Gaussian 09 GINC-KIMIK2153 CBGUSER 000122953 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 76.0562 0 1 AuxInfo=1/0/N:3,5,4,6,1,2/CRV:4.2,6.1/rA:14NN1CCCC2HHHHHHHH/rB:;;s1s3;s3;s2s5;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8126.inp" -scrdir="/scratch/" chk=000122953.chk nprocshared=12 mem=21GB #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 000122953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 3 4 4 5 5 5 4 13 14 6 4 5 7 8 9 10 6 11 12 1.4582 1.0192 1.0192 1.1603 1.5279 1.529 1.0982 1.0983 1.0955 1.0953 1.4691 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 4 4 4 5 5 7 1 1 1 3 3 9 3 3 3 6 6 11 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 13 14 14 5 7 8 7 8 8 3 9 10 9 10 10 6 11 12 11 12 12 109.3579 109.6868 106.2803 111.2003 109.8819 109.7701 109.5949 109.6515 106.6345 110.3429 109.3597 108.9745 110.2479 110.1127 107.7507 111.0821 109.849 109.8517 109.5351 109.3394 107.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 2 2 6 6 5 5 8 8 -1 -2 180.1208 estimate D2E/DX2|estimate D2E/DX2 179.9444 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 13 13 13 14 14 14 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 9 10 3 9 10 1 9 10 1 9 10 1 9 10 6 11 12 6 11 12 6 11 12 176.8725 55.4397 -62.1104 60.6867 -60.7461 -178.2962 179.1343 -59.9616 58.7984 57.6152 178.5193 -62.7207 -59.3507 61.5533 -179.6866 178.3897 -60.2665 57.29 -59.9238 61.42 178.9765 56.8055 178.1493 -64.2941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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= 1378 NPrTT= 6936 LenC2= 1337 LenP2D= 5134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.23D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00384 0.00392 0.01438 0.03677 0.04502 0.04604 0.04900 0.05671 0.05956 0.06161 0.08189 0.08290 0.09497 0.12093 0.12745 0.15807 0.16000 0.16061 0.16305 0.21777 0.22282 0.23455 0.29210 0.30545 0.33879 0.33897 0.34024 0.34119 0.34217 0.34319 0.36002 0.38915 0.44458 0.45001 1.19237 RFO step: Lambda=-3.46039125D-08. 1 2 0.00034724 0.00000008 0.00000030 0.00000029 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 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.78085 1.93288 1.93511 2.25552 2.91733 2.93665 2.08621 2.09292 2.11581 2.09277 2.78277 2.09321 2.09391 2.01205 2.00092 1.96331 1.94491 1.90067 1.91501 1.92768 1.90590 1.86808 1.92442 1.99313 1.88388 1.89640 1.90265 1.86074 1.97012 1.91946 1.92071 1.89380 1.89330 1.86308 3.13061 3.14687 -2.84460 1.29770 -0.76798 1.11714 -1.02374 -3.08942 -3.13285 -0.93621 1.08519 1.01961 -3.06694 -1.04554 -1.01980 1.17684 -3.08495 3.11377 -1.05179 0.99590 -1.05437 1.06326 3.11095 0.99541 3.11304 -1.12246 0.00005 -0.00002 -0.00002 0.00008 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00004 0.00004 0.00012 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00003 -0.00030 -0.00025 0.00011 -0.00007 -0.00007 0.00003 0.00000 -0.00005 0.00017 -0.00020 -0.00013 -0.00009 0.00023 0.00011 0.00009 0.00010 -0.00001 -0.00008 -0.00003 -0.00002 0.00003 -0.00017 0.00026 0.00018 0.00012 0.00014 0.00061 0.00055 0.00057 0.00001 -0.00013 0.00017 0.00010 -0.00003 0.00026 -0.00008 -0.00022 0.00007 -0.00019 -0.00016 -0.00018 -0.00032 -0.00030 -0.00032 -0.00015 -0.00012 -0.00014 0.00012 -0.00005 -0.00006 -0.00003 0.00005 0.00002 -0.00002 -0.00002 -0.00008 -0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00009 -0.00003 0.00005 -0.00005 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00010 -0.00005 0.00003 0.00004 0.00007 0.00007 -0.00006 -0.00004 0.00004 0.00002 -0.00003 0.00007 -0.00026 -0.00009 -0.00007 -0.00007 0.00007 0.00008 0.00009 -0.00003 -0.00013 0.00000 -0.00005 -0.00014 -0.00002 -0.00004 -0.00013 0.00000 -0.00036 -0.00031 -0.00041 -0.00038 -0.00033 -0.00043 -0.00039 -0.00034 -0.00044 0.00030 -0.00001 -0.00002 0.00008 0.00007 0.00001 -0.00005 -0.00004 -0.00012 -0.00001 0.00000 0.00002 0.00003 -0.00032 -0.00034 0.00008 -0.00002 -0.00012 0.00005 0.00001 -0.00010 0.00018 -0.00018 -0.00022 -0.00014 0.00026 0.00014 0.00017 0.00017 -0.00007 -0.00011 0.00001 0.00001 -0.00001 -0.00010 0.00000 0.00009 0.00005 0.00007 0.00067 0.00063 0.00065 -0.00003 -0.00025 0.00017 0.00005 -0.00017 0.00024 -0.00012 -0.00035 0.00007 -0.00055 -0.00047 -0.00059 -0.00071 -0.00063 -0.00075 -0.00054 -0.00046 -0.00058 2.78115 1.93287 1.93509 2.25561 2.91741 2.93666 2.08616 2.09288 2.11568 2.09275 2.78277 2.09323 2.09394 2.01172 2.00058 1.96340 1.94488 1.90055 1.91507 1.92769 1.90581 1.86826 1.92424 1.99290 1.88374 1.89666 1.90279 1.86090 1.97029 1.91939 1.92060 1.89381 1.89330 1.86307 3.13051 3.14687 -2.84451 1.29775 -0.76790 1.11781 -1.02311 -3.08876 -3.13288 -0.93646 1.08535 1.01966 -3.06711 -1.04529 -1.01993 1.17649 -3.08488 3.11322 -1.05226 0.99531 -1.05507 1.06263 3.11020 0.99487 3.11258 -1.12304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.001217 0.000347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.889411e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 3 4 4 5 5 5 4 13 14 6 4 5 7 8 9 10 6 11 12 1.4716 1.0228 1.024 1.1936 1.5438 1.554 1.104 1.1075 1.1196 1.1074 1.4726 1.1077 1.108 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 13 4 4 4 5 5 7 1 1 1 3 3 9 3 3 3 6 6 11 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 13 14 14 5 7 8 7 8 8 3 9 10 9 10 10 6 11 12 11 12 12 115.2817 114.6445 112.4895 111.4349 108.9005 109.7222 110.4479 109.2001 107.0331 110.261 114.1978 107.9384 108.6556 109.0139 106.6125 112.8794 109.9769 110.0486 108.507 108.4778 106.7464 -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 A22 2 6 5 8 -1 179.3706 -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 13 13 13 14 14 14 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 9 10 3 9 10 1 9 10 1 9 10 1 9 10 6 11 12 6 11 12 6 11 -162.9836 74.3529 -44.0018 64.0075 -58.656 -177.0107 -179.4992 -53.641 62.1767 58.4194 -175.7224 -59.9048 -58.4305 67.4277 -176.7546 178.4059 -60.2629 57.0608 -60.4109 60.9203 178.2441 57.0328 178.3641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:3,5,4,6,1,2/CRV:4.2,6.1/rA:14NN1CCCC2HHHHHHHH/rB:;;s1s3;s3;s2s5;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; 0.000000 5.916263 0.000000 2.451504 3.485873 0.000000 1.458195 4.920130 1.527900 0.000000 3.807265 2.629436 1.528957 2.522259 0.000000 4.923409 1.160337 2.472226 3.824096 1.469101 0.000000 2.687636 3.555088 1.098247 2.163782 2.161049 2.722512 0.000000 2.699475 3.522808 1.098278 2.162381 2.161796 2.699162 1.761516 0.000000 2.094202 5.233762 2.166399 1.095539 2.770018 4.121033 3.073490 2.510846 0.000000 2.089182 5.249708 2.164517 1.095313 2.758602 4.129028 2.517984 3.071220 1.769630 0.000000 4.106085 3.168597 2.162735 2.766937 1.096164 2.106372 2.502673 3.069159 3.123072 2.550331 0.000000 4.099356 3.165770 2.162788 2.743308 1.096189 2.103926 3.068792 2.522531 2.537085 3.070149 1.763432 0.000000 1.019207 6.823365 3.338239 2.037247 4.550648 