Gaussian 16 GINC-IRENE4322 PENASFRA no2_nmeimidazole_2 AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=(maxstep=5) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 178.87820000000002 0 1 AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2BCHHHC3HNNO1O1O1O1/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;/rC:2.693,1.6214,1.0943;2.7566,2.1918,2.0084;3.2007,.3729,.7546;2.0278,2.0658,.0133;2.8288,.0699,-.5511;4.0009,-.54,1.6075;1.3075,3.3258,-.1119;.9454,3.4184,-1.1342;.459,3.3411,.5719;1.9758,4.1582,.1064;2.1394,1.0904,-.9539;1.6844,1.2104,-1.9265;4.4601,-.1655,3.0173;4.4417,-1.9295,1.1669;3.7287,-2.851,1.5253;5.4521,-2.031,.5019;5.6477,.0664,3.1575;3.6202,-.098,3.896; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_nmeimidazole_2.log nprocshared=128 mem=30GB chk=no2_nmeimidazole_2.chk # opt=(maxstep=5) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=5,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 no2_nmeimidazole_2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 7 7 7 11 13 13 14 14 2 3 4 5 6 7 11 11 13 14 8 9 10 12 17 18 15 16 1.0793 1.39 1.3448 1.391 1.4837 1.4567 1.3781 1.2958 1.5292 1.5229 1.0885 1.0899 1.0895 1.0804 1.2181 1.2174 1.2189 1.2139 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16 131.3137 122.3593 106.3242 109.1114 127.5308 123.3542 126.8357 106.8693 126.2888 105.2184 122.7713 123.4473 113.7814 108.5932 110.0696 109.8983 109.2128 109.1008 109.9378 112.4767 121.2723 126.2509 116.4509 118.1518 125.3818 115.8111 118.4034 125.7855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 14 14 3 3 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 17 18 17 18 15 16 15 16 179.3115 -0.0059 -0.0721 -179.3895 -0.241 -179.3771 179.2109 0.0749 0.039 179.391 -3.8222 176.2082 176.95 -3.0196 175.7087 -64.7829 56.4379 -5.317 114.1914 -124.5878 -0.0547 179.9709 -179.1968 0.8288 0.009 179.9819 -108.0842 70.5624 71.8881 -109.4652 -96.0116 83.9959 84.0163 -95.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00420 0.00561 0.00781 0.01324 0.01505 0.01997 0.02245 0.02363 0.04737 0.04894 0.07420 0.07759 0.07987 0.08435 0.10519 0.15490 0.16038 0.16118 0.16656 0.17182 0.17615 0.20737 0.23906 0.24835 0.25012 0.25245 0.25348 0.25984 0.28581 0.29961 0.32215 0.34382 0.35002 0.35246 0.35820 0.36123 0.36589 0.38351 0.44161 0.46142 0.49712 0.57695 0.64975 0.93139 0.95493 0.96481 0.97743 -5.92903679e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.03958 2.62737 2.54010 2.62915 2.80246 2.75242 2.60518 2.44857 2.89028 2.87804 2.05774 2.06057 2.05670 2.04182 2.30197 2.30058 2.30396 2.29357 2.29186 2.13508 1.85621 1.90348 2.22633 2.15333 2.21739 1.86558 2.19911 1.83708 2.14281 2.15488 1.98550 1.90424 1.92388 1.90561 1.91317 1.90272 1.91402 1.96242 2.11733 2.20342 2.03139 2.06353 2.18799 2.01773 2.07027 2.19518 3.13064 -0.00108 -0.00253 -3.13425 -0.03759 -3.13067 3.09652 0.00344 0.00051 3.13273 -0.07041 3.07041 3.08236 -0.06001 2.59234 -1.58916 0.51444 -0.60664 1.49505 -2.68454 -0.00337 -3.13975 -3.09711 0.04970 0.00173 3.13780 -1.88905 1.22845 1.25325 -1.91244 -1.67300 1.46869 1.46789 -1.67361 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00005 -0.00004 0.00003 0.00001 -0.00005 -0.00000 -0.00002 0.00002 0.00012 -0.00012 0.00000 0.00003 -0.00003 -0.00000 -0.00013 0.00007 -0.00000 0.00019 -0.00007 0.00005 -0.00019 -0.00006 0.00007 -0.00012 0.00011 -0.00018 0.00034 0.00005 -0.00111 -0.00104 -0.00109 -0.00126 -0.00119 -0.00124 0.00011 0.00003 0.00023 0.00015 -0.00011 -0.00002 -0.00007 0.00002 0.00019 0.00028 0.00020 0.00020 -0.00007 -0.00007 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00006 -0.00000 0.00003 0.00002 0.00001 -0.00001 0.00005 0.00000 -0.00003 0.00002 -0.00005 0.00004 -0.00003 -0.00001 0.00003 -0.00000 0.00004 -0.00004 -0.00003 -0.00002 0.00005 -0.00000 0.00004 -0.00002 -0.00003 0.00004 -0.00007 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00004 -0.00004 0.00015 -0.00015 0.00001 0.00023 -0.00023 -0.00000 0.00009 0.00006 0.00008 0.00006 0.00000 -0.00002 0.00000 -0.00002 -0.00012 -0.00010 -0.00003 0.00005 -0.00006 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00006 -0.00003 -0.00008 -0.00005 0.00011 0.00008 0.00004 0.00007 -0.00004 0.00000 0.00031 0.00027 0.00039 0.00034 0.00001 -0.00000 -0.00005 0.00000 -0.00003 -0.00001 0.00006 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00005 0.00005 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00027 -0.00028 0.00001 0.00026 -0.00026 -0.00000 -0.00004 0.00013 0.00008 0.00025 -0.00007 0.00003 -0.00018 -0.00008 -0.00005 -0.00021 0.00009 -0.00012 0.00028 0.00007 -0.00112 -0.00104 -0.00112 -0.00125 -0.00116 -0.00124 0.00005 -0.00001 0.00016 0.00010 0.00000 0.00006 -0.00003 0.00009 0.00016 0.00028 0.00051 0.00047 0.00032 0.00028 2.03959 2.62737 2.54005 2.62915 2.80243 2.75241 2.60524 2.44857 2.89030 2.87805 2.05774 2.06057 2.05671 2.04182 2.30192 2.30063 2.30391 2.29361 2.29183 2.13509 1.85623 1.90348 2.22633 2.15333 2.21736 1.86557 2.19914 1.83708 2.14283 2.15490 1.98546 1.90428 1.92387 1.90557 1.91323 1.90272 1.91398 1.96242 2.11736 2.20340 2.03166 2.06325 2.18800 2.01799 2.07002 2.19518 3.13060 -0.00095 -0.00245 -3.13400 -0.03766 -3.13063 3.09634 0.00336 0.00046 3.13251 -0.07032 3.07028 3.08264 -0.05994 2.59121 -1.59019 0.51333 -0.60789 1.49389 -2.68578 -0.00332 -3.13976 -3.09695 0.04979 0.00173 3.13786 -1.88908 1.22854 1.25341 -1.91216 -1.67248 1.46917 1.46821 -1.67333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.001504 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.861993e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 7 7 7 11 13 13 14 14 2 3 4 5 6 7 11 11 13 14 8 9 10 12 17 18 15 16 1.0793 1.3903 1.3442 1.3913 1.483 1.4565 1.3786 1.2957 1.5295 1.523 1.0889 1.0904 1.0884 1.0805 1.2181 1.2174 1.2192 1.2137 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16 131.3141 122.3312 106.3529 109.0613 127.5594 123.3768 127.0468 106.8898 125.9997 105.2572 122.7738 123.4653 113.7608 109.1048 110.2304 109.1832 109.6168 109.0181 109.6652 112.4385 121.3143 126.2465 116.3902 118.2313 125.3624 115.6075 118.618 125.7745 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 