Gaussian 09 GINC-KIMIK2032 CBGUSER 000210892 EM64L-G09RevD.01 20-Nov-2017 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 217.5714999999999 0 1 AuxInfo=1/0/N:8,9,10,11,15,13,14,12,1,7,6,4,5,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:27ClONN2N2N2NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s3;s2s8;s2s9;s3s4s5;s4s6;s5s6s7;s1s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13551.inp" -scrdir="/scratch/" chk=000210892.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 000210892 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 15 15 15 10 11 8 9 12 12 13 12 14 13 14 14 26 27 10 16 17 11 18 19 20 21 22 23 15 24 25 1.7827 1.4431 1.4426 1.4911 1.4908 1.3919 1.3973 1.3636 1.387 1.3837 1.3651 1.3948 1.3767 1.0096 1.0083 1.5365 1.1158 1.1145 1.5371 1.1145 1.1147 1.105 1.104 1.1041 1.1049 1.5042 1.1113 1.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 12 12 13 14 14 26 3 3 3 10 10 16 3 3 3 11 11 18 2 2 2 8 8 20 2 2 2 9 9 22 3 3 4 4 4 6 5 5 6 1 1 1 13 13 24 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 9 12 12 13 14 14 26 27 27 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 5 5 6 15 15 6 7 7 13 24 25 24 25 25 113.3201 112.2092 119.311 119.3621 116.3079 115.5145 115.1961 119.4458 119.7627 118.2328 110.4558 110.8494 106.9336 111.042 110.584 106.8377 110.4069 106.9679 110.8875 110.5211 111.0098 106.9151 110.5389 102.2104 109.2211 112.2875 112.0877 110.0345 110.5311 109.2375 102.2262 112.0632 112.2855 110.041 118.2208 118.3995 123.1516 125.1911 117.5234 117.2768 124.5329 117.8899 117.5364 108.4797 108.1669 108.112 111.3773 111.4217 109.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 13 13 12 12 14 14 12 12 14 14 13 13 26 26 27 27 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 6 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 14 14 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 8 20 21 9 22 23 10 16 17 10 16 17 11 18 19 11 18 19 4 5 4 5 3 5 6 15 3 4 6 7 4 15 5 7 5 6 5 6 2 20 21 2 20 21 2 20 21 2 22 23 2 22 23 2 22 23 1 24 25 1 24 25 -58.0576 -177.7569 65.7139 58.1138 -65.6327 177.8159 -53.5017 -177.0148 66.8838 93.281 -30.2321 -146.3335 53.5335 -66.7689 176.9977 -93.2304 146.4673 30.2338 19.4833 -165.8289 163.8969 -21.4152 170.4548 -3.963 3.1072 -178.0019 -171.9819 2.4265 0.1489 -177.467 -0.7747 -179.6681 -0.9662 176.6575 -172.0928 10.122 -10.5437 171.6711 54.4074 167.8393 -67.6958 177.809 -68.7591 55.7058 -63.7665 49.6654 174.1302 -54.5183 67.5834 -167.9636 63.6284 -174.27 -49.8169 -177.9115 -55.8098 68.6432 85.6421 -33.2947 -155.4622 -95.3777 145.6855 23.5181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6368 LenP2D= 21085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.65D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00581 0.00708 0.00980 0.01503 0.01624 0.01805 0.01839 0.01877 0.01937 0.01998 0.02198 0.03243 0.03740 0.04012 0.04855 0.04970 0.05317 0.05474 0.05780 0.06167 0.06295 0.06340 0.07528 0.08871 0.08958 0.08968 0.09075 0.10901 0.11630 0.11883 0.13274 0.15665 0.15945 0.16001 0.16079 0.16650 0.16840 0.21311 0.22791 0.23080 0.24994 0.24999 0.25001 0.25015 0.25067 0.25684 0.26984 0.27589 0.28879 0.31969 0.32038 0.32083 0.32127 0.32318 0.32330 0.32402 0.32434 0.32536 0.33144 0.33196 0.33239 0.33314 0.38004 0.38140 0.43806 0.45808 0.46076 0.46315 0.46747 0.47746 0.49537 0.50083 0.51606 0.53666 RFO step: Lambda=-1.87189386D-06. 1 2 3 0.00257991 0.00000556 0.00000000 0.00002644 0.00002622 0.00002622 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 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 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 3.58976 2.78606 2.78412 2.79233 2.79006 2.59455 2.61971 2.57240 2.60089 2.58180 2.57871 2.61610 2.58722 1.92203 1.92139 2.91244 2.08086 2.09502 2.91423 2.09523 2.08091 2.08266 2.10035 2.10064 2.08289 2.84139 2.07333 2.07295 1.92451 2.00409 2.13970 2.13939 2.00562 2.00568 1.98744 2.07273 2.08809 2.12177 1.90837 1.89173 1.90105 1.95139 1.90964 1.90099 1.90831 1.90172 1.89305 1.90912 1.94902 1.90203 1.94114 1.83985 1.91580 1.93530 1.91776 1.91258 1.94116 1.91676 1.84013 1.91637 1.93582 1.91227 2.05153 2.06184 2.16981 2.20364 2.04202 2.03753 2.19401 2.05688 2.03229 1.91610 1.83514 1.83665 1.94922 1.94502 1.97429 -1.03063 -3.12935 1.09540 1.03053 -1.09442 3.13006 -0.93472 -3.06596 1.15131 2.20618 0.07494 -1.99098 0.93456 -1.15120 3.06368 -2.20633 1.99109 -0.07722 -0.00689 3.13591 3.13395 -0.00643 3.12937 -0.01352 0.02091 -3.12257 3.14105 0.00076 0.00712 -3.13631 -0.01406 3.12942 -0.00115 -3.14094 -3.11836 0.02157 -0.01341 3.12652 0.96045 3.00176 -1.16445 3.05545 -1.18642 