Gaussian 09 GINC-KIMIK2030 CBGUSER 000222902 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 118.07300000000001 0 1 AuxInfo=1/0/N:7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.1/rA:14O1N2N2NC3C3C3C3C3HHHHH/rB:;s2;;s2;s5;s6;s1s4s5;s3s7;s6;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11818.inp" -scrdir="/scratch/" chk=000222902.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 4 4 5 5 6 6 7 7 9 8 3 5 9 8 13 14 6 8 7 10 9 11 12 1.2222 1.2912 1.3737 1.3745 1.382 1.0099 1.0088 1.4061 1.5086 1.3978 1.0956 1.4021 1.09 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 8 8 13 2 2 6 5 5 7 6 6 9 1 1 4 3 3 7 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 9 13 14 14 6 8 8 7 10 10 9 11 11 4 5 5 7 12 12 121.0356 121.0803 122.9093 119.7552 117.3352 121.1265 119.6106 119.2629 117.7022 119.9839 122.314 117.9692 121.0343 120.9965 121.1596 121.289 117.5514 121.0862 116.2816 122.6322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 2 2 13 13 14 14 2 2 8 8 2 2 6 6 5 5 10 10 6 6 11 11 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 5 5 9 9 8 8 8 8 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 6 8 7 12 1 5 1 5 7 10 7 10 1 4 1 4 9 11 9 11 3 12 3 12 0.0081 0.0003 179.9842 -0.0112 -179.9966 179.9053 -0.1506 0.0983 -179.9576 -0.0055 179.9864 -179.9896 0.0024 -179.7454 0.3105 0.2388 -179.7052 0.0025 179.9997 -179.9893 0.008 0.0056 179.9901 -179.9917 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2004 LenP2D= 7583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.84D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00704 0.01558 0.01926 0.02000 0.02036 0.02052 0.02066 0.02084 0.02095 0.02287 0.04714 0.12312 0.13537 0.16001 0.16009 0.16213 0.19754 0.22255 0.23252 0.25101 0.25859 0.27732 0.29903 0.33560 0.34240 0.34308 0.34880 0.42349 0.43424 0.45298 0.46743 0.47123 0.48726 0.49322 0.54486 0.85786 RFO step: Lambda=-1.88356557D-07. 1 2 3 0.00191817 0.00000257 0.00000000 0.00000213 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.39820 2.59541 2.59453 2.59554 2.59286 1.93578 1.92382 2.67443 2.86736 2.65433 2.06652 2.67846 2.06694 2.06792 2.09214 2.06264 2.06184 2.09115 2.13020 2.15365 2.03302 2.09651 2.04313 2.07745 2.16260 2.05312 2.12577 2.10430 2.18722 2.11335 1.98261 2.16169 1.99366 2.12783 -0.00002 0.00029 3.14148 -0.00021 -3.14158 -3.14053 0.00123 -0.00014 -3.14156 -0.00032 3.14147 -3.14149 0.00030 -3.13948 0.00195 0.00172 -3.14004 0.00009 -3.14149 3.14147 -0.00011 0.00017 3.14152 -3.14143 -0.00008 0.00009 0.00011 0.00006 0.00001 0.00005 -0.00001 0.00009 0.00003 0.00005 0.00009 -0.00001 0.00007 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00007 -0.00009 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00039 -0.00015 -0.00014 -0.00008 0.00006 -0.00007 0.00002 0.00008 -0.00009 -0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00012 -0.00031 0.00005 0.00026 0.00003 -0.00003 0.00001 -0.00002 -0.00007 0.00009 0.00004 0.00002 -0.00006 0.00006 -0.00019 0.00013 0.00006 -0.00002 -0.00003 0.00000 -0.00008 0.00000 0.00005 -0.00001 -0.00006 -0.00049 0.00017 -0.00026 0.00009 0.00003 0.00001 -0.00005 -0.00073 -0.00032 -0.00065 -0.00024 -0.00003 -0.00004 0.00003 0.00003 -0.00004 0.00003 -0.00004 0.00003 -0.00010 -0.00015 0.00014 0.00007 0.00020 -0.00011 0.00023 0.00011 0.00003 