14 14 3 3 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 17 18 17 18 15 16 15 179.3726 -0.0618 -0.1448 -179.5792 -2.1535 -179.374 177.4176 0.1971 0.029 179.4921 -4.0342 175.9214 176.606 -3.4384 148.5299 -91.0521 29.4753 -34.758 85.66 -153.8126 -0.1931 -179.8946 -177.4511 2.8474 0.0989 179.7827 -108.2343 70.3848 71.8061 -109.5748 -95.8556 84.15 84.1037 -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|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.87820000000002 AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2BCHHHC3HNNO1O1O1O1/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;/rC:2.693,1.6214,1.0943;2.7566,2.1918,2.0084;3.2007,.3729,.7546;2.0278,2.0658,.0133;2.8288,.0699,-.551;4.0009,-.54,1.6075;1.3075,3.3258,-.1119;.9454,3.4184,-1.1342;.459,3.3411,.5719;1.9758,4.1582,.1064;2.1394,1.0904,-.9539;1.6844,1.2104,-1.9265;4.4601,-.1655,3.0173;4.4417,-1.9295,1.1669;3.7287,-2.851,1.5253;5.4521,-2.031,.5018;5.6477,.0665,3.1575;3.6202,-.098,3.896; 0.000000 1.079344 0.000000 1.389951 2.253397 0.000000 1.344800 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 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-0.05572 0.00968 0.00427 0.00876 0.00739 0.00842 1.13265 0.85364 0.11184 0.18152 0.17430 0.68834 0.24479 0.36899 0.35778 0.09877 0.06375 -0.05487 -0.01961 -0.01888 0.01240 0.00451 -0.01762 0.03729 0.02000 0.03029 0.02935 0.02173 1.10433 0.88497 0.21809 0.18737 0.23331 0.73820 0.52542 0.46706 0.55066 0.49432 0.29521 0.17651 0.33651 0.13722 0.00223 -0.00504 -0.00632 0.01244 0.00527 0.00956 0.01565 0.01582 0.27055 0.47715 0.03737 0.00296 0.00451 0.00478 0.01288 0.27069 0.47381 0.01269 -0.01015 0.01274 0.00332 0.00575 0.27056 0.47787 0.03484 -0.00220 0.00579 0.00870 0.00779 1.10450 0.88466 0.20253 0.20829 0.22212 0.76723 0.48233 0.47404 0.50737 0.42579 0.26542 0.11663 0.16562 -0.07724 0.01774 0.01983 0.07594 0.01969 0.01849 0.03151 0.02150 0.01620 0.26969 0.48506 0.01243 -0.06316 0.00742 0.00317 0.01409 1.09573 0.89578 0.25330 0.22649 0.27257 0.91364 0.58797 0.53898 0.62595 0.53131 0.16562 0.39111 0.28055 0.20018 0.16921 0.02711 0.17053 0.02791 0.04297 0.01044 0.02276 0.03103 1.09572 0.89577 0.24352 0.27567 0.23395 0.91356 0.57058 0.63227 0.55260 0.52438 0.22664 0.27391 0.31983 0.18521 0.12654 0.16324 0.06559 0.02240 0.02319 0.02070 0.03707 0.03313 1.08469 0.90855 0.31186 0.32388 0.30977 1.03516 0.66073 0.68272 0.65409 0.91119 0.43252 0.38697 0.48512 -0.21101 -0.02635 -0.00592 -0.01394 0.00263 0.00245 0.00439 0.00392 0.00676 1.08469 0.90854 0.27255 0.39289 0.28032 1.03578 0.59281 0.80265 0.60253 0.91049 0.31026 0.58419 0.39656 -0.24257 -0.00972 -0.02471 -0.00989 0.00400 0.00742 0.00145 0.00488 0.00280 1.08469 0.90855 0.26314 0.29532 0.38717 1.03540 0.57950 0.62601 0.79227 0.91062 0.22973 0.48523 0.58156 -0.20537 -0.02593 -0.00123 -0.01136 0.00275 0.00394 0.00021 0.00741 0.00593 1.08469 0.90855 0.33204 0.29572 0.31839 1.03476 0.69897 0.62640 0.67299 0.90932 0.43078 0.49080 0.37730 -0.22950 -0.03409 -0.00726 0.00237 0.00418 0.00779 0.00332 0.00241 