Gaussian 09 GINC-KIMIK2023 CBGUSER 000150776 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.06379999999996 0 1 AuxInfo=1/0/N:10,9,11,5,6,7,4,8,1,2,3/E:(10,11)/CRV:3.3,4.2,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NN2NCCC3HHHHH/rB:;;;;;s1s4;s2s3s6;s4;s5s9;s4s5s6;s9;s9;s10;s10;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15663.inp" -scrdir="/scratch/" chk=000150776.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 14 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 6 9 9 9 10 10 7 8 8 7 9 11 10 11 8 11 16 10 12 13 14 15 1.2349 1.2352 1.236 1.3402 1.4484 1.3811 1.4852 1.3151 1.3532 1.3685 1.0165 1.529 1.0959 1.0958 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 10 8 8 11 1 2 2 3 4 4 4 10 10 12 5 5 5 9 9 14 4 4 5 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 11 11 11 11 16 16 4 3 6 6 10 12 13 12 13 13 9 14 15 14 15 15 5 6 6 124.4787 127.0026 108.5181 104.9665 121.1132 121.2932 117.5936 111.5105 126.2706 113.9184 119.8109 102.4113 111.7573 112.0512 110.683 110.7097 109.1132 107.6844 109.4655 109.6416 110.9652 110.9956 108.0783 116.3996 120.2775 123.3228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 7 7 7 11 11 11 7 7 9 9 11 11 11 10 10 11 11 16 16 8 8 16 16 4 4 4 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 11 11 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 1 1 10 12 13 10 12 13 5 6 5 6 9 14 15 4 6 2 3 2 3 4 5 4 5 5 14 15 5 14 15 5 14 15 0.3157 -179.9989 -179.0567 62.4393 -60.3833 1.2082 -117.2958 119.8817 179.6765 -0.4492 -0.5969 179.2774 1.1198 -119.611 121.9901 -0.359 179.7709 -179.9558 -0.0112 0.0395 179.9841 -179.9094 -0.0442 0.0951 179.9604 -1.4143 118.3698 -121.4316 117.8459 -122.37 -2.1714 -121.0296 -1.2455 118.9531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 100 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2756 LenP2D= 10063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.70D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00542 0.01432 0.01692 0.01914 0.02015 0.02108 0.02111 0.02260 0.04294 0.04656 0.05487 0.05883 0.08330 0.08827 0.11271 0.11383 0.11771 0.14972 0.18179 0.22687 0.24432 0.24875 0.25034 0.25788 0.29040 0.31218 0.33779 0.34108 0.34158 0.34221 0.34236 0.37044 0.39192 0.44060 0.45034 0.51273 0.55869 0.58661 0.61556 0.80912 0.88664 0.89858 RFO step: Lambda=-3.69881213D-06. 1 2 3 0.00193314 0.00000182 0.00000000 0.00000146 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.42376 2.43508 2.40634 2.60844 2.80817 2.72221 2.84363 2.46461 2.70073 2.62992 1.94229 2.96434 2.08492 2.08456 2.08436 2.08402 2.25846 2.11689 1.90783 1.86609 2.21059 1.99558 2.07701 1.99548 2.23268 1.97855 2.07195 1.75690 1.91660 1.91750 1.98771 1.98941 1.89134 1.88890 1.88996 1.89099 1.95447 1.95489 1.88273 2.00502 1.98232 2.29584 0.00165 3.14153 -3.13661 1.04545 -1.03315 0.00653 -2.09459 2.10999 3.13969 -0.00204 -0.00330 3.13815 0.00622 -2.11598 2.12952 -0.00198 3.13979 -3.14074 0.00254 -0.00195 3.14133 3.13901 -0.00275 0.00034 -3.14142 -0.00763 2.07430 -2.09109 2.04184 -2.15941 -0.04162 -2.05892 0.02301 2.14080 -0.00019 -0.00035 -0.00029 -0.00081 0.00004 -0.00017 0.00010 0.00028 0.00030 0.00035 0.00018 0.00037 0.00005 0.00009 0.00010 0.00013 -0.00003 -0.00022 0.00024 0.00007 0.00056 -0.00030 -0.00026 -0.00018 0.00023 -0.00003 -0.00020 -0.00012 0.00004 0.00005 0.00009 0.00005 -0.00010 -0.00007 0.00001 0.00001 0.00008 0.00008 -0.00011 -0.00012 -0.00015 0.00028 -0.00004 -0.00004 0.00000 -0.00006 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00005 0.00000 0.00000 0.00009 -0.00008 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00019 0.00021 0.00027 0.00004 -0.00052 0.00022 0.00018 -0.00028 0.00032 0.00014 0.00022 0.00006 0.00004 0.00008 0.00006 -0.00041 0.00018 0.00023 -0.00015 