Gaussian 16 GINC-GRA1268 AHAACK A1 loss of 109 m/z ES64L-G16RevC.01 19-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 13 13 28 28 211 (5D, 7F) 6-311++G(d,p) 33 33 C1[X(C4H5N4)] C1[X(C4H5N4)] RB3LYP 6-311++G(d,p) FOpt #p opt freq rb3lyp/6-311++g(d,p) 104.0696 1 1 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; g16 Output=/project/6006388/ahaack/AbInitio/02_Adenine/iochem/A1_109_OptFreq_Ehigh.log chk=A1_109_OptFreq_Ehigh.chk mem=4096MB nprocshared=8 #p opt freq rb3lyp/6-311++g(d,p) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,116=1/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,116=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 A1 loss of 109 m/z 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 14 1 1 14 14 12 14 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 2 0 2 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 (Enter /opt/software/gaussian/g16.c01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 3 4 8 9 10 10 2 4 8 7 9 4 6 7 5 13 10 11 12 1.3998 1.3609 1.3484 1.37 1.4027 1.3822 1.08 1.3096 1.0125 1.0 1.3297 1.0117 1.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 7 4 4 6 1 1 3 2 1 2 9 9 11 1 1 1 2 2 2 3 3 3 4 4 4 7 8 9 10 10 10 4 8 8 7 9 9 6 7 7 3 5 5 3 13 10 11 12 12 104.5338 126.7659 128.7002 111.5374 118.0052 130.4574 121.6971 112.9699 125.333 106.8612 126.0822 127.0565 104.0975 120.0 124.1839 118.3886 123.6531 117.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 2 2 8 8 2 4 1 9 1 7 6 6 7 7 4 6 2 2 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 9 9 10 2 2 2 2 4 4 4 4 8 8 7 7 9 9 4 4 4 4 7 7 10 10 11 7 9 7 9 3 5 3 5 13 13 3 3 10 10 1 5 1 5 2 2 11 12 12 0.0002 179.9999 -179.9995 0.0002 0.0007 -179.9994 -179.9997 0.0003 179.9994 -0.0002 -0.001 179.9994 179.9987 -0.0017 179.9999 -0.0001 -0.0014 179.9987 0.0014 -179.9999 0.0036 179.9924 179.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 219 A 211 A 333 219 340.4444816322 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 211 RedAO= T EigKep= 4.26D-06 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Berny optimization. local minimum Step number 32 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00483 0.01152 0.01566 0.02226 0.02272 0.02447 0.04220 0.04770 0.06022 0.07960 0.14263 0.14956 0.16011 0.16077 0.16170 0.16725 0.21596 0.24051 0.26837 0.29476 0.35930 0.38131 0.41558 0.45554 0.45969 0.46168 0.47071 0.48235 0.53990 0.58181 0.60774 0.66568 -4.88363252e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.87319 2.65743 2.37583 2.62895 2.47035 2.58238 2.04707 2.46220 1.90978 1.92716 2.36820 1.93529 1.93527 1.75026 2.19102 2.34190 1.93128 2.13665 2.21525 2.11574 2.02394 2.14350 1.89907 2.18648 2.19763 1.82022 2.01011 3.09456 2.12867 2.12860 2.02591 -0.00019 3.14063 3.14126 -0.00111 0.00021 3.14096 -3.14122 -0.00047 -3.14142 -0.00003 0.00009 -3.14069 0.05396 -3.08853 3.14140 0.00066 -0.00019 -3.14093 0.00005 -3.14153 1.51611 -1.62294 -3.13919 -0.00000 0.00000 0.00007 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00030 -0.00029 -0.00004 -0.00029 0.00001 0.00003 -0.00002 0.00008 0.00001 0.00001 -0.00004 -0.00003 0.00002 -0.00004 -0.00018 0.00022 -0.00003 0.00010 -0.00007 0.00004 -0.00008 0.00004 0.00009 0.00024 -0.00033 0.00006 -0.00009 0.00069 0.00005 -0.00001 -0.00004 -0.00039 -0.00002 -0.00061 -0.00024 0.00029 -0.00016 0.00054 0.00009 0.00013 -0.00017 0.00033 -0.00006 -0.02719 -0.02676 -0.00013 0.00033 -0.00012 0.00034 -0.00014 -0.00013 0.02689 0.02671 -0.00017 -0.00027 0.00021 0.00021 0.00026 0.00007 0.00001 0.00001 -0.00011 -0.00001 -0.00002 0.00014 0.00002 -0.00002 0.00003 0.00018 -0.00021 0.00002 -0.00019 0.00017 -0.00005 0.00004 0.00000 -0.00006 -0.00024 0.00030 -0.00003 0.00022 -0.00095 -0.00009 0.00005 0.00004 0.00031 0.00021 0.00052 0.00041 -0.00023 0.00037 -0.00045 0.00015 -0.00017 0.00011 -0.00028 -0.00017 -0.00013 -0.00025 0.00011 -0.00050 0.00008 -0.00053 0.00013 0.00010 0.00000 0.00008 0.00007 0.00002 -0.00008 0.00017 -0.00003 0.00007 0.00005 -0.00000 -0.00003 -0.00000 -0.00001 0.00010 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00009 0.00010 -0.00000 -0.00004 