5.782589 3.637021 3.619657 2.351061 2.386953 4.738538 4.703750 0.000000 1.019234 5.943085 2.658694 2.041209 4.076552 5.035169 2.994161 2.471416 2.388689 2.938808 4.606235 4.275760 1.630968 0.000000 15.9774444 1.3418596 1.2710737 -9.91280 -0.84887 -0.82643 -0.74421 -0.64262 -0.55636 -0.47215 -0.45992 -0.44381 -0.40948 -0.37884 -0.36240 -0.33116 -0.31807 -0.29703 -0.29342 -0.29192 -0.18939 -0.00033 0.00229 0.04735 0.07538 0.10033 0.11233 0.11313 0.13733 0.15393 0.17559 0.19218 0.19740 0.21142 0.22810 0.23771 0.26614 0.27726 0.29221 0.29622 0.34745 0.35296 0.37065 0.41600 0.41987 0.43198 0.46797 0.50020 0.50615 0.59762 0.62149 0.63491 0.67798 0.75263 0.85820 0.88821 0.93688 0.95033 0.95529 0.97524 1.03165 1.05381 1.10857 1.15923 1.19971 1.28505 1.33311 1.47003 22.43798 22.54846 22.61717 22.64834 31.46785 31.49675 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 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 -14.00735 -13.98194 -9.94591 -9.94331 -9.92993 -9.91280 -0.84887 -0.82643 -0.74421 -0.64262 -0.55636 -0.47215 -0.45992 -0.44381 -0.40948 -0.37884 -0.36240 -0.33116 -0.31807 -0.29703 -0.29342 -0.29192 -0.18939 -0.00033 0.00229 0.04735 0.07538 0.10033 0.11233 0.11313 0.13733 0.15393 0.17559 0.19218 0.19740 0.21142 0.22810 0.23771 0.26614 0.27726 0.29221 0.29622 0.34745 0.35296 0.37065 0.41600 0.41987 0.43198 0.46797 0.50020 0.50615 0.59762 0.62149 0.63491 0.67798 0.75263 0.85820 0.88821 0.93688 0.95033 0.95529 0.97524 1.03165 1.05381 1.10857 1.15923 1.19971 1.28505 1.33311 1.47003 22.43798 22.54846 22.61717 22.64834 31.46785 31.49675 0.00000 0.59305 0.00000 0.00000 0.00000 0.00000 -0.00659 -0.11081 0.03761 0.04391 0.02262 -0.00502 0.00777 0.00539 -0.01430 0.00657 0.01180 0.00958 -0.00433 0.00127 0.00032 0.00449 0.04264 -0.00695 -0.00168 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-0.07800 -0.05770 0.06240 -0.00117 0.06708 -0.09959 -0.05109 0.01556 -0.07540 -0.04837 -0.14864 0.15377 -0.10668 0.02889 -0.11664 -0.22157 -0.07376 -0.23006 0.22388 -0.10868 -1.11318 -0.26553 -0.27218 0.18179 0.05146 -0.11674 0.31045 0.17434 0.38129 0.53801 0.01037 0.00021 -0.00180 -0.00012 -0.00941 0.00014 -0.00004 0.00151 0.00050 0.00094 0.00100 -0.00047 -0.00012 0.00715 -0.00936 -0.01867 -0.05170 0.04346 0.08393 -0.07503 -0.09619 -0.10791 0.02548 0.08979 0.09079 0.00088 -0.00184 -0.01574 0.03679 -0.01117 -0.03192 -0.67091 -0.59749 -0.90401 0.21829 0.46617 0.50213 1.09311 0.64276 -0.29021 -0.10131 -0.15918 -0.28915 -0.62782 -0.18875 -0.03517 -0.47041 -0.35740 0.02411 0.16592 -0.18941 -0.00701 -0.11142 0.36087 0.12881 -0.06133 -0.36071 1.11018 -0.74062 0.36766 -1.15084 0.14680 0.05848 0.29225 -0.34570 0.24263 1.73785 0.76317 0.55748 -0.06498 -0.41729 0.09045 0.05040 0.11324 -0.07355 -0.43640 -0.04155 0.00986 0.03771 0.02857 -0.06487 0.00307 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15941 0.83098 0.84700 0.78886 0.92372 1.00464 1.13193 0.15150 0.26326 0.41707 1.16036 0.82967 0.94794 0.72507 1.02996 0.88589 0.82914 0.16678 0.20607 0.21250 1.17426 0.81424 0.72936 0.59703 0.84689 0.88348 0.94568 0.03714 0.11951 0.21393 1.17429 0.81430 0.73287 0.60791 0.83467 0.86843 0.94694 0.06867 0.11234 0.24955 1.17420 0.81426 0.72851 0.62888 0.83978 0.91064 0.96000 0.05543 0.12739 0.18844 1.17463 0.81375 0.78506 0.31576 0.92081 0.82379 0.78626 0.14160 0.18911 0.21582 0.51267 0.23963 0.51630 0.27146 0.52352 0.29015 0.52068 0.26188 0.50922 0.24059 0.50951 0.24597 0.51117 0.22235 0.51041 