588 4.759417 4.613893 4.845211 6.005296 6.180351 6.681789 0.000000 2.921800 7.115775 2.152053 2.732821 4.144253 2.178388 3.463385 1.090429 3.913936 4.750367 5.058578 2.183664 2.743230 3.457159 6.426670 5.033696 7.514791 6.354067 7.483840 3.735316 0.000000 4.957580 8.863512 6.407949 4.598578 6.892041 3.434733 2.165467 3.919463 1.095948 2.734708 8.285451 3.404449 5.921635 2.167138 9.220601 8.987048 10.597814 10.394720 11.136649 4.624498 5.009883 0.000000 6.668547 5.746958 5.182767 2.885436 4.511562 2.922495 2.195560 4.260978 3.288059 1.109354 5.873968 4.871647 4.161243 4.523916 6.459211 6.936001 7.848770 8.245209 8.656782 2.226675 5.022291 3.503969 0.000000 6.623952 7.181218 6.247927 3.957789 5.886357 3.481203 2.167942 4.645841 2.629768 1.101980 7.287268 4.828339 5.352618 4.042438 7.924717 8.292451 9.326015 9.641306 10.114010 3.462901 5.611514 2.352434 1.774363 0.000000 6.668499 5.747644 5.183337 2.885924 4.512216 2.922723 2.195538 4.261117 3.287790 1.109353 5.874707 4.871597 4.161806 4.523695 6.459978 6.936740 7.849573 8.245995 8.657599 2.227266 5.022529 3.503561 1.794000 1.774386 0.000000 2.928387 10.139529 6.336466 5.358324 7.619578 3.937464 3.464952 3.455430 2.189834 4.735458 8.874807 2.181507 6.347401 1.092877 10.058841 9.204801 11.338796 10.585428 11.580663 5.833440 4.358028 2.510512 5.421178 4.723966 5.420875 0.000000 7.579106 2.399195 3.255209 2.452321 1.025376 3.867817 4.618133 4.848591 6.009414 4.361250 2.054313 6.174848 2.102551 6.701312 2.528527 3.373154 3.929306 4.510930 4.744818 2.108685 4.780535 6.733036 3.987425 5.407027 3.988033 7.792469 0.000000 6.913641 4.982064 2.164197 4.158517 2.740161 5.090094 6.454376 5.030038 7.504079 7.015908 2.163836 6.347425 2.758108 7.489351 3.415642 1.091198 3.929458 2.188417 3.455056 4.771422 4.190371 8.524283 6.854362 8.110726 6.855039 8.481820 3.741011 0.000000 11.440997 2.903633 6.419619 6.896628 4.605505 8.301115 9.203665 8.975121 10.577511 8.902339 3.463813 10.375866 5.932727 11.135162 2.165963 3.931929 1.093757 3.441266 2.189868 6.707467 8.522227 11.331158 8.413357 9.895064 8.414157 12.224778 4.598936 5.022935 0.000000 9.227579 5.724295 4.672909 6.541734 4.663451 7.575478 8.909578 7.528312 10.002052 9.335346 3.440776 8.820836 5.141929 9.992330 3.880104 2.161952 3.434570 1.095024 2.177169 7.001201 6.644360 11.008975 9.080773 10.437317 9.081551 10.972509 5.481195 2.509038 4.352109 0.000000 11.273259 4.971898 6.350192 7.630192 5.366438 8.900928 10.064449 9.200027 11.325385 10.126782 3.954744 10.577361 6.361754 11.586018 3.417541 3.453037 2.174804 2.187182 1.094237 7.773303 8.484308 12.228591 9.732951 11.199645 9.733785 12.634255 5.816743 4.364430 2.521829 2.521912 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,9,14,8,7,12,15,11,6,13,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s1s8;s3s4s5;s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s14;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5991838 0.1286471 0.1059802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8849 LenP2D= 27837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.47D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1644.05274450389 -1643.69117626359 0.361568240305 -1644.21100985810 -0.519833594518 -1644.37949939824 -0.168489540138 -1644.42899146274 -0.049492064502 -1644.45314254700 -0.024151084259 -1644.45519278932 -0.002050242313 -1644.45533628007 -0.000143490750 -1644.45537212089 -0.000035840829 -1644.45537429418 -0.000002173283 -1644.45543663411 -0.000062339934 -1644.45543681283 -0.000000178714 -1644.45543669122 0.000000121609 -1644.45543693891 -0.000000247692 -1644.45543695697 -0.000000018061 -1644.45543695828 -0.000000001311 -1644.45543695841 -0.000000000128 -1644.45543695841 -0.000000000002 -1644.45543696 18 1.638275066099e+03 -6.877819269335e+03 2.092194936072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035423. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 6.24D+02 1.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.26D+02 2.77D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 8.42D-01 1.27D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 8.95D-04 3.58D-03. 80 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.93D-07 4.00D-05. 18 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.55D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 2.67D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 472 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.405 -9.129 224.605 -0.012 0.026 74.975 500.982 -2.737 466.232 -0.019 0.063 111.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2052.600S 2018-04-16T17:08:57.000+02:00 -100.72591 -100.69593 -18.75334 -14.05975 -14.05940 -10.05437 -9.98017 -9.97899 -9.96998 -9.96489 -9.93161 -9.92968 -9.91999 -9.91961 -9.91924 -9.91867 -9.91597 -9.91537 -9.91193 -9.20486 -9.17496 -7.03016 -7.01732 -7.01663 -7.00071 -6.98703 -6.98663 -0.98501 -0.89467 -0.87749 -0.81474 -0.80330 -0.77263 -0.76261 -0.70763 -0.70463 -0.68490 -0.67675 -0.63312 -0.61332 -0.58278 -0.56324 -0.55048 -0.54185 -0.51664 -0.50228 -0.47630 -0.45064 -0.44016 -0.43016 -0.42201 -0.42083 -0.40611 -0.39838 -0.39644 -0.39417 -0.38221 -0.37347 -0.36923 -0.36884 -0.34625 -0.34340 -0.33183 -0.32709 -0.32246 -0.31154 -0.30208 -0.29523 -0.28583 -0.26886 -0.26230 -0.23570 -0.23186 -0.22409 -0.21417 -0.19882 -0.06508 -0.05271 -0.04499 -0.03958 -0.03702 -0.01061 0.00442 0.01526 0.07464 0.08929 0.08961 0.09323 0.10335 0.11295 0.12178 0.12700 0.13235 0.13576 0.14259 0.14750 0.15861 0.16097 0.16889 0.17394 0.19443 0.19945 0.20691 0.21367 0.22398 0.24015 0.24163 0.24530 0.26561 0.26900 0.27111 0.27868 0.28784 0.29321 0.30271 0.30619 0.31789 0.32524 0.32772 0.32993 0.33868 0.34478 0.35146 0.35720 0.35733 0.36451 0.36928 0.37374 0.37410 0.38209 0.38447 0.39222 0.40081 0.40478 0.40533 0.40942 0.41708 0.41878 0.42920 0.44706 0.44708 0.48605 0.48994 0.49056 0.50724 0.51631 0.52257 0.52613 0.54390 0.54978 0.58519 0.58991 0.60183 0.60189 0.60738 0.61345 0.63617 0.65391 0.66608 0.67406 0.68531 0.69999 0.70055 0.71376 0.73186 0.75600 0.77355 0.78354 0.79257 0.81319 0.83517 0.86934 0.88028 0.89917 0.90853 0.91751 0.92998 0.95605 0.96096 0.98014 1.00692 1.01727 1.02816 1.03154 1.04504 1.06240 1.09127 1.11889 1.13060 1.14432 1.16424 1.18785 1.19571 1.21476 1.24107 1.28229 1.34011 1.37098 1.38033 1.42758 1.47951 1.50385 1.72938 5.85572 5.88184 5.89210 5.91253 5.91606 5.91997 8.81731 8.83823 22.25091 22.30225 22.39442 22.52357 22.52668 22.56236 22.57470 22.61280 22.63053 22.65540 22.66302 22.69164 22.75820 22.77839 31.45651 31.51450 41.54226 217.71985 217.74309 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.064799 -0.082317 -0.281449 -0.512246 -0.495687 0.336351 0.267945 -0.266779 -0.373496 -0.847319 0.593889 -0.110912 0.271728 -0.269254 -0.358982 -0.309820 -0.221352 -0.222426 -0.244161 0.322781 0.330798 0.233958 0.229984 0.251432 0.230030 0.256622 0.295019 0.314956 0.255208 0.233656 0.236639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N C C C C C C C C C C C C C C -0.064799 -0.082317 -0.281449 -0.189465 -0.200668 0.336351 0.267945 0.064019 -0.139538 -0.135872 0.593889 -0.110912 0.271728 -0.012631 -0.358982 0.005137 0.033856 0.011230 -0.007522 0.00000 8.27866420e-01 1.70555745e+00 2.59899472e-04 3.08404736e+02 -9.12925035e+00 2.24604706e+02 -1.21969139e-02 2.58534573e-02 7.49748045e+01 -5.9993 -3.2476 -0.0010 0.0006 0.0007 1.3568 11.9548 33.4442 54.8851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7778 33.4318 54.8848 75.2457 84.4035 110.9057 117.7204 153.5892 184.0877 189.4199 217.8531 226.8021 263.8351 298.0109 310.7644 315.7282 358.3760 368.4840 417.3242 430.3390 443.9932 448.1192 482.0648 526.0944 544.5053 586.6937 615.8504 630.9832 657.2407 669.6326 703.7002 715.8352 719.2426 747.8885 758.7501 790.3767 803.9673 833.0082 871.1229 904.5410 916.3511 937.7738 947.2232 982.5130 994.6085 997.0545 1010.6203 1041.3250 1042.5466 1079.5458 1126.1223 1132.4107 1171.7384 1185.3767 1190.3810 1243.4859 1266.7851 1273.8068 1310.9800 1367.1481 1375.1177 1395.0760 1413.8524 1429.1299 1456.4040 1461.3946 1480.7321 1481.8842 1513.1872 1525.1296 1579.1961 1591.9545 1613.4331 1615.2562 1656.1070 2950.6696 3018.7551 3089.0408 3135.2880 3143.3082 3159.7187 3177.2621 3177.9575 3195.0665 3198.9075 3472.5950 3537.5514 8.1168 6.0900 7.7911 5.7091 4.7682 4.2892 17.0357 4.9472 1.0917 4.8345 3.4160 9.7358 4.0957 4.9448 8.7319 3.7029 10.0447 9.0461 7.1448 2.7746 2.8709 3.8216 1.6630 6.8360 3.1169 4.3587 6.3399 6.8522 1.2455 7.1661 8.8262 3.8318 3.7208 6.1587 1.2404 5.8128 1.2895 5.9023 1.3451 5.7000 1.3688 1.3435 1.3561 1.5350 1.3119 7.1291 6.6051 1.9575 1.5122 2.1176 1.6211 1.5614 1.0660 2.3884 2.3172 1.6188 1.5728 1.9712 1.9899 5.0580 6.6600 1.3093 3.5301 2.6722 1.9207 2.3985 1.0442 1.4540 1.9931 2.4641 4.8407 5.7058 6.3703 6.4200 3.4241 1.0404 1.0980 1.0942 1.0899 1.0866 1.0919 1.0984 1.0958 1.0952 1.0931 1.0761 1.0756 0.0007 0.0040 0.0138 0.0190 0.0200 0.0311 0.1391 0.0688 0.0218 0.1022 0.0955 0.2951 0.1680 0.2587 0.4968 0.2175 0.7601 0.7237 0.7331 0.3027 0.3334 0.4522 0.2277 1.1148 0.5445 0.8840 1.4167 1.6074 0.3170 1.8932 2.5751 1.1569 1.1341 2.0296 0.4208 2.1394 0.4911 2.4131 0.6014 2.7478 0.6772 0.6961 0.7169 0.8730 0.7646 4.1756 3.9747 1.2506 0.9684 1.4541 1.2113 1.1797 0.8623 1.9773 1.9346 1.4748 1.4870 1.8845 2.0150 5.5701 7.4200 1.5014 4.1576 3.2156 2.4003 3.0180 1.3489 1.8813 2.6888 3.3770 7.1126 8.5198 9.7705 9.8688 5.5332 5.3369 5.8953 6.1518 6.3125 6.3255 6.4232 6.5333 6.5206 6.5869 6.5903 7.6458 7.9309 0.6326 1.0411 0.4767 8.2994 1.0194 0.0146 2.9189 0.1260 0.6815 1.4523 0.7912 1.7306 3.4322 0.6503 10.8720 2.5571 3.1525 11.0725 2.0505 1.5552 22.9824 0.5421 0.3077 20.6567 8.7574 6.4248 8.5687 4.9666 101.7961 18.3483 32.4239 0.0298 6.0560 2.5595 116.3252 1.1576 43.2548 25.9755 4.5371 41.7294 30.1950 0.9465 6.5676 22.5366 3.0302 40.9705 12.5411 8.9281 6.0623 5.8509 3.8182 3.3964 0.0766 46.9351 274.9491 51.7618 77.8863 66.4799 72.7913 83.4725 198.4093 8.1908 156.9258 89.2137 128.8922 1.7490 15.3524 204.9542 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