0.00064 -0.00017 -0.00046 0.00039 -0.00003 -0.00001 0.00003 -0.00017 0.00004 0.00010 0.00009 0.00018 -0.00023 -0.00001 -0.00002 0.00006 0.00004 0.00009 -0.00016 0.00009 0.00009 -0.00018 0.00012 -0.00003 0.00028 0.00025 0.00044 0.00041 0.00038 0.00057 -0.00009 -0.00009 -0.00021 -0.00021 0.00040 0.00036 0.00053 -0.00013 -0.00012 0.00039 -0.00039 0.00041 -0.00037 0.00005 0.00005 0.00003 0.00003 -0.00048 -0.00049 -0.00060 -0.00050 -0.00050 -0.00062 -0.00058 -0.00059 -0.00070 -0.00010 -0.00060 -0.00053 -0.00161 -0.00001 0.00032 0.00006 0.00018 0.00075 0.00018 0.00028 0.00092 0.00009 0.00020 0.00019 0.00031 0.00027 -0.00079 0.00053 0.00039 0.00119 -0.00085 -0.00033 -0.00066 0.00105 -0.00005 -0.00100 -0.00031 0.00032 0.00015 0.00064 0.00009 -0.00081 -0.00011 0.00024 -0.00002 0.00047 0.00039 -0.00097 -0.00048 -0.00039 0.00087 -0.00181 -0.00121 -0.00138 -0.00209 -0.00138 -0.00193 -0.00264 -0.00193 0.00036 0.00041 0.00085 0.00091 -0.00201 -0.00266 -0.00162 0.00077 0.00070 0.00016 -0.00030 0.00026 -0.00020 -0.00006 0.00001 -0.00017 -0.00010 0.00235 0.00286 0.00222 0.00283 0.00334 0.00269 0.00233 0.00284 0.00219 -0.00017 -0.00042 -0.00032 -0.00134 0.00003 -0.00020 0.00028 0.00036 0.00047 0.00050 0.00041 0.00114 0.00015 0.00024 0.00027 0.00036 -0.00014 -0.00061 0.00075 0.00024 0.00182 -0.00103 -0.00079 -0.00027 0.00103 -0.00006 -0.00097 -0.00048 0.00036 0.00025 0.00074 0.00027 -0.00104 -0.00011 0.00021 0.00004 0.00051 0.00047 -0.00113 -0.00039 -0.00030 0.00069 -0.00169 -0.00123 -0.00110 -0.00185 -0.00094 -0.00151 -0.00226 -0.00136 0.00027 0.00032 0.00064 0.00070 -0.00161 -0.00229 -0.00109 0.00064 0.00057 0.00055 -0.00069 0.00067 -0.00057 -0.00001 0.00005 -0.00014 -0.00007 0.00187 0.00237 0.00161 0.00234 0.00283 0.00208 0.00175 0.00225 0.00149 2.42359 2.43467 2.40602 2.60710 2.80821 2.72202 2.84391 2.46497 2.70120 2.63042 1.94271 2.96548 2.08507 2.08480 2.08463 2.08438 2.25831 2.11628 1.90859 1.86633 2.21241 1.99455 2.07622 1.99521 2.23371 1.97849 2.07098 1.75642 1.91696 1.91775 1.98844 1.98967 1.89030 1.88879 1.89017 1.89102 1.95498 1.95536 1.88160 2.00463 1.98202 2.29653 -0.00004 3.14030 -3.13771 1.04360 -1.03410 0.00502 -2.09685 2.10864 3.13996 -0.00172 -0.00266 3.13885 0.00460 -2.11827 2.12844 -0.00134 3.14036 -3.14019 0.00185 -0.00128 3.14076 3.13900 -0.00270 0.00021 -3.14149 -0.00576 2.07667 -2.08948 2.04418 -2.15657 -0.03954 -2.05718 0.02526 2.14229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000805 0.000177 0.005090 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.247443e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 6 6 6 9 9 9 10 10 7 8 8 7 9 11 10 11 8 11 16 10 12 13 14 15 1.2826 1.2886 1.2734 1.3803 1.486 1.4405 1.5048 1.3042 1.4292 1.3917 1.0278 1.5687 1.1033 1.1031 1.103 1.1028 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 7 9 10 8 8 11 1 2 2 3 4 4 4 10 10 12 5 5 5 9 9 14 4 4 5 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 11 11 11 11 16 16 4 3 6 6 10 12 13 12 13 13 9 14 15 14 15 15 5 6 6 129.4001 121.2891 109.3108 106.9192 126.6573 114.3385 119.0041 114.3323 127.9233 113.3627 118.7138 100.663 109.8132 109.8648 113.8871 113.9845 108.3657 108.226 108.2867 108.3456 111.9829 112.0068 107.8724 114.8791 113.5788 131.5421 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 9 11 7 7 7 11 11 11 7 7 9 9 11 11 11 10 10 11 11 16 16 8 8 16 16 4 4 4 12 12 12 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 11 11 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 1 1 10 12 13 10 12 13 5 6 5 6 9 14 15 4 6 2 3 2 3 4 5 4 5 5 14 15 5 14 15 5 14 0.0947 179.9965 -179.7146 59.9 -59.1954 0.3743 -120.0111 120.8936 179.8911 -0.1169 -0.1893 179.8027 0.3563 -121.2365 122.0127 -0.1133 179.8965 -179.9509 0.1458 -0.1116 179.9851 179.8521 -0.1576 0.0195 -179.9902 -0.4374 118.8488 -119.8107 116.9888 -123.725 -2.3845 -117.9677 1.3185 -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 = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.06379999999996 AuxInfo=1/0/N:10,9,11,5,6,7,4,8,1,2,3/E:(10,11)/CRV:3.3,4.2,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NN2NCCC3HHHHH/rB:;;;;;s1s4;s2s3s6;s4;s5s9;s4s5s6;s9;s9;s10;s10;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.117336 0.000000 6.080723 2.204486 0.000000 2.129579 4.554236 4.056475 0.000000 4.402484 4.016781 2.468455 2.291727 0.000000 4.091646 2.170760 2.240896 2.384531 2.362106 0.000000 1.234949 4.882425 4.949314 1.340237 3.569473 2.879859 0.000000 5.440380 1.235219 1.235966 3.628795 2.790801 1.353177 4.232767 0.000000 2.613418 5.732047 4.760518 1.448442 2.433752 3.596600 2.468220 4.660120 0.000000 4.064487 5.438018 3.941799 2.321165 1.485157 3.556966 3.630384 4.232723 1.528999 0.000000 3.458002 3.442794 2.676600 1.381092 1.315093 1.368482 2.435506 2.370146 2.296974 2.223503 0.000000 2.696208 6.383975 5.452621 2.115570 3.164194 4.267765 2.836476 5.342971 1.095861 2.173100 3.038516 0.000000 2.670304 6.414532 5.484250 2.119069 3.186487 4.292431 2.828391 5.373153 1.095773 2.173369 3.058551 1.785499 0.000000 4.660756 5.997646 4.379368 3.066682 2.118798 4.226070 4.315836 4.792350 2.176169 1.095229 2.961751 2.923410 2.308482 0.000000 4.687152 6.012896 4.383643 3.088609 2.120906 4.244770 4.344492 4.805032 2.176435 1.095076 2.979076 2.308744 2.905376 1.772874 0.000000 3.759881 2.396153 3.161556 2.552374 3.249841 1.016457 2.531307 2.071988 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-0.01415 0.12060 -0.85134 -0.62083 0.03928 1.57871 -0.75281 2.67091 -0.78814 1.68298 0.09604 1.04243 0.34045 0.03309 -0.53942 -0.01871 0.00587 0.27235 0.11540 0.80445 0.69871 -0.32434 -0.44431 -0.04087 0.73571 0.06549 -0.02957 -0.00941 -0.02211 0.01470 0.04022 -0.00665 -0.00657 -0.04770 0.01179 0.08921 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13263 0.85896 0.98603 0.92234 0.94826 1.39639 0.98909 0.17046 0.46023 0.35968 1.13264 0.85889 0.98556 0.89843 1.16785 1.08685 1.08512 0.31892 0.28954 0.37241 1.13270 0.85875 0.99631 0.89930 1.34399 0.91350 1.06365 0.38378 0.16827 0.35469 1.15927 0.83075 0.85217 0.64921 0.98397 0.95715 1.14825 0.14354 0.06338 0.40727 1.15995 0.83007 0.90326 0.77340 1.05660 0.93543 0.87294 0.18347 0.05180 0.26419 1.15903 0.83112 0.83230 0.68314 0.89418 1.02665 1.23269 0.03327 0.17617 0.43953 1.16023 0.82982 0.94288 0.83402 0.97327 0.98378 0.81024 0.03681 0.16523 0.22124 1.15949 0.83073 0.91197 0.45670 0.95504 0.99364 1.03523 0.19643 0.05783 0.27860 1.17421 0.81424 0.73617 0.59811 0.91389 0.78308 0.98356 0.08762 0.05581 0.25652 1.17425 0.81420 0.73617 0.63974 0.78255 0.91446 0.97533 0.07565 0.11020 0.26105 1.17426 0.81448 0.78846 0.07843 0.83140 0.90878 0.86406 0.01620 0.01149 0.17346 0.51183 0.21116 0.51157 0.21088 0.51507 0.22790 0.51508 0.22818 0.47339 0.14451 -3.8969 -1.4777 -0.0128 4.1677 -80.5200 -64.9465 -59.0410 11.9224 0.0259 -0.0187 -12.3508 3.2227 9.1281 11.9224 0.0259 -0.0187 -18.4319 -3.3525 0.0074 -4.7077 -31.4601 0.0349 0.8471 1.2970 -0.0573 0.0367 -1764.2539 -605.2817 -63.2725 21.0250 -0.3050 20.9916 0.1669 0.0129 -0.0144 -410.5394 -243.1151 -105.5092 0.0044 0.0782 -3.1638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.06379999999996 AuxInfo=1/0/N:10,9,11,5,6,7,4,8,1,2,3/E:(10,11)/CRV:3.3,4.2,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NN2NCCC3HHHHH/rB:;;;;;s1s4;s2s3s6;s4;s5s9;s4s5s6;s9;s9;s10;s10;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.904279 0.000000 6.239239 2.301941 0.000000 2.238141 4.617178 4.287426 0.000000 4.550509 4.365739 2.900953 2.314504 0.000000 3.995172 2.272347 2.326515 2.369771 2.458698 