0.00017 0.00000 0.00015 0.00004 -0.00003 -0.00007 0.00003 0.00062 -0.00008 -0.00054 0.00010 0.00014 -0.00024 -0.00002 -0.00004 0.00006 -0.00016 0.00017 -0.00001 0.00000 0.00047 -0.00047 0.00013 -0.00003 -0.00010 0.00004 -0.00045 0.00020 0.00031 -0.00002 -0.00183 -0.00171 0.00006 0.00018 0.00049 0.00020 -0.00018 -0.00047 -0.00305 -0.00317 -0.00243 -0.00254 -0.00014 -0.00016 0.00017 0.00015 -0.00026 0.00010 -0.00023 0.00012 0.00001 0.00024 0.00000 -0.00007 0.00011 -0.00004 0.00016 0.00013 0.00011 0.00008 -0.00001 0.00020 0.00003 -0.00001 -0.00006 -0.00009 0.00031 -0.00003 -0.00028 0.00012 0.00011 -0.00023 -0.00004 -0.00011 0.00015 -0.00012 0.00019 -0.00007 0.00006 0.00028 -0.00034 0.00018 -0.00005 -0.00013 0.00004 -0.00053 0.00020 0.00037 -0.00003 -0.00189 -0.00220 0.00023 -0.00008 0.00058 0.00023 -0.00017 -0.00053 -0.00379 -0.00349 -0.00308 -0.00278 -0.00017 -0.00020 0.00021 0.00018 -0.00030 0.00012 -0.00027 0.00016 2.39821 2.59565 2.59453 2.59547 2.59297 1.93574 1.92398 2.67456 2.86747 2.65441 2.06651 2.67866 2.06696 2.06791 2.09208 2.06255 2.06214 2.09112 2.12992 2.15378 2.03313 2.09628 2.04309 2.07734 2.16275 2.05300 2.12595 2.10423 2.18728 2.11363 1.98227 2.16188 1.99361 2.12770 0.00002 -0.00024 -3.14151 0.00016 3.14158 3.14077 -0.00097 0.00009 3.14154 0.00026 -3.14149 3.14152 -0.00023 3.13992 -0.00154 -0.00136 3.14037 -0.00008 3.14149 -3.14151 0.00007 -0.00013 -3.14154 3.14148 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000037 0.008793 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.225377e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 4 4 5 5 6 6 7 7 9 8 3 5 9 8 13 14 6 8 7 10 9 11 12 1.2691 1.3734 1.373 1.3735 1.3721 1.0244 1.018 1.4152 1.5173 1.4046 1.0936 1.4174 1.0938 1.0943 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 2 8 8 13 2 2 6 5 5 7 6 6 9 1 1 4 3 3 7 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 9 13 14 14 6 8 8 7 10 10 9 11 11 4 5 5 7 12 12 119.8706 118.1805 118.1345 119.8138 122.0517 123.3952 116.4835 120.1213 117.0628 119.0293 123.9078 117.635 121.7975 120.5675 125.3187 121.0861 113.5952 123.8559 114.2283 121.9158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 3 3 2 2 13 13 14 14 2 2 8 8 2 2 6 6 5 5 10 10 6 6 11 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 3 5 5 9 9 8 8 8 8 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 6 8 7 12 1 5 1 5 7 10 7 10 1 4 1 4 9 11 9 11 3 12 3 -0.0013 0.0167 -180.0066 -0.0119 180.0008 180.0607 0.0706 -0.0082 180.0017 -0.0184 -180.0071 180.0057 0.017 180.1211 0.1116 0.0986 180.0892 0.0051 180.0058 -180.0068 -0.0061 0.0098 -180.0039 180.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.07300000000001 AuxInfo=1/0/N:7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.1/rA:14O1N2N2NC3C3C3C3C3HHHHH/rB:;s2;;s2;s5;s6;s1s4s5;s3s7;s6;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.602158 0.000000 4.698090 1.291220 0.000000 2.269719 2.826736 4.117385 0.000000 2.384228 1.373666 2.320162 2.472760 0.000000 2.836510 2.420967 2.767958 3.748382 1.406121 0.000000 4.230361 2.766689 2.417730 4.872407 2.399651 1.397775 0.000000 1.222157 2.492105 3.688004 1.382038 1.508573 2.515306 3.784658 0.000000 4.977221 2.321442 1.374541 4.992223 2.709034 2.399574 1.402099 4.217309 0.000000 2.533338 3.407396 3.862328 4.085480 2.171905 