Gaussian 09 GINC-KIMIK2034 CBGUSER 000089023 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.04429999999999 0 1 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:2.2,3.3,4.1,6.1/rA:11OO1NN1C3CC2HHHH/rB:;;;s1s2s3;s1;s3s4;s6;s6;s6;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5423.inp" -scrdir="/scratch/" chk=000089023.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089023 1 2 3 4 5 6 7 8 9 10 11 16 16 14 14 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 4 6 6 6 5 6 5 5 7 11 7 8 9 10 1.3658 1.4319 1.2271 1.3812 1.3515 1.0165 1.16 1.0941 1.0942 1.0933 estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 1 1 2 1 1 1 8 8 9 1 3 3 3 5 5 5 6 6 6 6 6 6 6 7 11 11 2 3 3 8 9 10 9 10 10 115.7802 129.3565 116.5051 114.1384 124.8617 109.9564 125.182 110.2411 110.2327 108.1009 110.7481 108.7231 108.7265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A14 A15 3 3 7 7 4 4 2 2 -1 -2 180.0917 estimate D2E/DX2|estimate D2E/DX2 180.0194 D1 D2 D3 D4 D5 D6 D7 D8 D9 6 6 5 5 5 7 7 11 11 1 1 1 1 1 3 3 3 3 5 5 6 6 6 5 5 5 5 2 3 8 9 10 1 2 1 2 0.0041 -179.9522 61.2836 -61.2855 179.9994 179.9987 0.0424 -0.0169 -179.9731 estimate D2E/DX2|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 44 100 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1229 LenP2D= 4728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 4.63D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01270 0.01940 0.01940 0.02143 0.04846 0.06618 0.07941 0.10085 0.10156 0.10776 0.15093 0.16059 0.16206 0.19416 0.22627 0.25045 0.26137 0.31929 0.34338 0.34479 0.35120 0.45349 0.47406 0.51146 0.54848 0.94030 1.22938 RFO step: Lambda=-2.37413041D-06. 1 2 3 0.00278722 0.00000639 0.00000000 0.00000514 0.00000178 0.00000178 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.63427 2.80363 2.34977 2.67191 2.56010 1.93366 2.26068 2.08301 2.08301 2.07503 2.00378 2.14545 2.04314 2.09459 2.21354 1.86509 2.20454 1.92123 1.92132 1.82652 1.91242 1.94051 1.94049 3.15507 3.14171 0.00192 3.13909 1.05499 -1.05498 3.14159 -3.13903 -0.00183 0.00212 3.13932 -0.00013 -0.00047 0.00057 -0.00012 0.00008 0.00015 0.00061 0.00009 0.00009 0.00015 0.00012 0.00018 -0.00003 -0.00015 -0.00005 -0.00001 0.00007 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00028 -0.00002 -0.00013 0.00017 0.00000 0.00000 0.00000 -0.00017 0.00012 -0.00015 0.00015 0.00006 -0.00189 0.00055 -0.00003 0.00008 0.00010 0.00074 0.00032 0.00032 0.00013 0.00066 -0.00045 -0.00018 0.00063 -0.00037 0.00006 0.00030 0.00059 0.00051 0.00049 -0.00113 -0.00019 -0.00017 0.00296 -0.00011 -0.00179 0.00232 -0.00033 0.00036 0.00002 -0.00238 0.00170 -0.00197 0.00211 -0.00050 -0.00065 0.00019 -0.00056 0.00007 0.00027 -0.00025 0.00005 0.00005 0.00030 0.00050 0.00167 0.00009 -0.00176 -0.00003 0.00003 0.00000 -0.00013 -0.00014 0.00008 0.00063 -0.00024 -0.00024 0.00065 0.00000 -0.00009 0.00013 0.00031 -0.00031 0.00000 -0.00012 0.00009 -0.00010 0.00011 -0.00044 -0.00254 0.00075 -0.00059 0.00015 0.00037 0.00048 0.00037 0.00037 0.00044 0.00117 0.00122 -0.00009 -0.00113 -0.00040 0.00009 0.00031 0.00046 0.00037 0.00057 -0.00049 -0.00043 -0.00041 0.00361 -0.00011 -0.00187 0.00245 -0.00003 0.00005 0.00002 -0.00251 0.00179 -0.00207 0.00223 2.63384 2.80110 2.35052 2.67132 2.56024 1.93403 2.26116 2.08337 2.08337 2.07547 2.00495 2.14667 2.04305 2.09346 2.21314 1.86519 2.20486 1.92169 1.92169 1.82709 1.91193 1.94008 1.94008 3.15868 3.14160 0.00005 3.14154 1.05497 -1.05493 -3.14158 -3.14153 -0.00004 0.00005 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000610 0.000195 0.008610 0.002787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.895271e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 4 6 6 6 5 6 5 5 7 11 7 8 9 10 1.394 1.4836 1.2434 1.4139 1.3547 1.0232 1.1963 1.1023 1.1023 1.0981 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 5 5 7 1 1 2 1 1 1 8 8 9 1 3 3 3 5 5 5 6 6 6 6 6 6 6 7 11 11 2 3 3 8 9 10 9 10 10 114.8084 122.9255 117.0634 120.0111 126.8264 106.862 126.311 110.0784 110.0833 104.652 109.5737 111.1831 111.182 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A14 3 7 4 2 -1 180.7723 -DE/DX|=|0.0003 D1 D2 D3 D4 D5 D6 D7 D8 6 6 5 5 5 7 7 11 1 1 1 1 1 3 3 3 5 5 6 6 6 5 5 5 2 3 8 9 10 1 2 1 0.1099 179.8564 60.4467 -60.446 -180.0003 -179.8531 -0.1049 0.1215 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:2.2,3.3,4.1,6.1/rA:11OO1NN1C3CC2HHHH/rB:;;;s1s2s3;s1;s3s4;s6;s6;s6;s3;/rC:;;;;;;;;;;; 0.000000 2.299412 0.000000 2.249705 2.316620 0.000000 4.716094 3.799869 2.511463 0.000000 1.365846 1.227089 1.381248 3.552307 0.000000 1.431881 2.704793 3.570403 5.918914 2.370019 0.000000 3.568939 2.945589 1.351465 1.159998 2.470188 4.813442 0.000000 2.081189 2.706129 3.929619 6.109867 2.671055 1.094099 5.064452 0.000000 2.081157 2.706024 3.930029 6.110391 2.670986 1.094193 5.064882 1.800700 0.000000 2.053839 3.775930 4.303213 6.759511 3.277904 1.093271 5.618735 1.777698 1.777811 0.000000 2.331289 3.181108 1.016526 3.070074 2.048020 3.761598 1.995844 4.248888 4.249411 4.264603 0.000000 10.2774585 1.3996194 1.2417516 -9.99102 -9.96875 -1.06640 -0.97710 -0.92763 -0.86007 -0.71201 -0.62306 -0.56845 -0.52073 -0.47089 -0.43465 -0.41393 -0.40364 -0.35778 -0.33571 -0.32781 -0.31704 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0.00001 0.00830 -0.23929 0.00111 0.34398 -0.02120 0.08616 0.08926 0.00030 0.05908 -1.12833 0.81437 0.00233 0.37896 0.03412 0.17588 0.00763 0.01414 0.01962 0.00478 -0.00186 0.00736 -0.00119 -0.00050 -0.00034 0.00061 0.00015 0.00064 0.00114 0.00247 -0.00265 0.00219 -0.00793 -0.00078 0.00040 -0.01408 -0.00933 0.02315 0.00002 -0.10704 0.00006 -0.09831 0.00015 0.15481 -0.04432 0.01665 0.00002 0.00006 -0.01285 0.00010 -0.02757 -0.12924 -0.00027 -0.00185 -0.50523 -0.14754 -1.65784 1.25765 -0.01367 0.00017 -0.03026 0.00064 0.71987 0.46020 -0.58747 0.17059 -1.33407 0.00801 -0.43384 -1.14794 0.16905 0.00111 -0.34114 -0.61822 0.10457 0.00001 0.20093 0.14564 -0.00017 0.71253 -0.47253 0.00065 -1.41448 0.57876 -0.05869 -0.31054 -0.00058 -0.16696 2.22120 -1.28557 -0.12257 -0.55037 0.32121 0.22807 -0.04552 -0.07791 -0.09822 -0.03625 -0.00483 0.04603 0.02295 0.00005 -0.00003 0.00024 0.00003 0.00001 -0.00014 0.00005 0.02169 0.01123 0.10128 -0.04979 -0.01849 0.01576 -0.25904 -0.05828 0.00002 0.04156 -0.00003 -0.03197 -0.00002 0.00592 0.08546 -0.02464 0.00002 -0.00015 0.05499 -0.00004 -0.14086 -0.08234 -0.00016 0.11562 -0.02681 -0.05449 0.02157 0.02396 -0.00029 0.00004 0.05345 -0.00007 -0.04336 -0.00459 0.08874 -0.01927 0.10604 -0.00066 -0.08760 -0.02661 -0.00288 0.00061 -0.10777 -0.11072 -0.23265 0.00001 -0.05173 0.09973 0.00024 0.13759 0.35708 -0.00234 -0.06102 0.35277 0.87794 -0.56876 -0.00067 -0.46360 -0.23581 0.01354 -0.33308 -0.65556 0.19320 -0.06231 0.00230 0.00562 -0.00317 -0.01298 0.00330 -0.00119 0.00706 -0.00012 0.00066 -0.00015 0.00007 -0.00020 0.00002 0.00066 0.00489 -0.03024 0.00489 0.00866 0.00792 0.01196 -0.11788 -0.02539 0.00003 0.02754 -0.00001 -0.02685 -0.00003 -0.02671 0.07747 -0.00957 0.00003 -0.00027 0.08361 -0.00016 -0.63403 -0.82769 -0.00220 1.27606 -0.32610 -1.05312 0.10373 -0.31477 0.00374 0.00020 -0.05508 -0.00090 -0.29065 0.75634 0.55146 -0.73666 0.59111 -0.00375 -0.22768 -0.12769 -0.27580 0.00076 -0.10885 0.04050 -0.67646 0.00004 0.52347 -1.36273 -0.00485 -0.01792 -1.50790 0.00957 -0.71321 -2.03465 -0.40760 0.44028 -0.00024 -0.13671 -0.02529 -0.26026 0.34194 0.67772 -0.37776 -0.07819 0.00667 -0.01574 -0.02360 0.00276 -0.01217 -0.01273 -0.03030 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13225 0.85947 0.94415 0.85713 0.97994 1.19942 1.28908 0.13714 0.39201 0.47621 1.13250 0.85919 0.97734 0.83717 1.30154 1.04625 1.04806 0.42845 0.20284 0.37851 1.15898 0.83136 0.82567 0.64760 0.94457 1.01107 1.22371 0.08003 0.17293 0.46671 1.16041 0.82961 0.95201 0.73603 1.04150 0.80012 0.88646 0.16099 0.18891 0.23160 1.17442 0.81446 0.80213 0.09182 0.83623 0.86710 0.80433 0.07507 0.08550 0.14854 1.17429 0.81437 0.75206 0.65900 0.73433 0.93562 0.99374 0.07794 0.16480 0.19909 1.17436 0.81437 0.76855 0.18156 0.91034 0.85955 0.83576 0.14880 0.19604 0.17947 0.51338 0.23803 0.51335 0.23809 0.51493 0.24261 0.48453 0.15254 -4.4394 -3.2647 -0.0004 5.5106 -43.2314 -41.4660 -39.2575 -2.9060 0.0043 0.0008 -1.9131 -0.1477 2.0608 -2.9060 0.0043 0.0008 -66.7953 -11.3608 0.0038 10.6361 -4.0339 -0.0019 2.5465 1.8551 -0.0001 -0.0008 -1018.0098 -137.5457 -41.2916 -6.4822 0.0318 -0.4925 -0.0003 -0.0036 -0.0025 -181.4550 -163.8540 -30.6340 0.0077 -0.0020 -2.3075 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:2.2,3.3,4.1,6.1/rA:11OO1NN1C3CC2HHHH/rB:;;;s1s2s3;s1;s3s4;s6;s6;s6;s3;/rC:;;;;;;;;;;; 0.000000 2.359516 0.000000 2.255179 2.372240 0.000000 4.730165 3.725964 2.550988 0.000000 1.393998 1.243445 1.413915 3.530711 0.000000 1.483620 2.784079 3.630100 5.954449 2.424850 0.000000 3.554298 2.889776 1.354745 1.196301 2.432451 4.832730 0.000000 2.130494 2.770970 3.991423 6.126624 2.714438 1.102280 5.073535 0.000000 2.130556 2.769781 3.989971 6.123602 2.714508 1.102280 5.071041 1.801154 0.000000 2.056943 3.845904 4.310859 6.772844 3.305026 1.098059 5.606265 1.815348 1.815335 0.000000 2.322642 3.240787 1.023249 3.183885 2.088709 3.805369 2.066175 4.298303 4.297024 4.244841 0.000000 9.6324775 1.3967614 1.2295782 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1228 LenP2D= 