0.00253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N B C H H H C H N N O O O O -0.309081 0.256771 -0.478976 0.060466 -0.065471 0.679040 -0.398772 0.189790 0.231155 0.196656 0.029803 0.271297 -0.481139 -0.435465 0.049823 0.092093 0.044453 0.067557 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.411163 -0.403142 -0.399892 -0.395772 -0.359435 -0.043883 -0.029453 -0.008646 0.031013 0.044739 2.590488 2.275992 1.755694 2.106066 1.397543 2.031944 2.287200 2.358885 0.153159 0.858899 6.978044932870D+02 -6.0189 9.3359 -3.2486 11.5732 -115.0234 -64.5226 -85.8588 22.2669 -13.1642 1.5289 -26.5551 23.9457 2.6094 22.2669 -13.1642 1.5289 -1015.6937 57.5284 -323.9092 -263.6380 60.4127 -155.0896 -318.3597 -2.0602 -86.1398 3.9361 -7614.5041 -1286.7905 -1828.8575 534.7034 -1564.8965 472.1968 188.1824 -1427.7441 119.7878 -1361.9784 -1603.9139 -461.0816 39.7080 -375.5342 83.1522 0 -699.9997572 4.787E-9 2.34E-5 -19.7430673,17.8030126,1.9400547,16.5549084,-9.7872498,1.1367119 C01 [X(C4H5B1N4O4)] -2.3679983 3.6730427 -1.2781139 -0.000009684 0.000006061 -0.000032039 0.000004392 -0.000000710 0.000000670 -0.000011690 0.000001370 0.000026189 0.000008952 0.000013021 0.000032349 0.000009224 0.000003987 -0.000013049 -0.000009231 0.000022880 -0.000028555 -0.000015154 -0.000006353 0.000004510 0.000000093 0.000001929 0.000005233 0.000001907 -0.000002010 0.000006304 0.000006751 0.000010450 0.000012461 -0.000003021 -0.000022785 -0.000012729 -0.000002865 -0.000004929 -0.000000204 0.000081613 0.000000719 -0.000012229 -0.000074902 -0.000047435 0.000059370 0.000031771 0.000018391 -0.000029476 0.000028155 0.000012835 -0.000025269 -0.000027709 -0.000003237 0.000004748 -0.000018603 -0.000004184 0.000001719 178.87820000000002 AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2BCHHHC3HNNO1O1O1O1/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;/rC:2.7184,1.6346,1.0823;2.8172,2.2238,1.9812;3.1972,.3707,.7561;2.0314,2.0672,.011;2.7834,.0466,-.5321;4.0088,-.5353,1.6045;1.2966,3.3186,-.1134;1.3313,3.6507,-1.1499;.2591,3.1785,.1915;1.7649,4.0725,.5165;2.0985,1.0691,-.9376;1.6206,1.1766,-1.9006;4.52,-.1357,2.9894;4.41,-1.9433,1.185;3.6888,-2.8393,1.5894;5.3966,-2.0846,.4924;5.7159,.0754,3.085;3.7112,-.0286,3.8931; Gaussian 16 GINC-IRENE4322 PENASFRA no2_nmeimidazole_2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.87820000000002 AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2BCHHHC3HNNO1O1O1O1/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;/rC:2.7184,1.6346,1.0823;2.8172,2.2238,1.9812;3.1972,.3707,.7561;2.0314,2.0672,.011;2.7834,.0466,-.5321;4.0088,-.5353,1.6045;1.2966,3.3186,-.1134;1.3313,3.6507,-1.1499;.2591,3.1785,.1915;1.7649,4.0725,.5165;2.0985,1.0691,-.9376;1.6206,1.1766,-1.9006;4.52,-.1357,2.9894;4.41,-1.9433,1.185;3.6888,-2.8393,1.5894;5.3966,-2.0846,.4924;5.7159,.0754,3.085;3.7112,-.0286,3.8931; no2_nmeimidazole_2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 7 7 7 11 13 13 14 14 2 3 4 5 6 7 11 11 13 14 8 9 10 12 17 18 15 16 1.0793 1.3903 1.3442 1.3913 1.483 1.4565 1.3786 1.2957 1.5295 1.523 1.0889 