1.095561 2.188885 2.715978 3.414489 0.000000 4.930952 3.856226 3.406518 5.859417 3.402618 2.170941 1.090040 4.681325 2.174447 2.545401 0.000000 6.066123 3.277021 2.102683 6.034765 3.801296 3.415228 2.195612 5.308577 1.095001 4.359784 2.553956 0.000000 3.186748 2.500043 3.724358 1.009877 2.673720 4.068871 4.978699 2.108665 4.810585 4.626959 6.033979 5.774536 0.000000 2.520801 3.835215 5.125539 1.008763 3.399603 4.579738 5.786013 2.076404 5.984953 4.749572 6.732417 7.035701 1.724252 0.000000 3.9039965 1.2549872 0.9496982 -9.97140 -9.96530 -9.95307 -9.95058 -0.98937 -0.98037 -0.83475 -0.77976 -0.77496 -0.64062 -0.61808 -0.56214 -0.51501 -0.48979 -0.47929 -0.44899 -0.42010 -0.39766 -0.38746 -0.37630 -0.36304 -0.30351 -0.29204 -0.27942 -0.23808 -0.22142 -0.18671 -0.10674 -0.09604 -0.00656 0.07076 0.07617 0.09210 0.10721 0.11774 0.12407 0.16407 0.17796 0.18791 0.20223 0.23006 0.24339 0.25716 0.26786 0.27990 0.30482 0.31135 0.32644 0.33898 0.34944 0.37560 0.38220 0.38513 0.40261 0.42728 0.43840 0.45714 0.49313 0.52123 0.53022 0.54292 0.54556 0.56786 0.59648 0.61738 0.64369 0.64375 0.68678 0.76701 0.77351 0.78903 0.82231 0.86579 0.90204 0.91576 0.92940 0.97615 1.02581 1.08424 1.11605 1.16997 1.31026 1.35005 1.36487 1.49073 1.66810 22.25591 22.44889 22.52336 22.58796 22.69171 31.39276 31.45714 31.56166 41.54537 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 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 -18.74543 -14.05362 -14.04964 -14.02117 -10.01864 -9.97140 -9.96530 -9.95307 -9.95058 -0.98937 -0.98037 -0.83475 -0.77976 -0.77496 -0.64062 -0.61808 -0.56214 -0.51501 -0.48979 -0.47929 -0.44899 -0.42010 -0.39766 -0.38746 -0.37630 -0.36304 -0.30351 -0.29204 -0.27942 -0.23808 -0.22142 -0.18671 -0.10674 -0.09604 -0.00656 0.07076 0.07617 0.09210 0.10721 0.11774 0.12407 0.16407 0.17796 0.18791 0.20223 0.23006 0.24339 0.25716 0.26786 0.27990 0.30482 0.31135 0.32644 0.33898 0.34944 0.37560 0.38220 0.38513 0.40261 0.42728 0.43840 0.45714 0.49313 0.52123 0.53022 0.54292 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-0.69560 0.46336 0.00439 -0.29168 0.13095 -0.00125 0.03656 0.15492 -0.00042 0.04978 0.00196 -0.66542 0.29165 -0.15784 0.13204 -0.00071 0.16364 -0.03796 -0.00404 0.14926 0.02081 -0.44031 0.19320 -0.34676 -0.33718 -0.17287 0.05097 0.01329 1.38917 1.02333 0.51405 0.25337 1.68601 0.59962 -1.20848 0.71991 -0.01160 -0.38341 -0.31875 0.12531 0.77623 0.39776 0.28299 -0.17822 -0.04886 0.02363 -0.02772 -0.03099 0.00094 -0.03309 -0.02081 0.02415 -0.00960 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13243 0.85927 0.97041 0.83668 1.25388 1.13052 1.02827 0.37772 0.27370 0.37056 1.15987 0.83006 0.90232 0.77519 0.94110 1.12822 0.82029 0.00078 0.25080 0.26307 1.15992 0.83008 0.91007 0.77538 0.91379 1.15491 0.80762 -0.03706 0.25776 0.26591 1.15911 0.83129 0.82725 0.72522 0.99315 0.98476 1.17305 0.20592 0.18687 0.53515 1.17440 0.81394 0.77484 0.40703 0.91732 0.88721 0.77221 -0.01867 0.04742 0.23027 1.17439 0.81408 0.76304 0.51322 0.93736 0.96225 0.71464 -0.00064 0.14933 0.19911 1.17440 0.81414 0.76332 0.49048 0.93805 0.94823 0.73137 0.00097 0.08388 0.22864 1.17449 0.81409 0.79607 0.18480 0.90910 0.85613 0.74981 0.13433 0.03125 0.15347 1.17445 0.81416 0.77521 0.49967 0.95842 0.87963 0.74216 0.13688 0.11576 0.21439 0.50516 0.20304 