4716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.53D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -375.981503312870 -375.754484903402 0.227018409468 -376.012418540224 -0.257933636821 -376.169512936705 -0.157094396481 -376.169333223652 0.000179713053 -376.180924610998 -0.011591387346 -376.181177053037 -0.000252442040 -376.181210681741 -0.000033628704 -376.181217528615 -0.000006846874 -376.181218161392 -0.000000632777 -376.181212319680 0.000005841712 -376.181212350351 -0.000000030671 -376.181212346073 0.000000004278 -376.181212351314 -0.000000005241 -376.181212351852 -0.000000000538 -376.181212351879 -0.000000000027 -376.181212351880 0.000000000000 -376.181212351880 0.000000000000 -376.181212352 18 3.749611631209e+02 -1.434831695035e+03 4.067780139099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74660332e+00 -1.28444343e+00 -1.53396185e-04 1 2 3 4 5 6 7 8 9 10 11 8 8 7 7 6 6 6 1 1 1 1 0.009662820 -0.032206355 0.000019430 -0.000077735 0.033743996 0.000032812 0.015610305 -0.030618246 0.000034834 0.076784411 0.022641090 -0.000009624 0.002744513 0.009308138 -0.000085159 -0.020292921 0.007711275 0.000056392 -0.077895379 -0.009086514 0.000003230 -0.000819281 0.006548026 -0.002915210 -0.000833423 0.006515298 0.002856582 0.000796775 -0.006909017 0.000007177 -0.005680084 -0.007647692 -0.000000463 0.077895379 0.022574512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -376.189442936336 -376.189495891908 -0.000052955572 -376.189493542822 0.000002349086 -376.189496679100 -0.000003136279 -376.189496750823 -0.000000071723 -376.189496790947 -0.000000040124 -376.189496794170 -0.000000003223 -376.189496795048 -0.000000000878 -376.189496795073 -0.000000000025 -376.189496795072 0.000000000001 -376.189496795 10 3.745203628243e+02 -1.427162117680e+03 4.032877997837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 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 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 -18.837712 -18.786269 -14.098329 -14.031088 -10.087313 -9.992711 -9.973918 -1.048378 -0.968117 -0.919247 -0.842128 -0.699605 -0.611832 -0.572374 -0.510992 -0.459480 -0.429094 -0.408291 -0.406694 -0.351828 -0.342388 -0.319006 -0.317931 -0.284180 -0.265811 -0.257321 -0.059598 -0.040706 0.001949 0.028837 0.044698 0.078457 0.094815 0.135440 0.154154 0.155146 0.196625 0.202260 0.242975 0.248095 0.252404 0.272573 0.289686 0.327505 0.333804 0.347154 0.388619 0.456190 0.504121 0.506177 0.529072 0.577628 0.581243 0.664545 0.687884 0.700862 0.749262 0.781965 0.783325 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0.00908 -0.01425 -0.00507 0.00484 0.09417 -0.09847 -0.00235 0.00219 -0.00004 -0.14963 0.00123 -0.19970 -0.00056 0.14759 -0.00383 0.00474 0.00005 0.02414 -0.00005 0.00017 0.01566 -0.00598 0.00010 -0.01252 -0.01106 -0.05001 -0.09143 -0.00627 0.14472 0.02026 -0.00013 0.08073 0.00066 0.04155 -0.04869 0.03293 -0.08758 -0.00060 -0.07275 0.02678 -0.00420 -0.08407 0.00516 0.00141 -0.04687 -0.00005 -0.08996 -0.09384 -0.00048 0.03184 -0.26829 0.04658 0.29957 0.09783 0.18713 -0.02620 -0.00168 -0.27333 -1.16145 0.71145 0.02036 0.34307 