0.93055 -1.12027 0.92105 3.03802 -0.96102 1.16416 -3.00302 1.12017 -3.03784 -0.92183 -3.05612 -0.93094 1.18507 1.54507 -0.48336 -2.71033 -1.59822 2.65653 0.42956 -0.00030 0.00023 0.00012 0.00008 0.00010 0.00007 0.00011 0.00007 -0.00002 0.00008 -0.00007 -0.00003 0.00000 -0.00008 -0.00008 0.00006 -0.00002 -0.00004 0.00010 -0.00004 -0.00001 0.00001 0.00005 0.00003 0.00002 -0.00010 0.00000 -0.00001 -0.00007 -0.00002 0.00002 0.00000 0.00005 0.00011 0.00002 -0.00006 -0.00009 0.00014 0.00001 0.00003 0.00000 -0.00014 -0.00002 0.00012 0.00001 0.00002 0.00001 -0.00003 -0.00009 0.00008 0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00005 0.00000 0.00005 0.00009 -0.00014 0.00000 0.00004 -0.00003 -0.00004 0.00006 -0.00002 0.00023 -0.00005 -0.00005 -0.00016 -0.00013 0.00018 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00012 -0.00004 -0.00004 0.00011 -0.00005 0.00001 0.00002 -0.00009 0.00002 0.00004 -0.00008 0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00006 -0.00004 0.00001 0.00004 -0.00001 -0.00007 0.00011 -0.00003 -0.00008 0.00008 -0.00009 -0.00009 0.00007 -0.00007 0.00009 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00015 0.00013 0.00011 0.00008 0.00007 -0.00014 -0.00004 0.00000 -0.00007 -0.00007 0.00004 0.00006 0.00004 -0.00002 -0.00002 0.00024 -0.00002 -0.00012 0.00021 -0.00013 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00021 -0.00018 -0.00012 -0.00018 -0.00006 0.00001 0.00009 -0.00013 -0.00011 0.00023 -0.00006 0.00014 -0.00037 -0.00032 -0.00008 0.00069 -0.00010 -0.00029 0.00011 -0.00010 -0.00021 0.00059 0.00005 -0.00007 -0.00013 0.00025 -0.00006 -0.00005 0.00000 -0.00010 -0.00006 -0.00004 0.00021 -0.00002 -0.00006 -0.00008 0.00012 -0.00005 0.00006 -0.00001 -0.00010 0.00007 0.00003 0.00016 -0.00038 -0.00029 -0.00001 -0.00002 0.00049 -0.00003 -0.00031 -0.00015 0.00014 0.00026 0.00036 -0.00027 0.00007 -0.00062 -0.00441 -0.00407 -0.00476 0.00038 0.00073 0.00012 0.00451 0.00486 0.00426 0.00263 0.00201 -0.00184 -0.00246 -0.00022 0.00044 -0.00075 0.00086 0.00073 0.00006 -0.00035 -0.00023 0.00050 -0.00110 0.00010 -0.00002 -0.00042 -0.00030 0.00015 0.00027 0.00018 0.00028 0.00035 0.00012 0.00022 0.00029 0.00072 0.00082 0.00088 -0.00041 -0.00056 -0.00047 -0.00088 -0.00103 -0.00094 -0.00035 -0.00050 -0.00041 -0.00142 -0.00106 -0.00170 0.00003 0.00039 -0.00025 -0.00180 0.00049 0.00017 0.00028 0.00036 0.00029 0.00019 0.00011 -0.00008 0.00023 -0.00019 -0.00021 -0.00007 -0.00013 -0.00014 -0.00002 -0.00007 -0.00004 0.00015 -0.00004 -0.00004 0.00005 0.00017 0.00012 0.00008 -0.00018 0.00001 0.00000 -0.00087 -0.00009 0.00005 0.00004 0.00023 0.00038 -0.00002 -0.00025 -0.00051 0.00071 0.00003 0.00003 0.00010 -0.00146 0.00000 0.00132 0.00001 0.00036 -0.00001 -0.00001 -0.00095 0.00062 0.00016 0.00032 -0.00044 0.00041 -0.00021 -0.00023 0.00023 -0.00038 0.00045 -0.00051 0.00035 -0.00012 0.00014 0.00038 -0.00053 0.00003 0.00005 -0.00009 -0.00010 0.00018 -0.00007 0.00112 0.00023 0.00020 -0.00116 -0.00086 0.00068 -0.00070 -0.00148 -0.00117 0.00064 0.00139 0.00146 0.00046 0.00220 0.00054 0.00324 0.00498 0.00332 -0.00056 -0.00078 -0.00173 -0.00334 -0.00356 -0.00451 -0.00395 -0.00186 -0.00096 0.00114 0.00295 0.00071 0.00065 -0.00139 -0.00208 0.00016 -0.00252 0.00421 -0.00263 -0.00060 0.00365 -0.00300 -0.00248 0.00363 -0.00400 0.00211 0.00049 0.00125 0.00109 -0.00038 0.00038 0.00022 0.00035 0.00111 0.00094 -0.00038 -0.00105 -0.00130 0.00007 -0.00060 -0.00086 0.00023 -0.00044 -0.00069 0.00186 0.00159 0.00229 0.00003 -0.00025 0.00045 -0.00165 0.00064 0.00030 0.00035 0.00041 0.00015 0.00015 0.00011 -0.00016 0.00016 -0.00016 -0.00015 -0.00003 -0.00015 -0.00016 0.00022 -0.00009 -0.00016 0.00036 -0.00017 -0.00006 0.00006 0.00019 0.00013 0.00009 -0.00021 -0.00001 -0.00003 -0.00109 -0.00019 0.00013 0.00006 0.00016 0.00039 0.00007 -0.00037 -0.00061 0.00094 -0.00006 0.00019 -0.00027 -0.00177 -0.00007 0.00200 -0.00012 0.00007 0.00012 -0.00009 -0.00115 0.00120 0.00022 0.00025 -0.00058 0.00066 -0.00027 -0.00028 0.00024 -0.00049 0.00040 -0.00055 0.00056 -0.00013 0.00009 0.00031 -0.00040 -0.00001 0.00011 -0.00010 -0.00021 0.00024 -0.00005 0.00128 -0.00015 -0.00009 -0.00117 -0.00088 0.00118 -0.00074 -0.00181 -0.00133 0.00079 0.00166 0.00184 0.00019 0.00227 -0.00009 -0.00116 0.00091 -0.00145 -0.00019 -0.00005 -0.00161 0.00116 0.00131 -0.00025 -0.00133 0.00014 -0.00279 -0.00132 0.00272 0.00115 -0.00010 -0.00053 -0.00135 0.00023 -0.00288 0.00398 -0.00213 -0.00170 0.00375 -0.00302 -0.00289 0.00333 -0.00385 0.00237 0.00065 0.00152 0.00142 -0.00027 0.00060 0.00050 0.00106 0.00192 0.00183 -0.00077 -0.00160 -0.00176 -0.00080 -0.00164 -0.00180 -0.00010 -0.00093 -0.00110 0.00044 0.00053 0.00059 0.00005 0.00014 0.00021 3.58811 2.78670 2.78442 2.79268 2.79046 2.59470 2.61986 2.57251 2.60073 2.58196 2.57855 2.61595 2.58719 1.92188 1.92123 2.91266 2.08077 2.09486 2.91459 2.09506 2.08085 2.08272 2.10054 2.10078 2.08298 2.84118 2.07332 2.07292 1.92343 2.00390 2.13983 2.13945 2.00579 2.00607 1.98752 2.07236 2.08748 2.12272 1.90831 1.89192 1.90078 1.94963 1.90957 1.90299 1.90819 1.90180 1.89317 1.90903 1.94786 1.90324 1.94136 1.84011 1.91522 1.93596 1.91749 1.91230 1.94140 1.91627 1.84053 1.91582 1.93637 1.91214 2.05162 2.06215 2.16940 2.20362 2.04213 2.03743 2.19381 2.05712 2.03224 1.91737 1.83499 1.83656 1.94806 1.94414 1.97547 -1.03137 -3.13116 1.09408 1.03132 -1.09276 3.13189 -0.93452 -3.06369 1.15122 2.20501 0.07585 -1.99243 0.93437 -1.15125 3.06207 -2.20517 1.99240 -0.07747 -0.00822 3.13606 3.13116 -0.00775 3.13209 -0.01237 0.02080 -3.12311 3.13969 0.00099 0.00424 -3.13233 -0.01619 3.12771 0.00260 3.13923 -3.12125 0.02490 -0.01726 3.12889 0.96110 3.00328 -1.16303 3.05518 -1.18583 0.93106 -1.11921 0.92297 3.03985 -0.96178 1.16256 -3.00478 1.11937 -3.03947 -0.92363 -3.05622 -0.93187 1.18397 1.54551 -0.48283 -2.70974 -1.59817 2.65668 0.42977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000071 0.009668 0.002580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.236453e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 15 15 15 10 11 8 9 12 12 13 12 14 13 14 14 26 27 10 16 17 11 18 19 20 21 22 23 15 24 25 1.8996 1.4743 1.4733 1.4776 1.4764 1.373 1.3863 1.3613 1.3763 1.3662 1.3646 1.3844 1.3691 1.0171 1.0168 1.5412 1.1011 1.1086 1.5421 1.1087 1.1012 1.1021 1.1115 1.1116 1.1022 1.5036 1.0972 1.097 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 10 8 8 9 12 12 13 14 14 26 3 3 3 10 10 16 3 3 3 11 11 18 2 2 2 8 8 20 2 2 2 9 9 22 3 3 4 4 4 6 5 5 6 1 1 1 13 13 24 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 9 12 12 13 14 14 26 27 27 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 5 5 6 15 15 6 7 7 13 24 25 24 25 25 110.2665 114.8261 122.596 122.5779 114.9138 114.9171 113.8722 118.7586 119.6385 121.5685 109.3413 108.388 108.9221 111.8066 109.4146 108.9185 109.3381 108.9605 108.4637 109.3848 111.6703 108.9785 111.2192 105.4159 109.7672 110.8844 109.8793 109.5826 111.2206 109.8224 105.4318 109.7997 110.9141 109.565 117.5442 118.135 124.3208 126.2591 116.9989 116.742 125.7077 117.8506 116.4417 109.7842 105.1457 105.2325 111.6823 111.4413 113.1186 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002 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 11 11 11 10 10 10 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 13 13 12 12 14 14 12 12 14 14 13 13 26 26 27 27 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 14 14 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 8 20 21 9 22 23 10 16 17 10 16 17 11 18 19 11 18 19 4 5 4 5 3 5 6 15 3 4 6 7 4 15 5 7 5 6 5 6 2 20 21 2 20 21 2 20 21 2 22 23 2 22 23 2 22 23 1 24 25 1 24 -59.0506 -179.2985 62.762 59.0449 -62.7057 179.339 -53.5555 -175.6663 65.965 126.4046 4.2937 -114.075 53.5465 -65.9588 175.5357 -126.4135 114.0812 -4.4243 -0.395 179.6745 179.5619 -0.3685 179.2995 -0.7748 1.1978 -178.9103 179.9689 0.0436 0.4077 -179.6973 -0.8055 179.3024 -0.0661 180.0376 -178.6687 1.2361 -0.7685 179.1362 55.0295 171.9882 -66.7179 175.0642 -67.9771 53.3168 -64.1867 52.772 174.0659 -55.0622 66.7015 -172.0603 64.1811 -174.0552 -52.817 -175.1027 -53.339 67.8993 88.5261 -27.6942 -155.2904 -91.5715 152.2081 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,15,13,14,12,1,7,6,4,5,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:27ClONN2N2N2NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s3;s2s8;s2s9;s3s4s5;s4s6;s5s6s7;s1s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.840807 0.000000 5.469019 2.855552 0.000000 3.361125 4.622764 2.393554 0.000000 5.116867 4.638890 2.386957 2.448689 0.000000 3.460939 6.462754 4.158323 2.422514 2.459296 0.000000 5.672425 6.833107 4.748752 4.123915 2.364763 2.369838 0.000000 5.658730 2.449343 1.491132 2.816190 3.740660 5.071628 6.064399 0.000000 6.874919 2.449272 1.490803 3.745173 2.822714 5.095236 5.028944 2.475177 0.000000 6.702283 1.443102 2.487120 3.668027 4.413844 5.787103 6.647323 1.536508 2.886224 0.000000 7.730428 1.442553 2.486601 4.402823 3.688875 5.806353 5.743567 2.885701 1.537096 2.410746 0.000000 4.536253 3.880636 1.391865 1.397310 1.387033 2.773730 3.603074 2.488542 2.488903 3.329703 3.329240 0.000000 2.672206 5.863432 3.609649 1.363584 2.762056 1.365150 3.584898 4.179363 4.832165 4.949180 5.496811 