0.51330 0.23510 0.51164 0.22928 0.48855 0.16181 0.49349 0.17281 -1.3913 -0.8223 0.0153 1.6162 -44.9892 -52.7839 -52.9571 15.7385 0.0060 0.0033 5.2542 -2.5405 -2.7137 15.7385 0.0060 0.0033 -9.2898 -10.8592 0.0124 6.9154 17.8210 0.0763 0.8031 -0.0867 0.1036 -0.0174 -881.8005 -357.8737 -52.2211 94.7961 0.0394 41.0991 0.1326 -0.1022 0.0937 -235.2105 -194.9930 -76.1048 0.0195 -0.0230 -11.4420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.1/rA:14O1N2N2NC3C3C3C3C3HHHHH/rB:;s2;;s2;s5;s6;s1s4s5;s3s7;s6;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.621870 0.000000 4.797532 1.373430 0.000000 2.346592 2.678960 4.050182 0.000000 2.429270 1.372965 2.376896 2.419007 0.000000 2.886080 2.454984 2.835975 3.724016 1.415247 0.000000 4.285873 2.811936 2.462639 4.822728 2.405136 1.404609 0.000000 1.269073 2.458733 3.737728 1.372081 1.517340 2.541756 3.807722 0.000000 5.026867 2.356807 1.373503 4.898077 2.705938 2.414283 1.417379 4.221980 0.000000 2.559306 3.423293 3.927434 4.075469 2.168134 1.093555 2.209649 2.730694 3.437992 0.000000 5.003472 3.904899 3.440554 5.830967 3.418396 2.188221 1.093776 4.721917 2.186806 2.591083 0.000000 6.114865 3.314263 2.077881 5.935299 3.797957 3.425164 2.201457 5.312355 1.094294 4.382062 2.552177 0.000000 3.234337 2.207432 3.497091 1.024370 2.510189 3.922437 4.782841 2.063362 4.559247 4.510908 5.853842 5.515550 0.000000 2.616347 3.693469 5.062220 1.018043 3.368714 4.590476 5.769348 2.075569 5.909887 4.783895 6.744634 6.951933 1.786784 0.000000 3.7469983 1.2637934 0.9450470 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2006 LenP2D= 7580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.96D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -432.285415167029 -431.692099729359 0.593315437670 -432.159949686494 -0.467849957135 -432.422106923835 -0.262157237342 -432.425216711344 -0.003109787508 -432.432077921393 -0.006861210049 -432.432692503531 -0.000614582138 -432.432793989132 -0.000101485601 -432.432841778744 -0.000047789612 -432.432848610739 -0.000006831995 -432.432849445655 -0.000000834916 -432.432886847557 -0.000037401902 -432.432886909740 -0.000000062182 -432.432886899698 0.000000010042 -432.432886918152 -0.000000018454 -432.432886919700 -0.000000001548 -432.432886919750 -0.000000000050 -432.432886919757 -0.000000000007 -432.432886919762 -0.000000000005 -432.432886920 19 4.309150963077e+02 -1.826522639382e+03 5.548566592677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13728381. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47370290e-01 -3.23513175e-01 6.01477075e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.029027182 -0.063304242 -0.000151222 0.066406194 0.006968265 0.000025594 -0.066651774 0.016409463 -0.000026775 -0.011123382 0.004404910 -0.000059290 -0.001108267 -0.004243499 0.000011160 0.010403355 -0.008150786 -0.000004897 -0.009168332 -0.006548656 0.000017429 -0.015858695 0.055391445 0.000198501 -0.000556412 -0.002728798 -0.000021183 0.000806399 0.001870818 -0.000005737 -0.001874586 -0.002294696 0.000008669 0.001900383 0.001966395 0.000002996 -0.011354711 0.005602963 0.000006788 0.009152647 -0.005343583 -0.000002034 0.066651774 0.020762053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -432.443806415385 -432.443848533595 -0.000042118210 -432.443846349084 0.000002184511 -432.443849005168 -0.000002656085 -432.443849026672 -0.000000021504 -432.443849045827 -0.000000019154 -432.443849047495 -0.000000001668 -432.443849047653 -0.000000000158 -432.443849047661 -0.000000000008 -432.443849047666 -0.000000000006 -432.443849048 10 4.304955410711e+02 -1.819882443685e+03 5.518168745044e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13728230. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -18.746673 -14.058852 -14.057039 -14.027298 -10.019191 -9.975628 -9.968901 -9.958243 -9.954524 -0.963253 -0.950901 -0.841027 -0.780119 -0.771474 -0.635469 -0.622022 -0.557163 -0.509327 -0.490100 -0.479830 -0.449125 -0.412031 -0.398970 -0.387098 -0.366451 -0.358569 -0.298542 -0.287042 -0.281956 -0.238974 -0.217328 -0.210167 -0.111514 -0.103642 -0.013879 0.065516 0.066509 0.089629 0.097818 0.114228 0.116748 0.146855 0.173140 0.182122 0.196824 0.226589 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2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13253 0.85919 0.97435 0.85784 1.24674 1.09708 1.02898 0.39345 0.29020 0.38458 1.16001 0.82998 0.90527 0.81581 0.91746 1.10111 0.81819 0.06260 0.24130 0.28141 1.16013 0.82991 0.92185 0.81111 0.87272 1.13249 0.80099 -0.01009 0.25753 0.27440 1.15912 0.83128 0.82740 0.73248 1.00027 0.98268 1.16069 0.20895 0.18709 0.52217 1.17443 0.81395 0.77608 0.40750 0.91784 0.88492 0.76380 -0.02563 0.01149 0.22935 1.17441 0.81409 0.76378 0.51557 0.93339 0.95891 0.71271 -0.00232 0.14717 0.19895 1.17443 0.81416 0.76344 0.49900 0.93515 0.93928 0.72857 0.00876 0.07717 0.22919 1.17454 0.81413 0.79420 0.20259 0.89790 0.85192 0.74048 0.13810 0.03075 0.16673 1.17446 0.81416 0.77716 0.49458 0.95608 0.87909 0.73935 0.13347 0.10781 0.21947 0.50495 0.20105 0.51106 0.23801 0.51205 0.23000 0.47578 0.15529 0.48784 0.17623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.264937 -0.133135 -0.051035 -0.612133 0.046268 -0.216677 -0.169148 0.188679 -0.295624 0.293999 0.250927 0.257955 0.368934 0.335927 0.00000 -6.91355736e-01 -2.50724343e-01 4.06248183e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7573 -0.6373 0.0103 1.8693 -45.9237 -53.1008 -53.3082 16.0128 0.0046 0.0105 4.8539 -2.3233 -2.5306 16.0128 0.0046 0.0105 -17.6322 -10.3733 -0.0425 3.9679 19.7602 0.0213 -0.2047 0.1676 0.0455 0.0122 -891.8998 -373.9618 -52.8487 106.5589 -0.0448 47.4137 0.1433 -0.1050 0.1184 -239.0633 -194.1583 -78.5994 0.0775 -0.0327 -8.3965 0 -432.443849 7.232E-9 5.103E-5 3.6087479,-1.7272816,-1.8814663,11.9051328,0.0034156,0.0077878 C01 [X(C5H5N3O1)] -0.6913557 -0.2507243 0.0040625 @ 0.000061154 -0.000071676 0.000005535 0.000076407 0.000039467 0.000041865 -0.000125213 0.000051049 0.000010100 -0.000148321 0.000030666 0.000055636 -0.000007886 0.000058136 -0.000028695 0.000065682 -0.000046077 0.000017790 -0.000062632 -0.000074639 0.000002567 0.000012575 -0.000091237 -0.000016508 0.000008958 0.000051087 -0.000025213 0.000006959 0.000014497 -0.000009813 -0.000024834 0.000003308 0.000001080 0.000009743 0.000012077 0.000004432 0.000037317 0.000009964 -0.000057259 0.000090091 0.000013378 -0.000001515 118.07300000000001 AuxInfo=1/0/N:7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.1/rA:14O1N2N2NC3C3C3C3C3HHHHH/rB:;s2;;s2;s5;s6;s1s4s5;s3s7;s6;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000222902 