1.0904 1.0884 1.0805 1.2181 1.2174 1.2192 1.2137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16 131.3141 122.3312 106.3529 109.0613 127.5594 123.3768 127.0468 106.8898 125.9997 105.2572 122.7738 123.4653 113.7608 109.1048 110.2304 109.1832 109.6168 109.0181 109.6652 112.4385 121.3143 126.2465 116.3902 118.2313 125.3624 115.6075 118.618 125.7745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 14 14 3 3 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 17 18 17 18 15 16 15 16 179.3726 -0.0618 -0.1448 -179.5792 -2.1535 -179.374 177.4176 0.1971 0.029 179.4921 -4.0342 175.9214 176.606 -3.4384 148.5299 -91.0521 29.4753 -34.758 85.66 -153.8126 -0.1931 -179.8946 -177.4511 2.8474 0.0989 179.7827 -108.2343 70.3848 71.8061 -109.5748 -95.8556 84.15 84.1037 -95.8908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00119 0.00294 0.00649 0.00777 0.00989 0.01615 0.01750 0.02450 0.04191 0.05092 0.05568 0.06017 0.06094 0.06403 0.07749 0.08456 0.09335 0.10964 0.11862 0.12451 0.13483 0.13841 0.15248 0.18062 0.19035 0.22642 0.23229 0.24797 0.25612 0.31367 0.32811 0.33827 0.34504 0.35088 0.35347 0.36619 0.37372 0.37563 0.38699 0.41088 0.43550 0.48930 0.61496 0.61599 0.62877 0.83240 0.84163 Angle between quadratic step and forces= 69.98 degrees. 1 2 0.00113372 0.00000099 0.00000093 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.03958 2.62737 2.54010 2.62915 2.80246 2.75242 2.60518 2.44857 2.89028 2.87804 2.05774 2.06057 2.05670 2.04182 2.30197 2.30058 2.30396 2.29357 2.29186 2.13508 1.85621 1.90348 2.22633 2.15333 2.21739 1.86558 2.19911 1.83708 2.14281 2.15488 1.98550 1.90424 1.92388 1.90561 1.91317 1.90272 1.91402 1.96242 2.11733 2.20342 2.03139 2.06353 2.18799 2.01773 2.07027 2.19518 3.13064 -0.00108 -0.00253 -3.13425 -0.03759 -3.13067 3.09652 0.00344 0.00051 3.13273 -0.07041 3.07041 3.08236 -0.06001 2.59234 -1.58916 0.51444 -0.60664 1.49505 -2.68454 -0.00337 -3.13975 -3.09711 0.04970 0.00173 3.13780 -1.88905 1.22845 1.25325 -1.91244 -1.67300 1.46869 1.46789 -1.67361 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00006 0.00003 -0.00003 0.00001 0.00009 -0.00001 0.00003 0.00005 -0.00000 -0.00001 0.00005 0.00000 -0.00015 0.00011 -0.00023 0.00021 -0.00005 0.00001 0.00004 -0.00001 0.00011 -0.00010 -0.00010 -0.00002 0.00012 0.00001 0.00008 -0.00007 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00006 -0.00003 0.00079 -0.00081 0.00003 0.00127 -0.00128 0.00001 0.00012 0.00005 0.00011 0.00005 -0.00016 -0.00006 -0.00016 -0.00005 -0.00013 -0.00006 0.00073 0.00068 0.00065 0.00060 0.00058 0.00062 0.00062 0.00045 0.00049 0.00050 -0.00003 -0.00001 0.00008 0.00010 0.00010 0.00008 0.00130 0.00151 0.00134 0.00156 0.00164 0.00171 0.00160 0.00166 0.00001 -0.00004 -0.00006 0.00003 -0.00003 0.00001 0.00009 -0.00001 0.00003 0.00005 -0.00000 -0.00001 0.00005 0.00000 -0.00015 0.00011 -0.00023 0.00021 -0.00005 0.00001 0.00004 -0.00001 0.00011 -0.00010 -0.00010 -0.00002 0.00012 0.00001 0.00008 -0.00007 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00006 -0.00003 0.00079 -0.00081 0.00003 0.00127 -0.00128 