2.345360 0.000000 4.617551 5.878396 3.616999 2.748788 1.383705 1.394773 1.376697 4.830064 4.204425 5.500079 4.973588 2.343478 2.330284 0.000000 1.782687 6.912971 4.840112 2.453127 4.266295 2.451243 4.820303 5.075259 6.175143 5.799015 6.757959 3.722901 1.504243 3.710595 0.000000 4.797722 3.419600 2.157040 2.382120 4.021531 4.794541 6.196967 1.115798 3.446429 2.199319 3.897634 2.641316 3.686679 4.864608 4.310951 0.000000 6.253667 2.756039 2.105614 3.719641 4.474870 5.936274 6.821281 1.114480 2.747189 2.192492 3.309145 3.316508 5.063978 5.630887 5.924130 1.790943 0.000000 7.403469 2.754064 2.105831 4.484915 3.719270 5.958182 5.892770 2.746675 1.114549 3.307777 2.192258 3.317608 5.630981 5.089473 6.916682 3.761463 2.546684 0.000000 7.034390 3.418201 2.156387 4.031861 2.391819 4.838676 4.298486 3.445793 1.114694 3.897377 2.198591 2.642277 4.879274 3.723205 6.329845 4.295414 3.760945 1.791009 0.000000 7.265176 1.994493 3.453114 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-662.5411 -308.8937 -43.0480 -33.3879 -51.4289 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 0 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,15,13,14,12,1,7,6,4,5,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:27ClONN2N2N2NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s3;s2s8;s2s9;s3s4s5;s4s6;s5s6s7;s1s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.188769 0.000000 5.630283 2.865539 0.000000 3.492490 4.938499 2.359494 0.000000 5.190201 4.945638 2.358284 2.442877 0.000000 3.524298 6.861175 4.129809 2.431544 2.447635 0.000000 5.658976 7.204702 4.699377 4.104140 2.342798 2.340703 0.000000 5.767821 2.488713 1.477639 2.810122 3.739763 5.073157 6.044322 0.000000 6.957844 2.488685 1.476434 3.742687 2.817142 5.087006 5.002393 2.489027 0.000000 7.098251 1.474320 2.463164 3.985349 4.674766 6.157489 6.962238 1.541194 2.897707 0.000000 8.069108 1.473292 2.462923 4.671815 3.997573 6.169249 6.107154 2.897592 1.542142 2.418468 0.000000 4.644903 4.164410 1.372977 1.386292 1.376331 2.756891 3.568069 2.500864 2.499581 3.590233 3.589957 0.000000 2.793374 6.227057 3.569862 1.361257 2.737535 1.364595 3.550046 4.170543 4.815734 5.304413 5.811837 2.316187 0.000000 4.662608 6.233181 3.571866 2.735181 1.366232 1.384381 1.369099 4.812826 4.182422 5.810982 5.316465 2.311994 2.303839 0.000000 1.899620 7.284310 4.803021 2.443808 4.241071 2.443244 4.783652 5.064311 6.160368 6.165322 7.069198 3.694507 1.503599 3.684105 0.000000 4.954804 3.450121 2.102966 2.291910 3.937707 4.713753 6.088090 1.101143 3.414282 2.201962 3.872903 2.568391 3.602765 4.761030 4.239990 0.000000 6.040199 2.774973 2.115408 3.501212 4.322118 5.708597 6.609371 1.108639 2.790661 2.177214 3.333846 3.172915 4.820922 5.418566 5.665373 1.798110 0.000000 7.247392 2.774740 2.114934 4.328087 3.504170 5.722129 5.612743 2.790978 1.108746 3.333966 2.177740 3.172327 5.420791 4.833408 6.717760 3.780699 2.635356 0.000000 7.079417 3.448855 2.102909 3.946014 2.305688 4.740957 4.204061 3.415165 1.101170 3.872649 2.201119 2.568320 4.772302 3.622391 6.224570 4.197540 3.781475 1.798892 0.000000 7.537178 2.062057 3.423536 4.720469 5.692337 7.022469 7.986718 2.191097 3.878442 1.102097 3.341110 4.524535 6.045665 6.789895 6.726875 2.608869 2.480471 4.122527 4.906067 0.000000 7.107659 2.125404 2.772251 3.898015 4.621659 5.918309 6.766873 2.185311 3.312266 1.111460 2.693157 3.606421 5.098582 5.636865 5.915858 2.506274 3.097288 4.019050 4.089146 1.808611 0.000000 8.102492 2.125323 2.771030 4.614999 3.912319 5.929501 5.854549 3.311631 2.185232 2.693316 1.111612 3.604862 5.637789 5.108615 6.876693 4.089048 4.018531 3.097216 2.504009 3.675508 2.488358 0.000000 9.047598 2.061474 3.423504 5.691411 4.734123 7.039833 6.691362 3.878874 2.192401 3.341610 1.102218 4.524206 6.792933 6.061363 8.099265 4.906709 4.123219 2.481721 2.607775 4.114148 3.675299 1.808638 0.000000 2.429281 7.023158 4.842512 2.589612 4.760341 3.329900 5.631252 4.807361 6.277299 5.766930 7.006866 3.952188 2.164152 4.438692 1.097158 3.846702 5.450953 6.853431 6.503148 6.195266 5.468110 6.795748 8.082238 0.000000 2.430404 8.150120 5.659834 3.335723 4.755502 2.570718 4.805769 6.040351 6.946400 7.063450 7.831640 4.454453 2.161017 3.932211 1.096960 5.247810 6.698161 7.571673 6.885086 7.666812 6.706568 7.532081 8.845382 1.830896 0.000000 5.654856 8.153360 5.589886 4.670508 3.262109 2.499327 1.017095 6.871127 5.991987 7.825417 7.089353 4.370778 3.848867 2.061270 4.845277 6.802425 7.446095 6.593759 5.217809 8.826519 7.581503 6.794450 7.696009 5.782221 4.654322 0.000000 6.541033 7.097180 4.810692 4.699584 2.531064 3.271087 1.016756 