0.00004 0.00003 -0.00000 -0.00003 0.00003 0.00013 -0.00026 -0.00004 0.00004 0.00000 -0.00007 0.00019 -0.00009 0.00017 0.00007 0.00021 0.00009 0.00023 -0.00004 -0.00006 0.00005 -0.00023 -0.02732 -0.02701 -0.00003 -0.00017 -0.00005 -0.00019 -0.00000 -0.00002 0.02689 0.02679 -0.00010 2.87321 2.65735 2.37600 2.62893 2.47042 2.58243 2.04707 2.46217 1.90978 1.92714 2.36829 1.93527 1.93526 1.75026 2.19102 2.34191 1.93127 2.13657 2.21535 2.11574 2.02390 2.14354 1.89910 2.18648 2.19760 1.82025 2.01024 3.09431 2.12863 2.12864 2.02591 -0.00026 3.14082 3.14117 -0.00093 0.00028 3.14117 -3.14113 -0.00023 -3.14147 -0.00010 0.00014 -3.14092 0.02664 -3.11554 3.14138 0.00049 -0.00023 -3.14112 0.00005 -3.14156 1.54300 -1.59615 -3.13929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.001771 0.000517 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.734912e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 3 4 8 9 10 10 2 4 8 7 9 4 6 7 5 13 10 11 12 1.5204 1.4063 1.2572 1.3912 1.3073 1.3665 1.0833 1.3029 1.0106 1.0198 1.2532 1.0241 1.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 4 1 1 7 4 4 6 1 1 3 2 1 2 9 9 11 1 1 1 2 2 2 3 3 3 4 4 4 7 8 9 10 10 10 4 8 8 7 9 9 6 7 7 3 5 5 3 13 10 11 12 12 100.2828 125.5362 134.181 110.6541 122.4212 126.9246 121.2233 115.9632 122.8135 108.8087 125.2764 125.915 104.2912 115.1711 177.3055 121.9639 121.9599 116.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 4 4 8 8 2 2 8 8 2 4 1 9 1 7 6 6 7 7 4 6 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 9 9 2 2 2 2 4 4 4 4 8 8 7 7 9 9 4 4 4 4 7 7 10 10 7 9 7 9 3 5 3 5 13 13 3 3 10 10 1 5 1 5 2 2 11 12 -0.0109 179.945 179.9807 -0.0634 0.012 179.9638 -179.9784 -0.0267 -179.9904 -0.0019 0.0053 -179.9481 3.0917 -176.96 179.989 0.0376 -0.0106 -179.962 0.003 -179.9967 86.8667 -92.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; 0.000000 1.399753 0.000000 2.203116 2.113300 0.000000 1.360861 2.183418 1.382234 0.000000 2.121374 3.170503 2.150017 1.012539 0.000000 3.229620 3.166517 1.080020 2.155406 2.562266 0.000000 2.290057 1.370045 1.309576 2.244631 3.212882 2.125410 0.000000 1.348363 2.456982 3.525106 2.442253 2.810011 4.510591 3.589807 0.000000 2.402266 1.402734 3.495671 3.505952 4.442775 4.521962 2.517685 2.869839 0.000000 3.651809 2.414880 4.260415 4.597445 5.583857 5.164652 3.039360 4.198265 1.329685 0.000000 3.992232 2.612841 4.049239 4.683579 5.695647 4.807582 2.744500 4.791018 2.017602 1.011678 0.000000 4.469215 3.341670 5.258922 5.518235 6.483547 6.173081 4.047970 4.804287 2.067081 1.008912 1.731605 0.000000 2.041188 3.341427 3.994961 2.706346 2.701447 4.861647 4.325935 1.000000 3.868372 5.197402 5.769326 5.796904 0.000000 C4H5N4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; 3.7120224 1.9508525 1.2787865 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; 0.000000 1.520428 0.000000 2.254797 2.127894 0.000000 1.406252 2.247794 1.366536 0.000000 2.154158 3.240489 2.123427 1.010611 0.000000 3.281422 3.176322 1.083264 2.139065 2.523187 0.000000 2.395674 1.391181 1.302940 2.263641 3.218618 2.097817 0.000000 1.257238 2.472728 3.497679 2.454082 2.867127 4.493469 3.594814 0.000000 2.480291 1.307250 3.400904 3.506895 4.469098 4.411330 2.414418 2.953120 0.000000 3.589575 2.559738 4.645929 4.728110 5.665459 5.637758 3.591111 3.759749 1.253195 0.000000 4.185114 3.220239 5.256970 5.331047 6.249194 6.231462 4.204151 4.265474 1.994526 1.024110 0.000000 4.186947 3.221952 5.259246 5.333206 6.251560 6.233873 4.206181 4.266972 1.994479 1.024100 1.737701 0.000000 1.926473 3.360880 3.937643 2.672409 2.710209 4.811042 4.314004 1.019807 3.963984 4.772234 5.247960 5.249578 0.000000 C4H5N4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; 3.8228981 1.8295156 1.2466456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 13 MxSgA2= 13. 