0.23711 4.0516 -2.4982 1.4259 4.9688 -47.2397 -36.7833 -35.9336 0.8723 4.8838 2.2178 -7.2542 3.2022 4.0520 0.8723 4.8838 2.2178 50.4680 0.5689 -0.8502 -5.9303 -18.0092 14.2502 -6.3827 -0.1561 1.3494 6.4657 -1043.2456 -118.0483 -56.9282 5.0749 42.8511 0.3724 1.9227 -1.5753 0.3569 -197.6729 -178.0753 -25.2099 18.5406 4.6739 -0.0396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:3,5,4,6,1,2/CRV:4.2,6.1/rA:14NN1CCCC2HHHHHHHH/rB:;;s1s3;s3;s2s5;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; 0.000000 6.020141 0.000000 2.474305 3.564347 0.000000 1.471561 5.006859 1.543785 0.000000 3.855268 2.666106 1.554009 2.559620 0.000000 4.995671 1.193572 2.522472 3.878571 1.472580 0.000000 2.701730 3.660344 1.103977 2.169372 2.198274 2.799286 0.000000 2.716006 3.606307 1.107527 2.182626 2.184856 2.755763 1.778114 0.000000 2.183976 5.266735 2.177766 1.119636 2.738324 4.114945 3.087309 2.557718 0.000000 2.096612 5.329511 2.173409 1.107444 2.808572 4.180322 2.491575 3.090898 1.785778 0.000000 4.168402 3.197935 2.195009 2.810286 1.107680 2.104986 2.545717 3.103091 3.076243 2.604670 0.000000 4.147786 3.197325 2.196206 2.786032 1.108048 2.104887 3.112272 2.552421 2.496665 3.144594 1.778207 0.000000 1.022834 6.949780 3.388608 2.120684 4.652320 5.886688 3.573022 3.719975 2.644428 2.371435 4.807475 4.879943 0.000000 1.024014 6.147494 2.775350 2.114430 4.209886 5.205968 3.099649 2.589179 2.545214 2.991821 4.742957 4.401772 1.701788 0.000000 15.8437328 1.2962016 1.2303328 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= 75 76 76 76 76 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 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= 1378 NPrTT= 6936 LenC2= 1335 LenP2D= 5112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.53D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -266.191043791071 -266.202829120600 -0.011785329530 -266.289194958662 -0.086365838062 -266.288552945919 0.000642012743 -266.328963176751 -0.040410230831 -266.329612854703 -0.000649677952 -266.329628008847 -0.000015154144 -266.329629447702 -0.000001438855 -266.329710326017 -0.000080878315 -266.329710346898 -0.000000020881 -266.329710343954 0.000000002943 -266.329710356464 -0.000000012509 -266.329710358939 -0.000000002475 -266.329710358959 -0.000000000021 -266.329710358959 0.000000000001 -266.329710359 15 2.652944979342e+02 -1.043710590972e+03 2.999919901304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5218177. IVT= 37274 IEndB= 37274 NGot= 2818572288 MDV= 2814252814 LenX= 2814252814 LenY= 2814246597 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59400810e+00 -9.82876317e-01 5.60986463e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.010000554 0.007089983 -0.002438113 -0.064774957 0.035091342 0.000617245 0.004995236 0.001583384 -0.002294456 -0.004601155 0.000881269 -0.000709061 -0.006555284 0.003493821 0.001120878 0.060116802 -0.037784464 -0.000751798 0.002226757 0.002218744 -0.003667629 -0.000488109 0.003632921 0.005005625 -0.007574748 -0.013051221 0.009713541 -0.000371062 -0.003964480 -0.006154303 -0.001264332 -0.004021209 -0.005460077 -0.001377904 -0.004691179 0.005561651 0.011783898 -0.001863305 -0.005965684 -0.002115697 0.011384395 0.005422183 0.064774957 0.016632664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -266.336610369236 -266.336627136535 -0.000016767299 -266.336627108859 0.000000027675 -266.336627285593 -0.000000176734 -266.336627289048 -0.000000003455 -266.336627298936 -0.000000009888 -266.336627299024 -0.000000000088 -266.336627299033 -0.000000000010 -266.336627299034 0.000000000000 -266.336627299 9 2.649040467980e+02 -1.037461975511e+03 2.971689295771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5218177. IVT= 37274 IEndB= 37274 NGot= 2818572288 MDV= 2814252814 LenX= 2814252814 LenY= 2814246597 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= 2926 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 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 -14.011016 -13.981520 -9.948350 -9.947329 -9.935847 -9.914104 -0.834231 -0.809064 -0.735154 -0.640773 -0.551904 -0.468498 -0.459781 -0.437408 -0.407845 -0.373044 -0.361741 -0.329724 -0.312425 -0.297213 -0.286122 -0.285605 -0.184081 -0.010127 -0.006460 0.048675 0.073575 0.101582 0.106267 0.115225 0.130948 0.149959 0.171613 0.186853 0.196524 0.205486 0.225434 0.233401 0.263633 0.278433 0.291697 0.294297 0.348163 0.353391 0.366658 0.404919 0.409477 0.431434 0.466586 0.492997 0.503536 0.577811 0.626922 0.630371 0.677393 0.751165 0.838952 0.858583 0.928340 0.950406 0.958469 0.975361 1.021672 1.041078 1.097320 1.137997 1.186984 1.280243 1.310502 1.430604 22.423563 22.541187 22.613528 22.637942 31.455814 31.485473 22.047984 22.050094 15.957649 15.949715 15.960420 15.957945 2.203257 1.764295 1.498734 1.560476 1.363718 1.364532 1.094483 1.029557 1.227739 1.182967 1.399316 1.267789 1.131129 1.919336 1.495805 1.403853 1.621229 1.784333 1.717360 1.188338 1.253310 1.078853 1.123593 1.131418 1.231486 1.351645 1.371105 1.164808 1.303748 1.665755 1.636712 1.398661 1.553282 1.185365 1.153519 1.379784 1.352357 1.610064 1.698499 2.421694 1.724773 1.530185 1.660237 1.849132 2.185348 2.055242 1.969224 1.934925 2.348382 2.398903 3.836378 3.178981 3.259497 3.107545 3.179767 2.649528 2.506676 2.968496 2.553013 2.739024 2.804415 3.177692 3.739260 2.970242 57.416799 57.410102 57.394879 57.372394 80.073583 80.061377 2.649040467980D+02 PT375.400S 2017-08-27T11:02:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C H H H H H H H H -0.518381 0.006620 -0.361530 -0.409958 -0.427528 -0.166595 0.247706 0.212239 0.186334 0.217438 0.250181 0.244518 0.266474 0.252481 0.00000 -9.91410 -0.83423 -0.80906 -0.73515 -0.64077 -0.55190 -0.46850 -0.45978 -0.43741 -0.40784 -0.37304 -0.36174 -0.32972 -0.31243 -0.29721 -0.28612 -0.28561 -0.18408 -0.01013 -0.00646 0.04867 0.07357 0.10158 0.10627 0.11522 0.13095 0.14996 0.17161 0.18685 0.19652 0.20549 0.22543 0.23340 0.26363 0.27843 0.29170 0.29430 0.34816 0.35339 0.36666 0.40492 0.40948 0.43143 0.46659 0.49300 0.50354 0.57781 0.62692 0.63037 0.67739 0.75117 0.83895 0.85858 0.92834 0.95041 0.95847 0.97536 1.02167 1.04108 1.09732 1.13800 1.18698 1.28024 1.31050 1.43060 22.42356 22.54119 22.61353 22.63794 31.45581 31.48547 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15927 0.83127 0.82893 0.75799 0.93569 1.03154 1.11887 0.19167 0.32124 0.39885 1.16044 0.82963 0.95311 0.74771 1.01352 0.87176 0.82502 0.17649 0.21771 0.22599 1.17432 0.81424 0.73001 0.60391 0.83386 0.87575 0.94062 0.03102 0.11876 0.22355 1.17435 0.81434 0.73103 0.61456 0.82095 0.85894 0.93733 0.06356 0.11984 0.23064 1.17424 0.81427 0.72713 0.64010 0.83398 0.90480 0.95185 0.05560 0.13408 0.18280 1.17468 0.81380 0.78955 0.32755 0.91251 0.81049 0.77329 0.13140 0.19051 0.22269 0.51038 0.24629 0.51230 0.27799 0.51389 0.30758 0.51578 0.27669 0.50461 0.25067 0.50442 0.25388 0.50203 0.21604 