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.1/rA:14O1N2N2NC3C3C3C3C3HHHHH/rB:;s2;;s2;s5;s6;s1s4s5;s3s7;s6;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14335.inp" -scrdir="/scratch/" chk=000222902-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 000222902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 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 (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| 0.000145 0.000053 0.004956 0.001419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.740666e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.1262004297 100 236 100 32 32 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.1/rA:14O1N2N2NC3C3C3C3C3HHHHH/rB:;s2;;s2;s5;s6;s1s4s5;s3s7;s6;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.621870 0.000000 4.797531 1.373430 0.000000 2.346592 2.678961 4.050182 0.000000 2.429269 1.372966 2.376896 2.419007 0.000000 2.886079 2.454984 2.835974 3.724016 1.415247 0.000000 4.285873 2.811936 2.462639 4.822728 2.405136 1.404609 0.000000 1.269073 2.458734 3.737728 1.372081 1.517340 2.541756 3.807722 0.000000 5.026866 2.356806 1.373502 4.898077 2.705938 2.414283 1.417378 4.221979 0.000000 2.559306 3.423294 3.927434 4.075469 2.168134 1.093555 2.209649 2.730694 3.437992 0.000000 5.003471 3.904899 3.440554 5.830967 3.418396 2.188221 1.093776 4.721917 2.186807 2.591082 0.000000 6.114865 3.314263 2.077881 5.935300 3.797958 3.425164 2.201457 5.312356 1.094295 4.382062 2.552177 0.000000 3.234337 2.207432 3.497091 1.024371 2.510189 3.922437 4.782840 2.063362 4.559246 4.510909 5.853842 5.515550 0.000000 2.616347 3.693469 5.062221 1.018043 3.368713 4.590477 5.769348 2.075569 5.909886 4.783896 6.744634 6.951933 1.786784 0.000000 C5H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.1/rA:14O1N2N2NC3C3C3C3C3HHHHH/rB:;s2;;s2;s5;s6;s1s4s5;s3s7;s6;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 3.7469989 1.2637935 0.9450471 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= 2080 NPrTT= 10935 LenC2= 2006 LenP2D= 7580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.96D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -432.294907327487 -431.641929167944 0.652978159544 -432.162229776783 -0.520300608840 -432.431966700390 -0.269736923607 -432.435114972373 -0.003148271984 -432.442768043528 -0.007653071154 -432.443521505277 -0.000753461750 -432.443684126905 -0.000162621628 -432.443743400320 -0.000059273415 -432.443753691301 -0.000010290981 -432.443754696320 -0.000001005019 -432.443857473187 -0.000102776867 -432.443857527301 -0.000000054114 -432.443857525784 0.000000001517 -432.443857547276 -0.000000021492 -432.443857549786 -0.000000002510 -432.443857549888 -0.000000000102 -432.443857549927 -0.000000000039 -432.443857549929 -0.000000000002 -432.443857550 19 4.304955113148e+02 -1.819882429709e+03 5.518168604146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13728394. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13719838. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.84D-15 2.22D-09 XBig12= 2.18D+02 7.30D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.84D-15 2.22D-09 XBig12= 1.06D+02 2.19D+00. 42 vectors produced by pass 2 Test12= 4.84D-15 2.22D-09 XBig12= 3.64D-01 1.12D-01. 42 vectors produced by pass 3 Test12= 4.84D-15 2.22D-09 XBig12= 2.19D-04 2.64D-03. 