0.02955 0.16950 0.00702 0.01405 0.01827 0.00483 -0.00178 0.00709 -0.00164 -0.00049 -0.00035 0.00057 0.00016 0.00036 0.00104 0.00243 -0.00105 0.00359 -0.00857 -0.00077 0.00604 -0.01839 -0.00456 0.00975 0.00002 -0.09517 0.00081 -0.12830 -0.00057 0.13983 0.01342 0.01133 0.00001 -0.01318 -0.00011 -0.00048 0.02416 -0.13924 0.00058 -0.04197 -0.48339 -0.28564 -1.06949 -0.07745 1.78685 -0.16438 0.00010 0.64754 0.00248 0.25978 -0.14456 0.72417 -1.38815 -0.00400 -0.05242 0.82962 -0.02783 -0.58531 0.03619 -0.32587 0.15028 -0.00028 0.25047 -0.12464 -0.00068 0.65917 -0.23248 0.03763 -1.20373 -0.73525 -0.51760 0.22011 0.00153 0.35661 2.22213 -1.07853 -0.13831 -0.47703 0.32773 0.19161 -0.03577 -0.07685 -0.09412 -0.03414 -0.00439 0.04365 0.02371 0.00005 -0.00004 0.00023 -0.00001 -0.00003 -0.00018 0.00004 0.02307 0.00302 0.09985 -0.04643 0.01121 -0.00985 -0.26371 -0.03272 -0.00003 0.04861 0.00006 -0.02457 0.00003 -0.02022 -0.03828 0.07364 -0.00015 0.05213 -0.00007 0.00040 0.14033 -0.07043 0.00024 0.12299 -0.00623 -0.07007 0.02436 -0.00055 0.01292 0.04438 -0.00015 -0.03855 0.00028 0.00049 0.05102 -0.09097 0.06690 -0.00031 -0.12642 0.04005 -0.02233 -0.16487 0.00906 -0.07994 -0.20786 -0.00063 -0.07036 -0.09091 -0.00142 0.12511 0.39141 -0.07267 -0.07114 -0.39980 0.48965 0.86598 -0.00568 -0.54154 -0.15335 -0.14056 -0.26828 -0.63024 0.17981 -0.07218 0.00469 0.00744 -0.00379 -0.01089 0.00573 -0.00087 0.00730 -0.00014 0.00053 -0.00030 0.00003 -0.00045 -0.00043 0.00063 0.00374 -0.02892 0.00243 0.01454 -0.01105 -0.00283 -0.11680 -0.01382 -0.00014 0.04056 0.00002 -0.02216 0.00013 -0.04388 -0.02888 0.06563 -0.00029 0.07337 -0.00007 0.00169 0.62653 -0.62348 0.00395 1.20753 0.02375 -1.28835 0.05107 0.01239 -0.28817 -0.21931 -0.00040 -0.05703 0.01153 0.75734 0.65424 -0.65898 0.29709 -0.00099 -0.38247 0.10892 -0.24393 -0.20123 0.01192 0.18380 -0.67726 -0.00044 0.42375 1.31578 0.02506 0.17568 -1.49007 0.27971 -0.94895 2.08301 -0.40817 -0.37078 -0.00183 -0.11889 0.05634 -0.35832 0.40493 0.64769 -0.27699 -0.06034 0.02148 -0.00582 -0.02829 0.00796 -0.01112 -0.00781 -0.02044 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13238 0.85935 0.95049 0.88289 0.96700 1.17093 1.28453 0.16620 0.39741 0.48427 1.13255 0.85913 0.98134 0.84459 1.29275 1.03316 1.04942 0.42942 0.20677 0.38212 1.15904 0.83133 0.82595 0.66801 0.93682 1.00039 1.21668 0.08965 0.18261 0.46997 1.16050 0.82956 0.95852 0.75826 1.00204 0.80081 0.88700 0.16983 0.19906 0.24800 1.17453 0.81442 0.80427 0.11778 0.82105 0.85662 0.78669 0.06890 0.07214 0.15471 1.17438 0.81434 0.75320 0.67513 0.71050 0.92985 0.98638 0.08026 0.16443 0.20061 1.17442 0.81437 0.77333 0.20464 0.89797 0.84878 0.82017 0.13476 0.19694 0.18693 0.50954 0.23998 0.50953 0.23997 0.51238 0.24646 0.47793 0.15096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C H H H H -0.295459 -0.211239 -0.380459 -0.013577 0.328882 -0.489084 -0.052310 0.250477 0.250501 0.241156 0.371112 0.00000 -1.85229235e+00 -1.30025632e+00 -1.20790010e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7081 -3.3049 -0.0031 5.7522 -42.8296 -41.1925 -39.6158 -3.6406 -0.0167 -0.0002 -1.6170 0.0201 1.5968 -3.6406 -0.0167 -0.0002 -68.3516 -12.8190 0.0404 9.0655 -5.0201 -0.0241 2.0279 1.8277 0.0257 -0.0024 -1013.5592 -142.4123 -41.9637 -16.8197 -0.4138 -5.8678 0.0176 -0.2323 0.0020 -183.0402 -165.6031 -32.0822 -0.0410 -0.0929 -4.2029 0 -376.1894968 6.566E-9 2.877E-4 -1.2021764,0.0149633,1.1872131,-2.7066669,-0.0124501,-0.0001582 C01 [X(C3H4N2O2)] -1.8522924 -1.3002563 -0.0012079 @ -0.000326832 0.000383405 -0.000146102 -0.000056699 0.000565139 -0.000215119 -0.000184948 0.000253481 -0.000129585 0.000613729 0.000101308 0.000011515 0.000060407 -0.000794239 0.000558468 0.000466723 -0.000247275 -0.000032823 -0.000533226 -0.000085220 -0.000043541 -0.000004027 0.000048261 -0.000077685 0.000020744 0.000046660 0.000083927 -0.000092198 -0.000113869 -0.000004314 0.000036329 -0.000157650 -0.000004743 96.04429999999999 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:2.2,3.3,4.1,6.1/rA:11OO1NN1C3CC2HHHH/rB:;;;s1s2s3;s1;s3s4;s6;s6;s6;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000089023 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 96.04429999999999 0 1 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:2.2,3.3,4.1,6.1/rA:11OO1NN1C3CC2HHHH/rB:;;;s1s2s3;s1;s3s4;s6;s6;s6;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5795.inp" -scrdir="/scratch/" chk=000089023-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 000089023 1 2 3 4 5 6 7 8 9 10 11 16 16 14 14 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 (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| 0.000796 0.000288 0.008912 0.002949 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.925820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 273.1644557224 78 184 78 26 26 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:2.2,3.3,4.1,6.1/rA:11OO1NN1C3CC2HHHH/rB:;;;s1s2s3;s1;s3s4;s6;s6;s6;s3;/rC:;;;;;;;;;;; 0.000000 2.359516 0.000000 2.255179 2.372240 0.000000 4.730165 3.725964 2.550988 0.000000 1.393999 1.243445 1.413915 3.530710 0.000000 1.483619 2.784079 3.630100 5.954449 2.424850 0.000000 3.554299 2.889776 1.354745 1.196301 2.432451 4.832729 0.000000 2.130494 2.770970 3.991423 6.126625 2.714438 1.102280 5.073536 0.000000 2.130556 2.769782 3.989972 6.123602 2.714508 1.102280 5.071041 1.801154 0.000000 2.056943 3.845904 4.310860 6.772845 3.305027 1.098059 5.606265 1.815347 1.815336 0.000000 2.322643 3.240788 1.023250 3.183885 2.088709 3.805369 2.066175 4.298303 4.297025 4.244841 0.000000 C3H4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:2.2,3.3,4.1,6.1/rA:11OO1NN1C3CC2HHHH/rB:;;;s1s2s3;s1;s3s4;s6;s6;s6;s3;/rC:;;;;;;;;;;; 9.6324765 1.3967614 1.2295782 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= 1275 NPrTT= 6714 LenC2= 1228 LenP2D= 4716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.53D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -375.990807081975 -375.707479372192 0.283327709783 -375.981717132449 -0.274237760257 -376.176411411074 -0.194694278626 -376.173363149850 0.003048261224 -376.181728725939 -0.008365576089 -376.189482041375 -0.007753315436 -376.189513486552 -0.000031445177 -376.189517212028 -0.000003725475 -376.189518148670 -0.000000936642 -376.189496362673 0.000021785997 -376.189496381292 -0.000000018618 -376.189496370744 0.000000010547 -376.189496387262 -0.000000016517 -376.189496388698 -0.000000001437 -376.189496388774 -0.000000000076 -376.189496388786 -0.000000000013 -376.189496388792 -0.000000000005 -376.189496389 18 3.745203628801e+02 -1.427162120384e+03 4.032878053926e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 939524096 MDV= 934738388 LenX= 934738388 LenY= 934731863 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5653429. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.76D-15 2.78D-09 XBig12= 1.22D+02 7.42D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.76D-15 2.78D-09 XBig12= 1.26D+02 3.29D+00. 33 vectors produced by pass 2 Test12= 3.76D-15 2.78D-09 XBig12= 7.10D-01 1.43D-01. 33 vectors produced by pass 3 Test12= 3.76D-15 2.78D-09 XBig12= 2.87D-04 3.44D-03. 25 vectors produced by pass 4 Test12= 3.76D-15 2.78D-09 XBig12= 4.71D-08 4.24D-05. 6 vectors produced by pass 5 Test12= 3.76D-15 2.78D-09 XBig12= 9.82D-12 6.93D-07. 1 vectors produced by pass 6 Test12= 3.76D-15 2.78D-09 XBig12= 2.05D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 164 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.428 4.090 43.615 0.011 0.005 27.736 139.013 18.352 91.344 0.049 0.042 38.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT130.400S 2017-06-15T19:19:57.000+02:00 -18.83771 -18.78627 -14.09833 -14.03109 -10.08731 -9.99271 -9.97392 -1.04838 -0.96812 -0.91925 -0.84213 -0.69960 -0.61183 -0.57237 -0.51099 -0.45948 -0.42909 -0.40829 -0.40669 -0.35183 -0.34239 -0.31901 -0.31793 -0.28418 -0.26581 -0.25732 -0.05960 -0.04071 0.00195 0.02884 0.04470 0.07846 0.09482 0.13544 0.15415 0.15515 0.19663 0.20226 0.24298 0.24810 0.25240 0.27257 0.28969 0.32750 0.33381 0.34716 0.38862 0.45619 0.50412 0.50618 0.52907 0.57763 0.58124 0.66455 0.68789 0.70086 0.74926 0.78197 0.78333 0.81647 0.83626 0.86733 0.92005 1.02411 1.02868 1.06500 1.16402 1.28380 1.34396 1.61199 1.64556 22.29657 22.41568 22.48739 31.39303 31.46386 41.46654 41.49035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C H H H H -0.295462 -0.211246 -0.380465 -0.013578 0.328897 -0.489083 -0.052308 0.250476 0.250500 0.241156 0.371113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N N C C C -0.295462 -0.211246 -0.009352 -0.013578 0.328897 0.253049 -0.052308 0.00000 -1.86327141e+00 -1.28447534e+00 -4.58744417e-04 8.04284664e+01 4.08971979e+00 4.36145684e+01 1.11390194e-02 5.44241878e-03 2.77356584e+01 -12.9077 -5.9953 0.0004 0.0011 0.0013 3.5186 68.3860 92.3539 131.9444 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 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 68.3809 92.3448 131.9436 175.9658 262.2570 389.3112 466.9875 482.4301 569.1901 676.8728 702.5820 897.0485 957.2860 1120.2816 1121.4054 1153.0305 1180.4940 1421.7122 1444.5822 1454.0527 1467.6739 1696.1421 2227.2374 3012.0804 3117.2313 3159.4971 3535.3334 1.1073 4.6363 7.2021 4.3442 4.5944 7.1905 8.2415 5.6285 1.3420 6.3535 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