0.50176 0.23205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C H H H H H H H H -0.575315 -0.021380 -0.346044 -0.365552 -0.418864 -0.146475 0.243322 0.209707 0.178527 0.207532 0.244728 0.241697 0.281926 0.266191 0.00000 1.77263682e+00 -8.87658647e-01 3.89071502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5056 -2.2562 0.9889 5.1351 -45.9822 -36.8576 -35.7891 2.0043 2.4743 2.2329 -6.4392 2.6854 3.7539 2.0043 2.4743 2.2329 64.8603 1.2819 -1.8347 -4.9449 -12.7449 7.0133 -4.4753 0.5851 1.2573 6.2751 -1046.9905 -119.6357 -58.1429 23.6104 2.1921 -0.4285 2.4827 -10.0127 0.8597 -201.4283 -180.8300 -25.0751 19.3608 2.2526 1.3896 0 -266.3366273 3.239E-9 3.453E-5 -4.7874229,1.9965021,2.7909208,1.4901129,1.8395621,1.6601063 C01 [X(C4H8N2)] 1.7726368 -0.8876586 0.3890715 @ 0.000084456 0.000063632 0.000016415 -0.000062776 0.000051250 0.000001341 0.000001107 0.000054823 -0.000003973 -0.000060897 -0.000113761 0.000023237 -0.000015908 0.000037161 0.000000654 0.000056263 -0.000042688 0.000001636 0.000011372 -0.000019297 0.000003891 -0.000006519 -0.000015659 -0.000000678 0.000021958 0.000023703 -0.000016769 0.000012933 0.000007140 -0.000004615 -0.000000202 0.000006171 -0.000008485 0.000005523 -0.000000264 0.000006231 -0.000025515 -0.000024022 -0.000009543 -0.000021796 -0.000028189 -0.000009342 76.0562 AuxInfo=1/0/N:3,5,4,6,1,2/CRV:4.2,6.1/rA:14NN1CCCC2HHHHHHHH/rB:;;s1s3;s3;s2s5;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000122953 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:3,5,4,6,1,2/CRV:4.2,6.1/rA:14NN1CCCC2HHHHHHHH/rB:;;s1s3;s3;s2s5;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6838.inp" -scrdir="/scratch/" chk=000122953-Freq.chk nprocshared=8 mem=21GB #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 000122953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000055 0.002872 0.000954 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.749699e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 209.0523813785 76 176 76 23 23 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 76.0562 AuxInfo=1/0/N:3,5,4,6,1,2/CRV:4.2,6.1/rA:14NN1CCCC2HHHHHHHH/rB:;;s1s3;s3;s2s5;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; 0.000000 6.020141 0.000000 2.474304 3.564347 0.000000 1.471562 5.006858 1.543785 0.000000 3.855268 2.666106 1.554009 2.559620 0.000000 4.995671 1.193572 2.522472 3.878571 1.472579 0.000000 2.701729 3.660344 1.103977 2.169371 2.198274 2.799287 0.000000 2.716005 3.606308 1.107526 2.182625 2.184856 2.755764 1.778114 0.000000 2.183977 5.266735 2.177766 1.119636 2.738324 4.114945 3.087308 2.557718 0.000000 2.096612 5.329511 2.173409 1.107443 2.808573 4.180323 2.491575 3.090897 1.785777 0.000000 4.168402 3.197935 2.195009 2.810286 1.107679 2.104986 2.545717 3.103091 3.076243 2.604670 0.000000 4.147787 3.197325 2.196206 2.786033 1.108049 2.104887 3.112272 2.552421 2.496665 3.144594 1.778206 0.000000 1.022834 6.949780 3.388608 2.120684 4.652320 5.886688 3.573022 3.719975 2.644427 2.371434 4.807474 4.879943 0.000000 1.024014 6.147495 2.775350 2.114430 4.209886 5.205969 3.099649 2.589179 2.545215 2.991820 4.742957 4.401773 1.701788 0.000000 C4H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:3,5,4,6,1,2/CRV:4.2,6.1/rA:14NN1CCCC2HHHHHHHH/rB:;;s1s3;s3;s2s5;s3;s3;s4;s4;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; 15.8437353 1.2962017 1.2303329 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= 1378 NPrTT= 6936 LenC2= 