0.000000 1.282598 4.652934 4.983092 1.380326 3.592435 2.715802 0.000000 5.409963 1.288590 1.273380 3.747528 3.114526 1.429166 4.127553 0.000000 2.852091 5.926607 5.155315 1.486021 2.490311 3.655757 2.591809 4.905916 0.000000 4.297837 5.753723 4.404700 2.351936 1.504785 3.641349 3.719938 4.548243 1.568663 0.000000 3.580201 3.600809 2.871823 1.440534 1.304217 1.391694 2.458825 2.520765 2.387299 2.260014 0.000000 2.896447 6.551519 5.860372 2.130012 3.248038 4.312631 2.931037 5.579535 1.103292 2.253796 3.129821 0.000000 2.887487 6.559109 5.869312 2.130520 3.255526 4.319659 2.927756 5.587418 1.103100 2.254840 3.136163 1.789138 0.000000 4.936496 6.336887 4.848313 3.116407 2.126630 4.317151 4.434329 5.116279 2.229945 1.102995 2.997311 3.017646 2.430104 0.000000 4.945487 6.343884 4.852026 3.123484 2.127258 4.323617 4.443747 5.122381 2.230108 1.102816 3.002794 2.429075 3.013265 1.783094 0.000000 3.528152 2.376563 3.207774 2.502015 3.332535 1.027816 2.280047 2.075977 3.960388 4.307704 2.092928 4.521490 4.526727 5.010251 5.018162 0.000000 1.8529585 0.7506900 0.5379066 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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2737 LenP2D= 9910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -615.364495870666 -615.358885049305 0.005610821361 -615.444010673496 -0.085125624191 -613.962204912893 1.481805760604 -615.649275485418 -1.687070572525 -615.723113236797 -0.073837751379 -615.719893065720 0.003220171077 -615.785908635236 -0.066015569515 -615.792951323595 -0.007042688359 -615.795437510236 -0.002486186642 -615.795663572108 -0.000226061871 -615.795672289972 -0.000008717864 -615.795673497701 -0.000001207730 -615.795720927942 -0.000047430241 -615.795720861286 0.000000066656 -615.795720950725 -0.000000089439 -615.795721000812 -0.000000050087 -615.795721008272 -0.000000007459 -615.795721008854 -0.000000000583 -615.795721008915 -0.000000000061 -615.795721008915 0.000000000000 -615.795721008917 -0.000000000002 -615.795721009 22 6.145817375865e+02 -2.709080434506e+03 8.456072892643e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27382390. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53316200e+00 -5.81375311e-01 -5.03963746e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 7 7 7 6 6 6 1 1 1 1 1 -0.068240247 0.016114990 -0.000275137 0.051051118 0.062132629 -0.000113067 0.018580359 -0.051683384 -0.000023336 -0.003654666 -0.014718578 0.000046270 -0.013265420 -0.002520293 0.000162243 -0.057507781 0.015543278 0.000008603 0.053835971 0.024565887 0.000414796 0.008966190 -0.002759590 0.000170899 -0.021512884 -0.017423529 -0.000058162 0.001850670 -0.009951882 -0.000083483 0.028159073 -0.030331423 -0.000140819 -0.005995368 0.005882214 -0.002003997 -0.005867268 0.006133848 0.001583394 0.002270781 -0.005245082 0.003536432 0.002354838 -0.005277554 -0.003209384 0.008974633 0.009538467 -0.000015251 0.068240247 0.022795287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.826904819495 -615.827572699551 -0.000667880056 -615.827376873651 0.000195825900 -615.827581870960 -0.000204997309 -615.827589299859 -0.000007428900 -615.827592218195 -0.000002918336 -615.827601195398 -0.000008977203 -615.827600910180 0.000000285217 -615.827601235991 -0.000000325810 -615.827601279572 -0.000000043581 -615.827601325001 -0.000000045429 -615.827601328625 -0.000000003624 -615.827601329874 -0.000000001249 -615.827601329905 -0.000000000031 -615.827601329926 -0.000000000021 -615.827601329933 -0.000000000007 -615.827601330 16 6.134571790272e+02 -2.668578957422e+03 8.261707296302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27380390. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 O O O O O O O O O O O O O O O O O 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 -18.825898 -18.821868 -18.816850 -14.265202 -14.152354 -14.117729 -14.117141 -14.037395 -10.060832 -9.985672 -9.971934 -1.154825 -1.083752 -0.992541 -0.982258 -0.911643 -0.869814 -0.753379 -0.706344 -0.664236 -0.610520 -0.578103 -0.519775 -0.512415 -0.500622 -0.492495 -0.477322 -0.459016 -0.430316 -0.429970 -0.401364 -0.395161 -0.372224 -0.367136 -0.297180 -0.291420 -0.286633 -0.269412 -0.255579 -0.249636 -0.223099 -0.141079 -0.132174 -0.029423 -0.012547 0.021168 0.039000 0.066356 0.069479 0.097505 0.106936 0.110973 0.122625 0.137607 0.168790 0.177835 0.196350 0.200596 0.218712 0.229000 0.235012 0.278772 0.297278 0.307736 0.317202 0.322180 0.334962 0.369734 0.372759 0.419043 0.422076 0.426142 0.441719 0.464586 0.486267 0.516623 0.523249 0.537611 0.560816 0.593762 0.595417 0.603902 0.606092 0.627754 0.659967 0.682700 0.705649 0.723502 0.739801 0.790521 0.837494 0.875003 0.881871 0.909412 0.950731 0.961522 0.983884 1.013601 1.044117 1.105929 1.130340 1.171994 1.254291 1.295463 1.359464 1.487839 1.567681 1.650213 1.763233 22.323446 22.469720 22.565950 31.171177 31.271168 31.395107 31.428674 31.493630 41.428376 41.467285 41.547929 29.115874 29.116738 29.117110 22.049802 22.049255 22.043260 22.044061 22.046934 15.957348 15.957827 15.957636 2.471480 2.422530 2.791238 2.024332 2.174456 2.209663 1.779590 2.302111 1.873479 1.728327 1.806851 2.533902 1.586182 2.107810 1.246065 2.182105 2.534976 1.675116 1.454700 1.509343 1.318438 1.519097 2.043117 2.343023 2.168336 2.328566 2.300305 2.367113 1.925777 2.544716 2.572294 2.718220 2.264782 3.527350 1.830218 1.959913 1.427596 1.506982 2.744498 3.064370 1.316595 2.365106 2.618276 2.027399 1.820590 1.537978 1.138274 1.747951 2.346126 2.131366 1.252845 1.361783 2.491299 1.029686 2.728625 2.732454 2.495067 2.656308 1.918001 2.349837 2.260316 2.927594 1.806453 2.872296 2.416493 2.182700 2.100280 2.464938 2.258364 2.407438 2.278973 2.063201 2.073604 2.549293 2.381841 2.547908 2.353344 2.464780 2.685411 2.711609 2.748037 2.769714 2.987259 2.655895 2.833336 2.609543 2.489568 2.816670 3.422859 2.671502 3.342697 3.455887 3.715265 4.037950 3.703385 4.922344 5.044772 5.346217 57.401230 57.411328 57.380984 80.084174 80.087656 80.059721 80.067877 80.069100 105.850139 105.845443 105.836804 6.134571790272D+02 PT515S Sat Sep 2 20:57:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N N C C C H H H H H -0.224082 -0.196204 -0.114958 -0.194972 -0.031118 -0.308058 0.042462 0.124333 -0.403206 -0.483589 0.338970 0.277006 0.277550 0.257033 0.256735 0.382097 0.00000 -14.11773 -14.11714 -14.03739 -10.06083 -9.98567 -9.97193 -1.15483 -1.08375 -0.99254 -0.98226 -0.91164 -0.86981 -0.75338 -0.70634 -0.66424 -0.61052 -0.57810 -0.51978 -0.51241 -0.50062 -0.49250 -0.47732 -0.45902 -0.43032 -0.42997 -0.40136 -0.39516 -0.37222 -0.36714 -0.29718 -0.29142 -0.28663 -0.26941 -0.25558 -0.24964 -0.22310 -0.14108 -0.13217 -0.02942 -0.01255 0.02117 0.03900 0.06636 0.06948 0.09750 0.10694 0.11097 0.12262 0.13761 0.16879 0.17784 0.19635 0.20060 0.21871 0.22900 0.23501 0.27877 0.29728 0.30774 0.31720 0.32218 0.33496 0.36973 0.37276 0.41904 0.42208 0.42614 0.44172 0.46459 0.48627 0.51662 0.52325 0.53761 0.56082 0.59376 0.59542 0.60390 0.60609 0.62775 0.65997 0.68270 0.70565 0.72350 0.73980 0.79052 0.83749 0.87500 0.88187 0.90941 0.95073 0.96152 0.98388 1.01360 1.04412 1.10593 1.13034 1.17199 1.25429 1.29546 1.35946 1.48784 1.56768 1.65021 1.76323 22.32345 22.46972 22.56595 31.17118 31.27117 31.39511 31.42867 31.49363 41.42838 41.46729 41.54793 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82590 -18.82187 -18.81685 -14.26520 -14.15235 -14.11773 -14.11714 -14.03739 -10.06083 -9.98567 -9.97193 -1.15483 -1.08375 -0.99254 -0.98226 -0.91164 -0.86981 -0.75338 -0.70634 