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 340.2232305311 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 340.5238436881 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6910788791 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.2441039238 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6800241094 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.9003135149 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.8397916834 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6786267604 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5505127261 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5537606327 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5157999014 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5296431447 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5238094745 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5227734757 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5226393123 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5209392227 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5206318085 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5209109256 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5313081216 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5459196264 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5676960148 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5843528706 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6093109027 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6192245281 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6226936144 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6192289009 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6021462573 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5985375328 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.5969130960 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6044706373 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6056596830 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 211 RedAO= T EigKep= 1.03D-06 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -374.012679719689 -374.041597518607 -0.028917798918 -373.961541035282 0.080056483325 -373.662937455695 0.298603579588 -374.099884569356 -0.436947113661 -374.098951015171 0.000933554185 -374.116672679397 -0.017721664226 -373.784382494111 0.332290185287 -373.828280402743 -0.043897908632 -373.971425149240 -0.143144746497 -374.121144772637 -0.149719623397 -374.109454469737 0.011690302900 -374.125996959414 -0.016542489677 -374.121891942099 0.004105017315 -374.129866430335 -0.007974488236 -374.132366791844 -0.002500361509 -374.132827189481 -0.000460397637 -374.132838621474 -0.000011431993 -374.132841349965 -0.000002728491 -374.132841322062 0.000000027904 -374.132841367056 -0.000000044994 -374.132841365358 0.000000001698 -374.132841367319 -0.000000001961 -374.132841367313 0.000000000006 -374.132841367320 -0.000000000007 -374.132841367 25 3.727301537601e+02 -1.541713230073e+03 4.544057533138e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536770798 LenY= 536722396 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. Fock matrices will be formed incrementally for 20 cycles. 6.68190687e-01 -5.94558592e-01 -5.67715376e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 7 1 1 7 7 6 7 1 1 1 -0.021576875 0.106091226 -0.012003070 -0.004236420 -0.038686547 -0.013719302 0.018500045 0.034939876 0.005126307 0.034298004 -0.025060912 0.000298108 0.002063455 -0.001630653 -0.000794941 0.001598120 -0.001280225 -0.003493703 -0.030917293 0.001612963 0.020377274 0.003294682 -0.076518088 0.007312737 -0.056382754 -0.041580286 0.015494536 0.038834594 0.040768494 -0.011012768 0.000070676 -0.013606235 -0.014626677 -0.005465688 0.003539593 0.010611940 0.019919454 0.011410794 -0.003570441 0.106091226 0.029444406 (Enter /opt/software/gaussian/g16.c01/l716.exe) Closed 1 1 1 -374.213556809087 -374.213572712733 -0.000015903646 -374.213572732229 -0.000000019497 -374.213572843970 -0.000000111740 -374.213572864776 -0.000000020806 -374.213572866092 -0.000000001316 -374.213572866320 -0.000000000228 -374.213572866335 -0.000000000016 -374.213572866341 -0.000000000006 -374.213572866340 0.000000000002 -374.213572866 10 3.727611604729e+02 -1.538455503660e+03 4.528751106380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536770798 LenY= 536722396 