1335 LenP2D= 5112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.53D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -266.205671226818 -266.250893043507 -0.045221816688 -266.283392217351 -0.032499173844 -266.021151489244 0.262240728107 -266.311042658714 -0.289891169470 -266.335220907009 -0.024178248295 -266.336505504311 -0.001284597301 -266.336543964735 -0.000038460424 -266.336549563941 -0.000005599206 -266.336619915265 -0.000070351324 -266.336619933486 -0.000000018221 -266.336619936339 -0.000000002853 -266.336619938482 -0.000000002142 -266.336619939291 -0.000000000809 -266.336619939333 -0.000000000042 -266.336619939334 -0.000000000001 -266.336619939 16 2.649040966924e+02 -1.037462078681e+03 2.971689806706e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5218001. IVT= 37098 IEndB= 37098 NGot= 2818572288 MDV= 2814252990 LenX= 2814252990 LenY= 2814246773 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= 2926 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= 2818572068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5197156. 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= 2926 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= 2.71D-15 2.22D-09 XBig12= 8.36D+01 4.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.71D-15 2.22D-09 XBig12= 8.96D+01 3.18D+00. 42 vectors produced by pass 2 Test12= 2.71D-15 2.22D-09 XBig12= 2.84D-01 1.36D-01. 42 vectors produced by pass 3 Test12= 2.71D-15 2.22D-09 XBig12= 6.83D-05 1.24D-03. 18 vectors produced by pass 4 Test12= 2.71D-15 2.22D-09 XBig12= 1.25D-08 4.02D-05. 1 vectors produced by pass 5 Test12= 2.71D-15 2.22D-09 XBig12= 4.51D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 187 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.279 -4.944 47.165 0.936 -0.825 39.984 115.395 -19.246 78.379 1.792 -1.483 63.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT125S 2017-08-27T11:02:28.000+02:00 -14.01101 -13.98152 -9.94835 -9.94733 -9.93585 -9.91410 -0.83423 -0.80906 -0.73515 -0.64077 -0.55190 -0.46850 -0.45978 -0.43741 -0.40784 -0.37304 -0.36174 -0.32972 -0.31243 -0.29721 -0.28612 -0.28560 -0.18408 -0.01013 -0.00646 0.04868 0.07358 0.10158 0.10627 0.11523 0.13095 0.14996 0.17161 0.18685 0.19653 0.20549 0.22544 0.23340 0.26363 0.27844 0.29170 0.29430 0.34816 0.35339 0.36667 0.40492 0.40948 0.43144 0.46659 0.49300 0.50354 0.57781 0.62692 0.63037 0.67740 0.75117 0.83896 0.85858 0.92834 0.95041 0.95847 0.97536 1.02167 1.04108 1.09732 1.13800 1.18699 1.28024 1.31050 1.43060 22.42356 22.54119 22.61353 22.63795 31.45582 31.48547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C H H H H H H H H -0.575317 -0.021382 -0.346046 -0.365520 -0.418857 -0.146472 0.243322 0.209700 0.178520 0.207522 0.244727 0.241693 0.281925 0.266186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.027206 -0.021382 0.106976 0.020522 0.067563 -0.146472 0.00000 -1.76998214e+00 8.89895656e-01 3.96013039e-01 7.32787004e+01 -4.94444151e+00 4.71645540e+01 9.36047815e-01 -8.25260196e-01 3.99837538e+01 -11.7909 -3.2121 0.0006 0.0011 0.0011 24.4048 78.7089 116.7741 124.6970 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 78.6426 116.7242 124.6738 222.0819 282.1042 371.5656 400.8393 528.5991 573.0800 750.2856 844.6315 924.7596 963.3693 1036.5945 1068.5226 1112.4381 1131.1398 1220.8278 1264.5264 1284.5198 1292.8258 1336.6950 1388.4709 1451.3040 1471.4155 1489.6465 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