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13275 0.85887 0.99205 0.93438 0.94806 1.35023 0.99044 0.20567 0.46156 0.36879 1.13279 0.85878 0.99567 0.91747 1.22703 0.97347 1.08270 0.37367 0.25323 0.38309 1.13279 0.85872 1.00100 0.91195 1.29095 0.92836 1.06308 0.38111 0.20368 0.36301 1.15943 0.83071 0.85183 0.70337 0.95930 0.93144 1.12951 0.16870 0.06947 0.42317 1.15990 0.83018 0.89760 0.76508 1.03317 0.95797 0.88126 0.16779 0.06666 0.26025 1.15917 0.83107 0.83122 0.73362 0.85894 1.01660 1.21739 0.04812 0.17415 0.45440 1.16039 0.82974 0.95051 0.84987 1.00836 0.90483 0.79949 0.06713 0.15022 0.24274 1.15970 0.83065 0.91177 0.53198 0.92200 0.96975 1.00531 0.18406 0.05369 0.28903 1.17432 0.81426 0.73738 0.62808 0.88603 0.77245 0.97830 0.08443 0.06566 0.23622 1.17434 0.81422 0.73744 0.65860 0.75792 0.90338 0.97494 0.07296 0.11268 0.25516 1.17438 0.81451 0.79034 0.11046 0.80375 0.90041 0.85366 0.01979 0.00025 0.17127 0.50843 0.21682 0.50841 0.21655 0.51068 0.23083 0.51073 0.23084 0.46740 0.15381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N N C C C H H H H H -0.242787 -0.197886 -0.134651 -0.226928 -0.019845 -0.324671 0.036729 0.142060 -0.377103 -0.461620 0.361181 0.274756 0.275047 0.258494 0.258430 0.378796 0.00000 -1.64358571e+00 -9.26875220e-01 -2.94401957e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1776 -2.3559 -0.0075 4.7961 -77.5267 -66.7923 -59.6392 12.1383 -0.0627 0.0369 -9.5406 1.1938 8.3468 12.1383 -0.0627 0.0369 -32.5383 -14.3892 0.1416 -8.8275 -34.4416 0.0528 -1.4274 -0.1950 0.0546 -0.0578 -1753.1358 -706.3788 -64.1412 -10.3009 -2.4347 -5.6695 0.9468 -1.5007 0.6944 -440.0964 -249.5244 -120.3981 0.5814 -0.7657 -12.7824 0 -615.8276013 4.387E-9 2.358E-4 -7.0932228,0.8875511,6.2056718,9.0245328,-0.0465994,0.0274472 C01 [X(C3H5N5O3)] -1.6435857 -0.9268752 -0.002944 @ 0.000166147 -0.000112278 -0.000033609 -0.000270979 -0.000252074 0.000079254 -0.000270560 0.000198879 0.000079912 -0.000054213 0.000502807 -0.000015862 -0.000082986 -0.000224790 0.000025606 0.000030932 -0.000368734 0.000058296 0.000130078 -0.000648681 0.000027274 0.000890397 0.000391084 -0.000219792 -0.000096877 0.000290586 -0.000064647 0.000172788 -0.000006538 0.000046471 -0.000289101 0.000349570 -0.000006500 -0.000163987 0.000036358 0.000051534 -0.000124086 0.000007750 0.000016509 -0.000013562 -0.000174880 -0.000003580 0.000005989 -0.000170459 -0.000040577 -0.000029980 0.000181400 -0.000000289 154.06379999999996 AuxInfo=1/0/N:10,9,11,5,6,7,4,8,1,2,3/E:(10,11)/CRV:3.3,4.2,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NN2NCCC3HHHHH/rB:;;;;;s1s4;s2s3s6;s4;s5s9;s4s5s6;s9;s9;s10;s10;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000150776 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H5N5O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.06379999999996 0 1 AuxInfo=1/0/N:10,9,11,5,6,7,4,8,1,2,3/E:(10,11)/CRV:3.3,4.2,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NN2NCCC3HHHHH/rB:;;;;;s1s4;s2s3s6;s4;s5s9;s4s5s6;s9;s9;s10;s10;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16096.inp" -scrdir="/scratch/" chk=000150776-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 000150776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 14 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 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 (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| 0.000943 0.000237 0.014700 0.005904 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.949013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.1234364853 120 284 120 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.06379999999996 AuxInfo=1/0/N:10,9,11,5,6,7,4,8,1,2,3/E:(10,11)/CRV:3.3,4.2,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NN2NCCC3HHHHH/rB:;;;;;s1s4;s2s3s6;s4;s5s9;s4s5s6;s9;s9;s10;s10;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.904279 