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/software/gaussian/g16.c01/l716.exe) PT4635.300S 2021-05-19T11:12:28.000+02:00 -9.98200263e-01 3.42628739e-01 -2.00231233e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -374.2135729 7.812E-9 2.056E-5 14.4918723,-3.2430912,-11.2487811,14.998905,1.2854503,0.8234614 C01 [X(C4H5N4)] -1.0432174 -0.1148169 -0.110981 0.000035263 -0.000056206 0.000007668 -0.000001122 0.000034721 0.000009671 -0.000011172 -0.000022641 0.000001053 0.000005258 0.000003042 -0.000007878 -0.000004632 0.000001877 0.000005018 0.000001252 0.000001088 -0.000001681 0.000026163 0.000006079 0.000011225 -0.000030567 0.000053181 -0.000007774 0.000031273 -0.000029343 -0.000031462 -0.000042461 0.000001086 0.000022456 -0.000001164 0.000004324 -0.000003444 0.000000056 -0.000000425 -0.000003491 -0.000008145 0.000003217 -0.000001363 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; Gaussian 16 GINC-GRA1268 AHAACK A1 loss of 109 m/z ES64L-G16RevC.01 33 C1[X(C4H5N4)] RB3LYP 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; A1 loss of 109 m/z Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 14 1 1 14 14 12 14 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 2 0 2 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "A1_109_OptFreq_Ehigh.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 3 4 8 9 10 10 2 4 8 7 9 4 6 7 5 13 10 11 12 1.5204 1.4063 1.2572 1.3912 1.3073 1.3665 1.0833 1.3029 1.0106 1.0198 1.2532 1.0241 1.0241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 4 1 1 7 4 4 6 1 1 3 2 1 2 9 9 11 1 1 1 2 2 2 3 3 3 4 4 4 7 8 9 10 10 10 4 8 8 7 9 9 6 7 7 3 5 5 3 13 10 11 12 12 100.2828 125.5362 134.181 110.6541 122.4212 126.9246 121.2233 115.9632 122.8135 108.8087 125.2764 125.915 104.2912 115.1711 177.3055 121.9639 121.9599 116.0761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 4 4 8 8 2 2 8 8 2 4 1 9 1 7 6 6 7 7 4 6 2 2 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 9 9 10 2 2 2 2 4 4 4 4 8 8 7 7 9 9 4 4 4 4 7 7 10 10 11 7 9 7 9 3 5 3 5 13 13 3 3 10 10 1 5 1 5 2 2 11 12 12 -0.0109 179.945 179.9807 -0.0634 0.012 179.9638 -179.9784 -0.0267 -179.9904 -0.0019 0.0053 -179.9481 3.0917 -176.96 179.989 0.0376 -0.0106 -179.962 0.003 -179.9967 86.8667 -92.9874 -179.8621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00001 0.00324 0.00892 0.01972 0.02015 0.02448 0.03247 0.04109 0.04714 0.06848 0.07101 0.10396 0.11578 0.11843 0.13303 0.14131 0.14381 0.16776 0.20347 0.24542 0.25530 0.29566 0.36414 0.38550 0.39944 0.41683 0.42087 0.44090 0.46724 0.56028 0.63533 0.75816 0.78208 Angle between quadratic step and forces= 89.18 degrees. 1 2 3 0.00079017 0.00002908 0.00000004 0.00011048 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.87319 2.65743 2.37583 2.62895 2.47035 2.58238 2.04707 2.46220 1.90978 1.92716 2.36820 1.93529 1.93527 1.75026 2.19102 2.34190 1.93128 2.13665 2.21525 2.11574 2.02394 2.14350 1.89907 2.18648 2.19763 1.82022 2.01011 3.09456 2.12867 2.12860 2.02591 -0.00019 3.14063 3.14126 -0.00111 0.00021 3.14096 -3.14122 -0.00047 -3.14142 -0.00003 0.00009 -3.14069 0.05396 -3.08853 3.14140 0.00066 -0.00019 -3.14093 0.00005 -3.14153 1.51611 -1.62294 -3.13919 -0.00000 0.00000 0.00007 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00009 0.00004 0.00002 0.00003 0.00000 -0.00004 -0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00009 -0.00002 -0.00000 0.00003 0.00000 -0.00005 0.00004 0.00001 0.00008 -0.00033 -0.00004 0.00003 0.00001 0.00019 0.00093 0.00033 0.00107 -0.00021 0.00063 -0.00037 0.00047 -0.00016 0.00003 -0.00009 -0.00087 -0.05207 -0.05121 0.00019 -0.00066 0.00018 -0.00066 -0.00005 -0.00006 0.05154 0.05154 0.00001 -0.00000 -0.00002 0.00009 0.00004 0.00002 0.00003 0.00000 -0.00004 -0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00009 -0.00002 -0.00000 0.00003 0.00000 -0.00005 0.00004 0.00001 0.00008 -0.00033 -0.00004 0.00003 0.00001 0.00019 0.00093 0.00033 0.00107 -0.00021 0.00063 -0.00037 0.00047 -0.00016 0.00003 -0.00009 -0.00087 -0.05207 -0.05121 0.00019 -0.00066 0.00018 -0.00066 -0.00005 -0.00006 0.05154 0.05154 0.00001 2.87319 2.65741 2.37592 2.62899 2.47037 2.58241 2.04707 2.46216 