6.245658 4.804727 7.065297 5.869792 3.893015 4.368833 2.070030 5.694195 6.460869 6.760980 5.371881 3.861143 8.126256 6.918680 5.651739 6.303002 6.489182 5.784532 1.775121 0.000000 0.8330192 0.2953715 0.2305179 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6306 LenP2D= 20895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.57D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1119.95403604290 -1119.98065302201 -0.026616979113 -1120.14363354276 -0.162980520751 -1120.13948182321 0.004151719550 -1120.15952486000 -0.020043036784 -1120.16361471568 -0.004089855687 -1120.16376124913 -0.000146533448 -1120.16379522356 -0.000033974431 -1120.16379790065 -0.000002677089 -1120.16373185387 0.000066046784 -1120.16373211702 -0.000000263151 -1120.16373205694 0.000000060076 -1120.16373229708 -0.000000240135 -1120.16373231235 -0.000000015271 -1120.16373231292 -0.000000000573 -1120.16373231299 -0.000000000066 -1120.16373231302 -0.000000000033 -1120.16373231 17 1.115969540340e+03 -4.847664896682e+03 1.504590427505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97039937e-01 -1.12031788e+00 -3.60891418e-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 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018200611 0.016532810 0.033742713 -0.020937091 0.003215461 -0.001061302 0.003414725 -0.001831979 -0.020463232 -0.007373327 -0.000654534 0.003571058 0.005386474 0.001964467 -0.001556615 0.001141535 -0.009693542 0.001515372 -0.000734258 0.009901645 0.004850847 0.007558971 0.012586486 0.011520296 0.003014115 -0.011615811 0.013371469 -0.004298117 0.007631311 0.001869068 -0.006296243 -0.005143367 0.002710689 0.017255770 -0.002189707 0.005262069 -0.012954717 -0.012626142 -0.006287662 -0.009341400 0.012829729 -0.001814845 -0.009372488 -0.006081293 -0.038297888 -0.002954996 -0.010325738 -0.000950499 -0.000317367 -0.002057322 -0.005593622 0.000267485 0.000976274 -0.005868277 0.000789609 0.009822917 -0.002274446 0.007129112 0.003612304 0.000083514 0.006254215 0.001921243 -0.002135907 0.005250672 -0.004117142 -0.001678056 0.005524918 -0.005748395 0.000844965 0.001282247 -0.006445056 0.004741334 -0.006971236 -0.000833941 0.006050778 0.007747637 0.002888645 -0.003630682 -0.008666855 -0.004519321 0.001478863 0.038297888 0.009402575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1120.17716109677 -1120.17731288420 -0.000151787436 -1120.17730885305 0.000004031151 -1120.17731471963 -0.000005866576 -1120.17739493813 -0.000080218502 -1120.17739496243 -0.000000024296 -1120.17739509609 -0.000000133663 -1120.17739530238 -0.000000206295 -1120.17739533072 -0.000000028333 -1120.17739533156 -0.000000000839 -1120.17739533164 -0.000000000087 -1120.17739533167 -0.000000000026 -1120.17739533 12 1.115933895003e+03 -4.823038392585e+03 1.492298301596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.681078 -18.769425 -14.044021 -14.029131 -14.003004 -14.001053 -14.000185 -10.018174 -10.013945 -9.986657 -9.953588 -9.952006 -9.950858 -9.939564 -9.937574 -9.159508 -6.985764 -6.971549 -6.971180 -0.955200 -0.942578 -0.893081 -0.862310 -0.818680 -0.795230 -0.758008 -0.715718 -0.676901 -0.653329 -0.610307 -0.594195 -0.573859 -0.537098 -0.522422 -0.496428 -0.467515 -0.457195 -0.434318 -0.432789 -0.420568 -0.418484 -0.406658 -0.388563 -0.386152 -0.377823 -0.366150 -0.363708 -0.333442 -0.329882 -0.328644 -0.314723 -0.293332 -0.269872 -0.247901 -0.244545 -0.227261 -0.221621 -0.216262 -0.215211 -0.195783 -0.084464 -0.043150 -0.001418 0.042530 0.060284 0.072116 0.083230 0.092508 0.100644 0.103123 0.113071 0.117793 0.121090 0.139253 0.141955 0.150682 0.154180 0.164371 0.169646 0.173231 0.176729 0.191654 0.195564 0.198686 0.209870 0.212181 0.219482 0.251836 0.252704 0.268190 0.275295 0.281324 0.289131 0.289493 0.301026 0.306731 0.315587 0.323399 0.343068 0.349150 0.356795 0.358772 0.363842 0.379296 0.381476 0.387520 0.397954 0.408884 0.437957 0.449404 0.453394 0.465263 0.473286 0.503308 0.517545 0.532196 0.547269 0.550924 0.572491 0.605934 0.631002 0.647001 0.663321 0.689558 0.693646 0.701023 0.721793 0.731955 0.744514 0.754990 0.777522 0.799227 0.840848 0.858170 0.869807 0.877879 0.890521 0.905026 0.918274 0.947437 0.955142 0.965663 0.997815 1.022043 1.040045 1.072024 1.098702 1.113161 1.120726 1.126811 1.142961 1.162678 1.173817 1.201095 1.230291 1.254068 1.313377 1.361072 1.405787 1.462198 1.475210 1.497183 1.681100 5.911502 5.912702 5.930839 8.673741 22.392445 22.442151 22.445949 22.471718 22.536010 22.591313 22.597542 22.636581 31.442425 31.480314 31.507760 31.543283 31.559074 41.509518 217.545750 137.017169 29.118327 22.046074 22.045698 22.045379 