0.000000 6.239239 2.301942 0.000000 2.238141 4.617179 4.287426 0.000000 4.550509 4.365740 2.900953 2.314504 0.000000 3.995173 2.272347 2.326515 2.369772 2.458699 0.000000 1.282599 4.652934 4.983092 1.380326 3.592435 2.715802 0.000000 5.409963 1.288590 1.273381 3.747528 3.114527 1.429165 4.127553 0.000000 2.852091 5.926607 5.155314 1.486021 2.490311 3.655757 2.591809 4.905915 0.000000 4.297836 5.753724 4.404700 2.351936 1.504785 3.641350 3.719938 4.548243 1.568662 0.000000 3.580201 3.600810 2.871823 1.440534 1.304217 1.391695 2.458825 2.520764 2.387299 2.260014 0.000000 2.896446 6.551519 5.860371 2.130011 3.248038 4.312631 2.931036 5.579535 1.103292 2.253796 3.129820 0.000000 2.887487 6.559110 5.869312 2.130520 3.255526 4.319660 2.927756 5.587418 1.103100 2.254840 3.136163 1.789137 0.000000 4.936495 6.336888 4.848312 3.116406 2.126629 4.317151 4.434328 5.116278 2.229944 1.102994 2.997311 3.017645 2.430104 0.000000 4.945487 6.343885 4.852026 3.123484 2.127259 4.323618 4.443747 5.122381 2.230108 1.102816 3.002794 2.429075 3.013265 1.783093 0.000000 3.528153 2.376563 3.207773 2.502015 3.332535 1.027816 2.280048 2.075976 3.960388 4.307703 2.092928 4.521489 4.526727 5.010251 5.018162 0.000000 C3H5N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.06379999999996 AuxInfo=1/0/N:10,9,11,5,6,7,4,8,1,2,3/E:(10,11)/CRV:3.3,4.2,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NN2NCCC3HHHHH/rB:;;;;;s1s4;s2s3s6;s4;s5s9;s4s5s6;s9;s9;s10;s10;s6;/rC:;;;;;;;;;;;;;;;; 1.8529583 0.7506900 0.5379065 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= 2926 NPrTT= 15471 LenC2= 2737 LenP2D= 9910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -615.373619776407 -615.285166415953 0.088453360455 -615.442878173981 -0.157711758029 -611.932930437765 3.509947736216 -614.989458300215 -3.056527862450 -613.547185530102 1.442272770113 -615.759926921642 -2.212741391540 -615.700594367312 0.059332554330 -615.706130397969 -0.005536030657 -615.825290628155 -0.119160230186 -615.827377488504 -0.002086860349 -615.827540389194 -0.000162900689 -615.827585050774 -0.000044661580 -615.827589482825 -0.000004432052 -615.827591440043 -0.000001957217 -615.827612050108 -0.000020610066 -615.827611326274 0.000000723835 -615.827612226242 -0.000000899968 -615.827612193988 0.000000032254 -615.827612252530 -0.000000058542 -615.827612256208 -0.000000003677 -615.827612257705 -0.000000001497 -615.827612257756 -0.000000000052 -615.827612257767 -0.000000000010 -615.827612257771 -0.000000000004 -615.827612258 25 6.134571183282e+02 -2.668578753232e+03 8.261705861607e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27380586. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27369099. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.35D-15 1.96D-09 XBig12= 4.73D+02 1.58D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.35D-15 1.96D-09 XBig12= 4.69D+02 5.90D+00. 48 vectors produced by pass 2 Test12= 6.35D-15 1.96D-09 XBig12= 1.93D+00 1.95D-01. 48 vectors produced by pass 3 Test12= 6.35D-15 1.96D-09 XBig12= 1.69D-03 6.81D-03. 44 vectors produced by pass 4 Test12= 6.35D-15 1.96D-09 XBig12= 4.95D-07 8.74D-05. 12 vectors produced by pass 5 Test12= 6.35D-15 1.96D-09 XBig12= 6.85D-11 1.71D-06. 2 vectors produced by pass 6 Test12= 6.35D-15 1.96D-09 XBig12= 2.86D-14 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 250 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.092 -0.554 108.922 -0.003 0.001 39.777 212.015 24.135 328.556 0.031 0.048 61.