1.90978 1.92715 2.36825 1.93527 1.93527 1.75027 2.19103 2.34189 1.93127 2.13658 2.21534 2.11572 2.02394 2.14353 1.89907 2.18644 2.19767 1.82023 2.01019 3.09424 2.12863 2.12863 2.02592 -0.00000 3.14156 3.14159 -0.00004 0.00000 -3.14159 -3.14158 0.00001 -3.14158 0.00000 -0.00000 -3.14156 0.00189 -3.13974 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 1.56765 -1.57139 -3.13918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.003324 0.000789 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.094970e-08 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6056596830 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.520428 0.000000 2.254797 2.127894 0.000000 1.406252 2.247794 1.366536 0.000000 2.154158 3.240489 2.123427 1.010611 0.000000 3.281422 3.176322 1.083264 2.139065 2.523187 0.000000 2.395674 1.391181 1.302940 2.263641 3.218618 2.097817 0.000000 1.257238 2.472728 3.497679 2.454082 2.867127 4.493469 3.594814 0.000000 2.480291 1.307250 3.400904 3.506895 4.469098 4.411330 2.414418 2.953120 0.000000 3.589575 2.559738 4.645929 4.728110 5.665459 5.637758 3.591111 3.759749 1.253195 0.000000 4.185114 3.220239 5.256970 5.331047 6.249194 6.231462 4.204151 4.265474 1.994526 1.024110 0.000000 4.186947 3.221952 5.259246 5.333206 6.251560 6.233873 4.206181 4.266972 1.994479 1.024100 1.737701 0.000000 1.926473 3.360880 3.937643 2.672409 2.710209 4.811042 4.314004 1.019807 3.963984 4.772234 5.247960 5.249578 0.000000 C4H5N4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; 3.8228981 1.8295156 1.2466456 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. One-electron integral symmetry used in STVInt NBasis= 211 RedAO= T EigKep= 1.03D-06 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -374.213572866344 -374.213572866 1 3.727611607890e+02 -1.538455504400e+03 4.528751110620e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536770798 LenY= 536722396 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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. 4029 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=258493645. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 536870912 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.22D-14 2.38D-09 XBig12= 1.63D+02 8.17D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.22D-14 2.38D-09 XBig12= 2.74D+01 1.29D+00. 39 vectors produced by pass 2 Test12= 1.22D-14 2.38D-09 XBig12= 3.78D-01 1.18D-01. 39 vectors produced by pass 3 Test12= 1.22D-14 2.38D-09 XBig12= 2.19D-03 6.85D-03. 39 vectors produced by pass 4 Test12= 1.22D-14 2.38D-09 XBig12= 6.66D-06 4.33D-04. 38 vectors produced by pass 5 Test12= 1.22D-14 2.38D-09 XBig12= 1.00D-08 1.30D-05. 12 vectors produced by pass 6 Test12= 1.22D-14 2.38D-09 XBig12= 1.31D-11 5.18D-07. 3 vectors produced by pass 7 Test12= 1.22D-14 2.38D-09 XBig12= 1.45D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.69D-15 Solved reduced A of dimension 248 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.867 0.844 73.518 -0.009 -0.004 38.241 181.045 2.459 117.543 -0.044 -0.013 56.264 (Enter /opt/software/gaussian/g16.c01/l716.exe) PT734.600S 2021-05-19T11:14:01.000+02:00 -9.98200834e-01 3.42628712e-01 -2.00222340e-03 1.10867017e+02 8.43833029e-01 7.35176560e+01 -9.48923659e-03 -3.69790225e-03 3.82412365e+01 -3.9131 -2.9463 -1.5589 -0.0004 0.0005 0.0005 109.0904 121.9815 157.9272 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 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 109.0904 121.9815 157.9272 308.0316 399.5597 413.1710 549.7893 549.9829 617.4190 651.1257 730.7209 732.9889 845.1244 866.7051 884.2716 966.2864 1018.7286 1088.5009 1131.3863 1157.3332 1239.9469 1312.2427 1345.4463 1439.3681 1575.0178 1649.3184 1742.9749 2065.6363 3222.1146 3388.3109 3470.3654 3506.0588 3624.8074 4.3078 4.6268 5.3271 3.9774 4.9355 1.2980 1.5711 3.4082 4.5946 1.7320 9.5832 5.5855 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-0.00 -0.00 0.00 -0.00 -0.05 0.01 -0.00 0.36 -0.04 0.61 0.36 -0.04 -0.60 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 0.37 -0.04 0.60 -0.37 0.04 0.60 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.70 