22.045103 22.045542 15.957669 15.957305 15.956142 15.956267 15.958700 15.958684 15.957062 15.957087 21.398632 20.479478 20.497844 20.498382 1.844236 2.312903 1.982954 1.956392 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22403 0.97410 1.01224 1.08362 0.92993 1.80000 1.80065 1.78647 0.22812 0.22810 0.22911 0.88189 0.88984 0.71059 0.93136 0.94989 0.65792 1.13243 0.85935 0.95061 0.90076 1.12395 0.93992 1.33570 0.37221 0.15070 0.47844 1.15914 0.83115 0.81704 0.69707 0.96122 0.96012 1.16934 0.08587 0.06997 0.39126 1.15970 0.83035 0.88220 0.74009 0.93868 1.09378 0.91435 -0.02202 0.27355 0.30230 1.15963 0.83046 0.87555 0.72130 0.98497 1.03219 0.94898 0.09572 0.16582 0.32450 1.15974 0.83034 0.88702 0.73746 1.10254 0.91355 0.92049 0.29945 -0.06775 0.31549 1.15907 0.83134 0.82459 0.72077 1.00693 0.96344 1.18456 0.20154 0.18076 0.51012 1.17428 0.81421 0.73357 0.62663 0.91925 0.79811 0.93404 0.10022 0.10414 0.16625 1.17428 0.81421 0.73349 0.62445 0.85365 0.87416 0.92359 0.06703 0.14491 0.15905 1.17441 0.81418 0.74612 0.60192 0.82633 0.83940 0.92026 0.09809 0.12539 0.15379 1.17441 0.81418 0.74602 0.60194 0.89678 0.75593 0.93320 0.13809 0.07732 0.16117 1.17439 0.81431 0.78179 0.22323 0.86913 0.88079 0.79293 -0.01246 0.13817 0.17884 1.17447 0.81415 0.78503 0.29026 0.87997 0.89703 0.75535 0.04310 -0.03379 0.21963 1.17444 0.81428 0.78652 0.21804 0.88126 0.87158 0.77519 0.22304 0.04285 0.18736 1.17442 0.81403 0.73047 0.86591 0.92964 0.92188 0.75401 0.20164 0.18626 0.11925 0.50366 0.22272 0.51124 0.26262 0.51114 0.26254 0.50483 0.22960 0.51488 0.26163 0.51227 0.29045 0.51221 0.29101 0.51496 0.26287 0.50760 0.21725 0.50721 0.21283 0.48658 0.17338 0.48827 0.17996 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 Cl O N N N N N C C C C C C C C H H H H H H H H H H H H -0.061689 -0.244066 -0.142170 -0.112980 -0.139104 -0.098338 -0.583120 -0.370703 -0.368822 -0.299884 -0.299039 0.158885 0.174801 0.025438 -0.697491 0.273623 0.226137 0.226317 0.265569 0.223497 0.197270 0.196779 0.222165 0.275151 0.279963 0.340041 0.331769 0.00000 -4.71831109e-01 -1.21368150e+00 -5.99402534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1993 -3.0849 -1.5235 3.6436 -107.4946 -81.7625 -94.7599 -7.8654 -6.3887 -3.9992 -12.8223 12.9098 -0.0875 -7.8654 -6.3887 -3.9992 -25.6726 -102.3985 -20.5510 -17.7380 -63.5750 -25.4457 -26.3311 -11.0007 -17.0838 -9.9652 -4546.4844 -1291.6417 -278.6513 -239.1153 -156.6450 -371.1177 -85.1950 -68.8135 -65.4621 -818.0170 -716.8421 -305.7008 -60.3045 -56.3627 -51.9139 0 -1120.1773953 7.896E-9 1.374E-4 -9.5330683,9.5981331,-0.0650648,-5.8477613,-4.7498512,-2.9732886 C01 [X(C8H12Cl1N5O1)] -0.4718311 -1.2136815 -0.5994025 @ -0.000074676 -0.000032772 -0.000308274 -0.000301125 -0.000044080 0.000076622 0.000081486 0.000017413 -0.000035767 0.000082713 0.000022620 0.000084160 0.000029860 0.000152387 -0.000087179 -0.000084258 0.000049716 -0.000126745 0.000121630 -0.000235880 -0.000122599 0.000143281 0.000166607 0.000372954 0.000095588 -0.000106777 0.000292128 0.000194633 0.000196097 -0.000014781 0.000003753 -0.000119341 0.000008823 -0.000216245 -0.000141449 -0.000096544 0.000082108 0.000042129 -0.000316903 0.000163934 -0.000074153 0.000459061 0.000184800 0.000103085 0.000305592 -0.000086158 -0.000030071 -0.000223945 -0.000090748 -0.000126194 -0.000048384 -0.000035354 0.000080301 -0.000060370 -0.000050511 0.000007850 -0.000140940 -0.000028415 0.000002929 -0.000057532 -0.000000978 -0.000040932 -0.000047066 0.000034510 0.000017470 -0.000023395 -0.000026406 -0.000025872 -0.000037763 -0.000124173 -0.000027896 0.000089329 -0.000000652 -0.000112269 0.000071861 -0.000061649 0.000117203 -0.000008491 -0.000036946 0.000141878 -0.000003849 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,15,13,14,12,1,7,6,4,5,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:27ClONN2N2N2NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s3;s2s8;s2s9;s3s4s5;s4s6;s5s6s7;s1s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210892 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H12ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.5714999999999 0 1 AuxInfo=1/0/N:8,9,10,11,15,13,14,12,1,7,6,4,5,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:27ClONN2N2N2NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s3;s2s8;s2s9;s3s4s5;s4s6;s5s6s7;s1s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32665.inp" -scrdir="/scratch/" chk=000210892-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 000210892 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 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 (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| 0.000525 0.000155 0.027232 0.006469 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.713747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.6288139011 182 420 182 60 60 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 27 27 27 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 0 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,15,13,14,12,1,7,6,4,5,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:27ClONN2N2N2NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s3;s2s8;s2s9;s3s4s5;s4s6;s5s6s7;s1s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.188769 0.000000 5.630283 2.865539 0.000000 3.492490 4.938499 2.359494 0.000000 5.190201 4.945638 2.358284 2.442876 0.000000 3.524297 6.861176 4.129808 2.431543 2.447635 0.000000 5.658976 7.204703 4.699376 4.104139 2.342798 2.340704 0.000000 5.767821 2.488713 1.477639 2.810123 3.739763 5.073157 6.044322 0.000000 6.957844 2.488685 1.476433 3.742687 2.817142 5.087006 5.002392 2.489027 0.000000 7.098252 1.474320 2.463164 3.985349 4.674766 6.157489 6.962238 1.541194 2.897707 0.000000 8.069108 1.473292 2.462923 4.671815 3.997573 6.169249 6.107154 2.897592 1.542142 2.418468 0.000000 4.644904 4.164411 1.372977 1.386292 1.376331 2.756891 3.568068 2.500864 2.499580 3.590233 3.589956 0.000000 2.793374 6.227057 3.569861 1.361256 2.737535 1.364595 3.550046 4.170543 4.815733 5.304413 5.811837 2.316187 0.000000 4.662608 6.233181 3.571865 2.735180 1.366232 1.384381 1.369099 4.812826 4.182422 5.810982 5.316464 2.311994 2.303838 0.000000 1.899621 7.284310 4.803020 2.443808 4.241071 2.443244 4.783652 5.064311 6.160367 6.165322 7.069197 3.694507 1.503599 3.684105 0.000000 4.954804 3.450121 2.102966 2.291911 3.937707 4.713753 6.088090 1.101143 3.414282 2.201962 3.872903 2.568391 3.602765 4.761029 4.239989 0.000000 6.040198 2.774973 2.115409 3.501212 4.322119 5.708597 6.609371 1.108640 2.790661 2.177215 3.333847 3.172915 4.820921 5.418565 5.665372 1.798110 0.000000 7.247392 2.774741 2.114934 4.328087 3.504170 5.722129 5.612743 2.790979 1.108746 3.333966 2.177740 3.172327 5.420791 4.833407 6.717760 3.780700 2.635357 0.000000 7.079417 3.448855 2.102909 3.946013 2.305688 4.740957 4.204061 3.415164 1.101170 3.872649 2.201119 2.568319 4.772301 3.622390 6.224569 4.197540 3.781475 1.798892 0.000000 7.537178 2.062056 3.423536 4.720469 5.692337 7.022469 7.986717 2.191096 3.878442 1.102096 3.341109 4.524535 6.045664 6.789894 6.726874 2.608869 2.480471 4.122526 4.906067 0.000000 7.107659 2.125404 2.772251 3.898015 4.621660 5.918309 6.766873 2.185311 3.312266 1.111460 2.693157 3.606421 5.098582 5.636865 5.915858 2.506274 3.097287 4.019050 4.089146 1.808610 0.000000 8.102492 2.125324 2.771030 4.614999 3.912319 5.929502 5.854549 3.311632 2.185233 2.693317 1.111613 3.604862 5.637789 5.108615 6.876692 4.089048 4.018532 3.097217 2.504009 3.675508 2.488358 0.000000 9.047599 2.061475 3.423505 5.691412 4.734124 7.039833 6.691362 3.878875 2.192401 3.341611 1.102219 4.524206 6.792933 6.061364 8.099265 4.906710 4.123220 2.481721 2.607775 4.114148 3.675300 1.808639 0.000000 2.429281 7.023157 4.842511 2.589612 4.760341 3.329900 5.631252 4.807360 6.277298 5.766930 7.006865 3.952188 2.164152 4.438691 1.097158 3.846701 5.450952 6.853430 6.503147 6.195265 5.468110 6.795747 8.082238 0.000000 2.430404 8.150120 5.659834 3.335723 4.755502 2.570718 4.805770 6.040351 6.946400 7.063450 7.831640 4.454454 2.161017 3.932211 1.096961 5.247810 6.698160 7.571674 6.885086 7.666812 6.706569 7.532081 8.845383 1.830897 0.000000 5.654856 8.153361 5.589886 4.670507 3.262108 2.499327 1.017095 6.871126 5.991986 7.825417 7.089353 4.370777 3.848867 2.061270 4.845276 6.802425 7.446094 6.593759 5.217809 8.826518 7.581504 6.794449 7.696009 5.782220 4.654322 0.000000 6.541033 7.097181 4.810692 4.699584 2.531065 3.271087 1.016756 6.245658 4.804728 7.065298 5.869792 3.893015 4.368833 2.070030 5.694195 6.460869 6.760980 5.371881 3.861143 8.126256 6.918681 5.651739 6.303002 6.489182 5.784533 1.775121 0.000000 C8H12ClN5O 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 0 217.5714999999999 AuxInfo=1/0/N:8,9,10,11,15,13,14,12,1,7,6,4,5,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:27ClONN2N2N2NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s3;s2s8;s2s9;s3s4s5;s4s6;s5s6s7;s1s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8330193 0.2953715 0.2305179 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= 7021 NPrTT= 35330 LenC2= 6306 LenP2D= 20895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.57D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1119.97183336759 -1119.99919636634 -0.027362998747 -1120.15544457262 -0.156248206282 -1120.14726499955 0.008179573068 -1120.17317826484 -0.025913265286 -1120.17711122398 -0.003932959141 -1120.17734127344 -0.000230049457 -1120.17737465448 -0.000033381046 -1120.17737741668 -0.000002762195 -1120.17735522509 0.000022191586 -1120.17735533845 -0.000000113355 -1120.17735538530 -0.000000046855 -1120.17735558209 -0.000000196786 -1120.17735559024 -0.000000008150 -1120.17735559086 -0.000000000625 -1120.17735559090 -0.000000000032 -1120.17735559092 -0.000000000022 -1120.17735559 17 1.115933979593e+03 -4.823038398869e+03 1.492298249783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 3.21D+02 9.91D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 1.19D+02 1.65D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 4.40D-01 6.54D-02. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 3.76D-04 2.15D-03. 58 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 5.84D-08 2.02D-05. 10 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 7.09D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 1.18D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.57D-15 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.379 9.002 151.045 6.249 0.694 88.778 303.197 33.250 284.833 21.219 5.752 153.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1351.100S 2017-11-20T12:15:49.000+01:00 -100.68110 -18.76943 -14.04402 -14.02912 -14.00301 -14.00105 -14.00018 -10.01817 -10.01394 -9.98665 -9.95359 -9.95200 -9.95086 -9.93956 -9.93757 -9.15952 -6.98578 -6.97157 -6.97120 -0.95520 -0.94258 -0.89308 -0.86231 -0.81868 -0.79523 -0.75801 -0.71572 -0.67690 -0.65333 -0.61031 -0.59419 -0.57386 -0.53710 -0.52242 -0.49642 -0.46751 -0.45719 -0.43432 -0.43279 -0.42057 -0.41848 -0.40665 -0.38856 -0.38615 -0.37782 -0.36615 -0.36371 -0.33344 -0.32988 -0.32864 -0.31472 -0.29333 -0.26987 -0.24791 -0.24455 -0.22726 -0.22162 -0.21626 -0.21521 -0.19578 -0.08446 -0.04315 -0.00142 0.04254 0.06029 0.07213 0.08325 0.09250 0.10066 0.10313 0.11309 0.11780 0.12109 0.13926 0.14196 0.15069 0.15418 0.16438 0.16967 0.17324 0.17675 0.19167 0.19559 0.19868 0.20990 0.21228 0.21955 0.25194 0.25274 0.26821 0.27532 0.28137 0.28913 0.28950 0.30105 0.30674 0.31559 0.32339 0.34308 0.34916 0.35682 0.35879 0.36385 0.37931 0.38149 0.38756 0.39796 0.40890 0.43801 0.44943 0.45344 0.46528 0.47330 0.50334 0.51752 0.53219 0.54727 0.55097 0.57252 0.60592 0.63100 0.64701 0.66332 0.68953 0.69366 0.70103 0.72180 0.73197 0.74455 0.75499 0.77750 0.79926 0.84084 0.85818 0.86982 0.87788 0.89052 0.90502 0.91828 0.94745 0.95517 0.96566 0.99781 1.02206 1.04006 1.07203 1.09871 1.11316 1.12074 1.12683 1.14298 1.16269 1.17381 1.20109 1.23029 1.25407 1.31341 1.36112 1.40587 1.46221 1.47529 1.49717 1.68110 5.91154 5.91272 5.93081 8.67372 22.39245 22.44215 22.44595 22.47172 22.53601 22.59131 22.59754 22.63658 31.44243 31.48032 31.50777 31.54328 31.55908 41.50952 217.54573 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 Cl O N N N N N C C C C C C C C H H H H H H H H H H H H -0.061674 -0.244059 -0.142247 -0.113178 -0.139289 -0.098479 -0.583092 -0.370622 -0.368966 -0.300014 -0.298898 0.159317 0.174947 0.025537 -0.697501 0.273622 0.226094 0.226320 0.265595 0.223514 0.197294 0.196739 0.222151 0.275150 0.279973 0.340027 0.331739 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 Cl O N N N N N C C C C C C C C -0.061674 -0.244059 -0.142247 -0.113178 -0.139289 -0.098479 0.088674 0.129094 0.122948 0.120795 0.119992 0.159317 0.174947 0.025537 -0.142378 0.00000 -6.63353332e-01 1.18348194e+00 4.61942774e-01 1.80379216e+02 9.00161837e+00 1.51044799e+02 6.24941645e+00 6.94444116e-01 8.87782789e+01 -7.1910 -3.6818 0.0006 0.0015 0.0020 6.6984 28.7040 44.5755 56.0455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6930 44.5520 56.0448 95.5795 131.6516 158.1964 195.4614 234.0044 246.0585 257.2898 291.2815 337.4414 376.1305 402.5273 457.8342 502.4938 513.4985 526.0357 550.7193 557.7258 577.6124 613.3149 644.0923 711.4566 733.0888 790.2163 810.4597 832.0288 835.4757 895.9930 898.5972 908.4356 973.0636 1010.8448 1017.0905 1032.7500 1052.1121 1070.6350 1099.0805 1128.5934 1150.1749 1185.7628 1192.1153 1243.9125 1260.2580 1267.5383 1270.6426 1290.2458 1326.2568 1341.1772 1354.5019 1364.4658 1365.9758 1426.8533 1440.9611 1448.3073 1453.0622 1456.1203 1461.0355 1466.2978 1526.8824 1552.6919 1618.4863 2952.7779 2957.3936 2982.3981 2985.4708 3085.6222 3087.1563 3088.8509 3096.4229 3096.8578 3181.5180 3552.3222 3711.5475 8.6542 5.1630 3.8359 8.6377 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