36 vectors produced by pass 4 Test12= 4.84D-15 2.22D-09 XBig12= 3.28D-08 2.93D-05. 5 vectors produced by pass 5 Test12= 4.84D-15 2.22D-09 XBig12= 1.25D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 4.84D-15 2.22D-09 XBig12= 1.27D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 211 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.046 1.719 82.203 0.001 -0.001 31.856 192.716 -8.932 206.965 0.017 -0.003 47.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT258.800S Mon Dec 4 03:44:38 2017 -18.74668 -14.05885 -14.05704 -14.02730 -10.01919 -9.97563 -9.96890 -9.95824 -9.95452 -0.96325 -0.95090 -0.84103 -0.78012 -0.77147 -0.63547 -0.62202 -0.55716 -0.50933 -0.49010 -0.47983 -0.44913 -0.41203 -0.39897 -0.38710 -0.36645 -0.35857 -0.29854 -0.28704 -0.28196 -0.23897 -0.21733 -0.21017 -0.11151 -0.10364 -0.01388 0.06552 0.06651 0.08963 0.09782 0.11423 0.11675 0.14686 0.17314 0.18212 0.19683 0.22659 0.24386 0.25068 0.26452 0.27319 0.28087 0.31051 0.32571 0.33013 0.34632 0.37176 0.37386 0.38458 0.40844 0.41677 0.44004 0.44382 0.48066 0.48857 0.52071 0.53847 0.54120 0.55215 0.59377 0.61257 0.64059 0.65895 0.69212 0.75854 0.77222 0.78346 0.81829 0.86003 0.89931 0.91167 0.93503 0.99406 1.01684 1.08981 1.12780 1.16453 1.31681 1.33752 1.38423 1.47195 1.67025 22.25304 22.44253 22.51607 22.57647 22.67985 31.41352 31.45908 31.51475 41.54303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.264941 -0.133129 -0.051050 -0.612123 0.046284 -0.216674 -0.169142 0.188661 -0.295631 0.294004 0.250924 0.257958 0.368935 0.335925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.264941 -0.133129 -0.051050 0.092737 0.046284 0.077331 0.081782 0.188661 -0.037673 0.00000 6.98598022e-01 2.29814413e-01 4.05834331e-03 1.03045643e+02 1.71900637e+00 8.22031861e+01 1.28429380e-03 -9.17945112e-04 3.18561015e+01 -11.6950 -0.0012 -0.0011 -0.0010 1.9938 11.7069 91.6303 149.9650 203.2831 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 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 91.6243 149.9622 203.2804 356.6574 363.3643 398.1898 477.3750 591.3090 593.8245 621.0488 705.4114 708.1570 759.1632 759.3901 836.4880 950.7523 985.8432 1005.0339 1012.0404 1056.2913 1069.9688 1130.1494 1159.8353 1204.5000 1345.5754 1356.6481 1414.9211 1524.5639 1557.3444 1563.3714 1642.6287 3153.9415 3168.6939 3182.9470 3472.0428 3660.1444 6.4803 4.6427 4.9076 3.9311 5.2054 3.8804 5.2083 4.3463 1.2659 8.1329 1.0865 5.2199 2.1248 6.0472 1.9690 1.3932 6.3847 4.0310 1.3645 2.2655 2.0951 2.0459 2.4029 2.0055 2.3698 2.7793 2.3190 5.3004 1.3599 5.3691 6.0727 1.0881 1.0933 1.1015 1.0484 1.1011 0.0321 0.0615 0.1195 0.2946 0.4049 0.3625 0.6993 0.8954 0.2630 1.8482 0.3185 1.5423 0.7215 2.0546 0.8117 0.7420 3.6560 2.3990 0.8234 1.4893 1.4132 1.5396 1.9045 1.7143 2.5280 3.0138 2.7353 7.2585 1.9432 7.7318 9.6540 6.3774 6.4677 6.5750 7.4462 8.6914 18.0152 2.1596 30.5438 0.0110 0.5909 1.3353 1.1697 10.5156 129.7906 0.1206 135.5367 63.9594 25.4018 1.2099 18.7304 0.5384 3.2199 0.2122 0.9360 9.3095 2.8898 5.9123 11.0111 10.0830 64.9244 62.4313 14.2310 2.1438 156.7388 15.3812 278.2073 1.8926 3.8572 11.7502 54.2512 77.3037 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 0.21 0.00 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