0.71 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.04 0.00 0.87 0.48 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 6 6 6 7 1 1 7 7 6 7 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 7 1 1 7 7 6 7 1 1 1 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 14.00307 14.00307 12.00000 14.00307 1.00783 1.00783 1.00783 109.05142 472.08718 986.45851 1447.67789 0.99999 0.00477 2.0E-5 -0.00477 0.99999 0.0 -2.0E-5 -0.0 1.0 asymmetric 1 0.18347 0.08780 0.05983 3.82290 1.82952 1.24665 256489.7 156.96 175.50 227.22 443.19 574.88 594.46 791.02 791.30 888.33 936.82 1051.34 1054.61 1215.95 1247.00 1272.27 1390.27 1465.72 1566.11 1627.81 1665.14 1784.01 1888.02 1935.80 2070.93 2266.10 2373.00 2507.75 2971.99 4635.90 4875.02 4993.08 5044.44 5215.29 0.097692 0.104825 0.105769 0.066075 -374.115881 -374.108748 -374.107804 -374.147498 65.778 25.923 83.543 0.000 0.000 0.000 0.889 2.981 39.976 0.889 2.981 28.002 64.001 19.961 15.565 1 0.606 1.942 3.285 2 0.609 1.931 3.069 3 0.621 1.894 2.574 4 0.698 1.658 1.373 5 0.766 1.471 0.964 6 0.777 1.442 0.915 7 0.905 1.140 0.545 8 0.905 1.140 0.544 9 0.977 0.995 0.421 0.405235e-30 -30.392293 -69.980842 0.348951e+15 14.542765 33.485953 0.308016e-43 -43.511426 -100.188762 1 0.187781e+01 0.273651 0.630106 2 0.167454e+01 0.223895 0.515538 3 0.128093e+01 0.107525 0.247585 4 0.614574e+00 -0.211426 -0.486826 5 0.446225e+00 -0.350446 -0.806932 6 0.427187e+00 -0.369382 -0.850533 7 0.285498e+00 -0.544396 -1.253519 8 0.285345e+00 -0.544630 -1.254057 9 0.237503e+00 -0.624332 -1.437577 0.265235e+02 1.423632 3.278033 1 0.244324e+01 0.387965 0.893323 2 0.224759e+01 0.351718 0.809860 3 0.187506e+01 0.273014 0.628638 4 0.129228e+01 0.111355 0.256405 5 0.117016e+01 0.068246 0.157142 6 0.115764e+01 0.063573 0.146382 7 0.107577e+01 0.031719 0.073035 8 0.107569e+01 0.031688 0.072965 9 0.105354e+01 0.022651 0.052157 0.100000e+01 0.000000 0.000000 0.447611e+08 7.650901 17.616850 0.293922e+06 5.468232 12.591070 A1 loss of 109 m/z ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -374.2135729 5.602E-9 2.056E-5 0.0976918 0.1048245 -374.1087483 -374.1078042 -374.147498 14.4918703,-3.2430898,-11.2487805,14.9989052,1.2854503,0.8234616 C01[X(C4H5N4)] -1.0432179 -0.1148171 -0.110981 1.0131261 -0.5935957 0.1675331 0.0720678 0.6777738 -0.0503118 0.0902775 -0.1284701 0.197723 0.6606927 0.0040715 0.0530284 -0.4924128 -0.1065288 -0.022574 0.1097996 0.034931 0.204648 0.5388427 0.1531963 0.0209845 0.5729421 1.6730846 -0.1031673 -0.0274752 -0.1520873 0.2218648 -0.7017553 0.7077043 -0.1392033 -0.2600126 -1.0945239 0.0713596 -0.0268284 0.1845163 -0.2411164 0.2748468 0.1036663 -0.0205542 0.1252538 0.2594362 0.0249311 -0.0229788 0.0225325 0.3423315 0.1256518 -0.0140826 0.0014706 -0.0261503 0.1063503 -0.0006678 0.0028564 0.0007732 0.1272797 -1.0547099 -0.6045949 -0.0188166 -0.1373078 -0.5826198 0.017683 -0.0736519 -0.0371513 -0.2953023 -0.4507638 0.4819648 -0.0636804 0.1679471 -0.7422598 0.061166 -0.0271857 0.0979632 -0.400175 0.6274223 0.2997429 0.0463634 0.2480695 0.2744045 -0.0090105 0.0566669 -0.0001143 -0.0501303 -0.717208 -0.3073753 -0.0540823 -0.1666925 -0.3515327 0.0268572 -0.0735692 0.0083634 0.0387253 0.2149164 -0.0357113 0.0616813 -0.0047075 0.3166542 0.0103021 0.150682 0.077193 0.2992464 0.2673392 -0.0303352 -0.064361 -0.036623 0.2941267 -0.0200625 -0.1563166 -0.0899497 0.2704402 0.2015992 -0.1646512 0.0096364 -0.0623737 0.2756348 -0.0065049 -0.0022768 -0.0185001 0.2844651 102.956937|15.3010319|80.3872164|5.8024857|-3.1052399|39.281756 0.000035263 -0.000056211 0.000007671 -0.000001144 0.000034708 0.000009671 -0.000011167 -0.000022639 0.000001051 0.000005255 0.000003065 -0.000007883 -0.000004627 0.000001878 0.000005020 0.000001271 0.000001083 -0.000001678 0.000026149 0.000006060 0.000011225 -0.000030567 0.000053180 -0.000007773 0.000031270 -0.000029333 -0.000031460 -0.000042441 0.000001093 0.000022449 -0.000001169 0.000004327 -0.000003443 0.000000050 -0.000000430 -0.000003486 -0.000008145 0.000003218 -0.000001363 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; Gaussian 16 