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT403.200S Sat Sep 2 20:59:39 2017 -18.82589 -18.82186 -18.81685 -14.26520 -14.15236 -14.11772 -14.11714 -14.03741 -10.06085 -9.98568 -9.97194 -1.15482 -1.08375 -0.99254 -0.98226 -0.91164 -0.86982 -0.75338 -0.70635 -0.66424 -0.61052 -0.57810 -0.51977 -0.51241 -0.50062 -0.49250 -0.47733 -0.45901 -0.43032 -0.42997 -0.40137 -0.39517 -0.37223 -0.36714 -0.29717 -0.29142 -0.28663 -0.26941 -0.25558 -0.24964 -0.22310 -0.14108 -0.13217 -0.02943 -0.01254 0.02115 0.03900 0.06635 0.06948 0.09751 0.10693 0.11096 0.12262 0.13761 0.16879 0.17783 0.19635 0.20053 0.21871 0.22900 0.23499 0.27873 0.29728 0.30771 0.31724 0.32219 0.33494 0.36974 0.37275 0.41904 0.42209 0.42614 0.44173 0.46454 0.48626 0.51663 0.52325 0.53758 0.56082 0.59377 0.59545 0.60388 0.60609 0.62778 0.65997 0.68268 0.70565 0.72349 0.73983 0.79053 0.83749 0.87499 0.88187 0.90938 0.95074 0.96152 0.98388 1.01361 1.04414 1.10595 1.13034 1.17199 1.25429 1.29545 1.35939 1.48784 1.56767 1.65019 1.76323 22.32343 22.46972 22.56595 31.17118 31.27117 31.39511 31.42868 31.49361 41.42838 41.46728 41.54793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N N C C C H H H H H -0.242794 -0.197900 -0.134639 -0.226774 -0.019747 -0.324586 0.036698 0.142061 -0.377079 -0.461647 0.360907 0.274747 0.275037 0.258499 0.258434 0.378781 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N N N N C C C -0.242794 -0.197900 -0.134639 -0.226774 -0.019747 0.054194 0.036698 0.142061 0.172705 0.055287 0.360907 0.00000 -1.72903139e+00 7.55845437e-01 1.54950737e-03 1.14092111e+02 -5.54428902e-01 1.08922235e+02 -3.24464617e-03 1.45573669e-03 3.97767729e+01 -6.4793 0.0011 0.0011 0.0014 6.4222 7.7908 50.3632 77.5036 105.1739 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 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 50.3076 77.4829 105.1724 121.3518 153.5643 198.1328 262.5730 300.5966 368.9567 394.1941 513.5740 636.0122 664.6237 666.6269 674.1197 697.0632 782.3554 809.4943 823.0093 895.7230 949.2614 986.7193 1068.8756 1102.5668 1111.3015 1155.3552 1169.6552 1201.8630 1226.1083 1303.6005 1309.8099 1345.8476 1387.6019 1464.9884 1478.8599 1505.7900 1635.5678 3024.0898 3033.6048 3076.7085 3096.7665 3482.2978 11.2981 6.9254 2.7390 11.5254 3.8831 7.8489 4.6293 8.2021 6.4755 11.0815 10.2744 6.7444 10.5461 7.9460 1.2024 8.0608 7.6540 1.1824 6.9891 8.7883 3.3461 5.8353 1.6921 3.7981 6.6016 12.9510 1.1381 1.0749 3.2251 1.3043 1.6315 12.6354 4.6106 1.0991 1.0821 2.5536 10.1817 1.0580 1.0608 1.1075 1.1063 1.0796 0.0168 0.0245 0.0179 0.1000 0.0540 0.1815 0.1880 0.4367 0.5194 1.0145 1.5967 1.6074 2.7447 2.0805 0.3220 2.3077 2.7602 0.4565 2.7892 4.1544 1.7765 3.3474 1.1391 2.7204 4.8035 10.1856 0.9174 0.9148 2.8566 1.3059 1.6492 13.4844 5.2304 1.3898 1.3944 3.4114 16.0475 5.7007 5.7519 6.1770 6.2511 7.7133 0.8053 0.0873 4.0232 8.2247 3.8047 3.7794 5.7684 4.1022 4.5450 0.1082 1.0820 1.1424 32.6729 37.8272 100.2573 7.4012 26.7239 1.3198 15.8513 62.7893 13.5118 63.0006 0.0271 17.9365 206.8458 447.4583 1.6317 0.0134 29.0881 32.7041 1.0883 204.5997 166.4012 8.8065 12.9784 175.5569 200.5010 5.5238 22.1921 0.0480 16.8759 103.1360 8 8 8 7 7 7 7 7 6 6 6 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.25 0.00 0.00 0.62 0.00 0.00 -0.02 0.00 0.00 -0.27 0.00 0.00 -0.31 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.19 0.09 0.03 0.12 -0.09 -0.03 0.12 -0.12 -0.01 -0.06 0.11 0.01 -0.06 0.00 0.00 -0.44 0.00 0.00 0.06 0.00 0.00 0.40 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 -0.35 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 0.19 0.00 0.00 -0.20 0.15 -0.09 0.30 -0.15 0.09 0.30 -0.15 0.10 0.29 0.15 -0.10 0.29 0.00 0.00 -0.30 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.25 0.00 0.00 0.14 0.00 0.00 -0.02 -0.24 -0.13 -0.44 0.24 0.13 -0.44 0.04 0.25 0.31 -0.04 -0.25 0.31 0.00 0.00 -0.07 0.40 -0.24 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