19-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 C1[X(C4H5N4)] RCCSD(T)-FC 6-311++G(d,p) SP #p CCSD(T)/6-311++G(d,p) Geom=AllCheck 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; chk=A1_109_OptFreq_Ehigh.chk nosave mem=4096MB nprocshared=8 #p CCSD(T)/6-311++G(d,p) Geom=AllCheck 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1111,11=9,14=-4,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,9=120000,10=2/1,4 9/5=7,14=2/13 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 A1 loss of 109 m/z Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 14 1 1 14 14 12 14 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 2 0 2 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "A1_109_OptFreq_Ehigh.chk" 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 333 219 28 28 338.6056596830 13 13 13 1.00e+00 60 F IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.520428 0.000000 2.254797 2.127894 0.000000 1.406252 2.247794 1.366536 0.000000 2.154158 3.240489 2.123427 1.010611 0.000000 3.281422 3.176322 1.083264 2.139065 2.523187 0.000000 2.395674 1.391181 1.302940 2.263641 3.218618 2.097817 0.000000 1.257238 2.472728 3.497679 2.454082 2.867127 4.493469 3.594814 0.000000 2.480291 1.307250 3.400904 3.506895 4.469098 4.411330 2.414418 2.953120 0.000000 3.589575 2.559738 4.645929 4.728110 5.665459 5.637758 3.591111 3.759749 1.253195 0.000000 4.185114 3.220239 5.256970 5.331047 6.249194 6.231462 4.204151 4.265474 1.994526 1.024110 0.000000 4.186947 3.221952 5.259246 5.333206 6.251560 6.233873 4.206181 4.266972 1.994479 1.024100 1.737701 0.000000 1.926473 3.360880 3.937643 2.672409 2.710209 4.811042 4.314004 1.019807 3.963984 4.772234 5.247960 5.249578 0.000000 C4H5N4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:9,3,2,1,10,8,7,4/CRV:1.2,2.3,3.3,4.3,6.2,7.2/rA:13C3C3C3NHHN2N2C2NHHH/rB:s1;;s1s3;s4;s3;s2s3;s1;s2;s9;s10;s10;s8;/rC:;;;;;;;;;;;;; 3.8228981 1.8295156 1.2466456 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. One-electron integral symmetry used in STVInt NBasis= 211 RedAO= T EigKep= 1.03D-06 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 1 Closed 1 1 1 -371.692324333435 -371.827629769663 -0.135305436228 -371.957224906402 -0.129595136738 -371.964481456911 -0.007256550510 -371.965360832340 -0.000879375429 -371.965679742252 -0.000318909912 -371.965730379516 -0.000050637264 -371.965739124567 -0.000008745051 -371.965740113510 -0.000000988943 -371.965740245223 -0.000000131713 -371.965740273882 -0.000000028659 -371.965740275809 -0.000000001927 -371.965740276073 -0.000000000264 -371.965740276086 -0.000000000013 -371.965740276087 -0.000000000001 -371.965740276089 -0.000000000002 -371.965740276 16 3.714350217814e+02 -1.535828911022e+03 4.538224892814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536770798 LenY= 536722396 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. Fock matrices will be formed incrementally for 20 cycles. 0.5325091528e-01 0.2899133556e+00 0.5325091528e-01 -0.1600619693e+00 -0.8824318464e+00 -0.1600619693e+00 0.1181700125e+01 -0.1202555785e+01 -0.37316829606111e+03 (Enter /opt/software/gaussian/g16.c01/l913.exe) CIDS: MDV= 536870912. Frozen-core window: NFC= 8 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=505595837. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. CIDS: In Core Option IDoMem= 1. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. MP4(R+Q)= 0.30403833D-01 Maximum subspace dimension= 5 A-vector RMS= 2.8975539D-03 Max= 2.9789093D-02 conv= 1.00D-05. RLE energy= -1.1900429530 E3= -0.18234275D-01 EUMP3= -0.37318653034D+03 E4(DQ)= 0.88136730D-03 UMP4(DQ)= -0.37318564897D+03 E4(SDQ)= -0.16449612D-01 UMP4(SDQ)= -0.37320297995D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.1899116 E(Corr)= -373.15565185 NORM(A)= 0.11837287D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 4.2163934D-04 Max= 1.0971655D-02 conv= 1.00D-05. RLE energy= -1.2325591604 DE(Corr)= -1.2296305 E(CORR)= -373.19537079 Delta=-3.97D-02 NORM(A)= 0.12021199D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 5.7776889D-04 Max= 8.8045000D-03 conv= 1.00D-05. RLE energy= -1.2352903100 DE(Corr)= -1.2311302 E(CORR)= -373.19687050 Delta=-1.50D-03 NORM(A)= 0.12081150D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 1.3762413D-04 Max= 2.4174926D-03 conv= 1.00D-05. RLE energy= -1.2358551627 DE(Corr)= -1.2354235 E(CORR)= -373.20116379 Delta=-4.29D-03 NORM(A)= 0.12103307D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 9.1377397D-05 Max= 1.6662952D-03 conv= 1.00D-05. RLE energy= -1.2361508885 DE(Corr)= -1.2360059 E(CORR)= -373.20174615 Delta=-5.82D-04 NORM(A)= 0.12111796D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 3.4311163D-05 Max= 8.9747576D-04 conv= 1.00D-05. RLE energy= -1.2360959499 DE(Corr)= -1.2360974 E(CORR)= -373.20183771 Delta=-9.16D-05 NORM(A)= 0.12113354D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 1.8080409D-05 Max= 2.8087103D-04 conv= 1.00D-05. RLE energy= -1.2360620079 DE(Corr)= -1.2361092 E(CORR)= -373.20184944 Delta=-1.17D-05 NORM(A)= 0.12113656D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 1.0017701D-05 Max= 2.6427834D-04 conv= 1.00D-05. RLE energy= -1.2360908729 DE(Corr)= -1.2360991 E(CORR)= -373.20183934 Delta= 1.01D-05 NORM(A)= 0.12113901D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 4.2925559D-06 Max= 6.2001972D-05 conv= 1.00D-05. RLE energy= -1.2360976256 DE(Corr)= -1.2361005 E(CORR)= -373.20184076 Delta=-1.42D-06 NORM(A)= 0.12113925D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 2.3788007D-06 Max= 5.4937733D-05 conv= 1.00D-05. RLE energy= -1.2361032328 DE(Corr)= -1.2361023 E(CORR)= -373.20184256 Delta=-1.79D-06 NORM(A)= 0.12113985D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 1.0249951D-06 Max= 1.4774885D-05 conv= 1.00D-05. RLE energy= -1.2361066703 DE(Corr)= -1.2361054 E(CORR)= -373.20184568 Delta=-3.12D-06 NORM(A)= 0.12114027D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 4.9170103D-07 Max= 7.6076539D-06 conv= 1.00D-05. RLE energy= -1.2361077521 DE(Corr)= -1.2361070 E(CORR)= -373.20184731 Delta=-1.63D-06 NORM(A)= 0.12114060D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 2.7839070D-07 Max= 4.4314487D-06 conv= 1.00D-05. RLE energy= -1.2361082094 DE(Corr)= -1.2361079 E(CORR)= -373.20184818 Delta=-8.70D-07 NORM(A)= 0.12114077D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 1.5384584D-07 Max= 2.0373729D-06 conv= 1.00D-05. RLE energy= -1.2361084304 DE(Corr)= -1.2361083 E(CORR)= -373.20184858 Delta=-3.95D-07 NORM(A)= 0.12114087D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 9.8860836D-08 Max= 2.5144966D-06 conv= 1.00D-05. RLE energy= -1.2361085083 DE(Corr)= -1.2361085 E(CORR)= -373.20184873 Delta=-1.54D-07 NORM(A)= 0.12114092D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. A-vector RMS= 4.4129715D-08 Max= 6.7654440D-07 conv= 1.00D-05. RLE energy= -1.2361085234 DE(Corr)= -1.2361085 E(CORR)= -373.20184879 Delta=-5.32D-08 NORM(A)= 0.12114093D+01 CI/CC converged in 16 iterations to DelEn=-5.32D-08 Conv= 1.00D-07 ErrA1= 4.41D-08 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -373.20184879 Largest amplitude= 6.47D-02 T4(AAA)= -0.18118540D-02 T4(AAB)= -0.29588773D-01 T5(AAA)= 0.10554571D-03 T5(AAB)= 0.13730520D-02 Time for triples= 3475.18 seconds. T4(CCSD)= -0.62801254D-01 T5(CCSD)= 0.29571955D-02 CCSD(T)= -0.37326169285D+03 Discarding MO integrals. PT8433.600S 2021-05-19T11:31:52.000+02:00 GINC-GRA1268 AHAACK 2021-05-19T00:00:00.000+02:00 0 A1 loss of 109 m/z 1 1 Version=ES64L-G16RevC.01 State=1-A HF=-371.9657403 MP2=-373.1682961 MP3=-373.1865303 MP4D=-373.2160528 MP4DQ=-373.185649 MP4SDQ=-373.2029799 CCSD=-373.2018488 CCSD(T)=-373.2616928 RMSD=9.618e-09 PG=C01 [X(C4H5N4)] 0 0.7360082853 0.6762298169 -0.0800897747 0 0.4328149388 -0.8073700367 0.0566783449 0 2.5409108614 -0.6257503247 0.2822398625 0 2.1324786069 0.6633163954 0.084982441 0 2.7306994852 1.477467415 0.0599830481 0 3.5862703702 -0.86683178 0.4324521418 0 1.6017074799 -1.5288138112 0.2771210997 0 -0.1137877202 1.5799000986 -0.2847187572 0 -0.7808480314 -1.2854964279 -0.0288849729 0 -1.963466462 -1.6893720846 -0.1226695362 0 -2.3736141381 -1.9621349503 -1.0205451428 0 -2.5771760423 -1.7639480196 0.6937734422 0 0.2648153262 2.524557599 -0.3501992764