0.00001 0.00012 0.00005 0.00011 0.00005 -0.00016 -0.00006 -0.00016 -0.00005 -0.00013 -0.00006 0.00073 0.00068 0.00065 0.00060 0.00058 0.00062 0.00062 0.00045 0.00049 0.00050 -0.00003 -0.00001 0.00008 0.00010 0.00010 0.00008 0.00130 0.00151 0.00134 0.00156 0.00164 0.00171 0.00160 0.00166 2.03959 2.62733 2.54004 2.62917 2.80243 2.75243 2.60527 2.44856 2.89031 2.87809 2.05774 2.06056 2.05674 2.04182 2.30182 2.30070 2.30373 2.29377 2.29181 2.13509 1.85625 1.90347 2.22645 2.15323 2.21728 1.86556 2.19923 1.83709 2.14289 2.15481 1.98549 1.90424 1.92387 1.90559 1.91321 1.90270 1.91404 1.96240 2.11739 2.20339 2.03218 2.06271 2.18801 2.01900 2.06900 2.19519 3.13076 -0.00103 -0.00241 -3.13420 -0.03775 -3.13072 3.09636 0.00339 0.00038 3.13267 -0.06968 3.07108 3.08300 -0.05941 2.59292 -1.58854 0.51507 -0.60619 1.49554 -2.68404 -0.00340 -3.13977 -3.09702 0.04980 0.00182 3.13788 -1.88775 1.22996 1.25460 -1.91088 -1.67135 1.47040 1.46948 -1.67195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.004278 0.001134 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.989685e-08 0.000000 1.079299 0.000000 1.390343 2.253728 0.000000 1.344164 2.126836 2.189108 0.000000 2.265430 3.325332 1.391285 2.223307 0.000000 2.578004 3.028958 1.482997 3.636203 2.530838 0.000000 2.507438 2.810349 3.613630 1.456518 3.618219 5.015931 0.000000 3.312315 3.747953 4.227587 2.084556 3.934403 5.681360 1.088912 0.000000 3.037370 3.264691 4.103085 2.099718 4.087135 5.463447 1.090406 1.781002 0.000000 2.678178 2.582646 3.976417 2.085122 4.283022 5.239302 1.088357 1.772747 1.781080 0.000000 2.187253 3.220096 2.136205 1.378604 1.295730 3.561637 2.526357 2.701547 3.017982 3.353493 0.000000 3.211386 4.194867 3.192708 2.148567 2.121771 4.573833 2.808386 2.601622 3.199766 3.774826 1.080485 0.000000 3.164923 3.079524 2.644659 4.462817 3.930708 1.529471 5.652453 6.452781 6.080129 5.604872 4.768313 5.834541 0.000000 3.958991 4.531695 2.647587 4.808351 3.091002 1.522994 6.250369 6.798773 6.667150 6.605566 4.350076 5.199638 2.556539 0.000000 4.605944 5.152540 3.352702 5.414073 3.694526 2.326162 6.822192 7.428472 7.066263 7.254353 4.918415 5.708431 3.156053 1.219202 0.000000 4.620974 5.237629 3.306900 5.365997 3.524312 2.358664 6.809697 7.219263 7.361101 7.148416 4.782078 5.533606 3.286685 1.213703 2.165558 0.000000 3.927754 3.773226 3.443136 5.195448 4.656637 2.340815 6.346608 7.066994 6.912271 6.179404 5.500429 6.545354 1.218149 3.064426 3.852432 3.389589 0.000000 3.413548 3.086784 3.203832 4.720646 4.522033 2.362828 5.752077 6.680774 5.992062 5.657605 5.209726 6.276195 1.217416 3.389418 3.634182 4.316528 2.163919 0.000000 1.3165547 0.5423801 0.4311637 1 -699.999757228 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.26D-14 1.75D-09 XBig12= 5.86D+01 2.73D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.26D-14 1.75D-09 XBig12= 2.07D+01 8.61D-01. 54 vectors produced by pass 2 Test12= 2.26D-14 1.75D-09 XBig12= 6.12D-01 1.65D-01. 54 vectors produced by pass 3 Test12= 2.26D-14 1.75D-09 XBig12= 1.02D-02 1.39D-02. 54 vectors produced by pass 4 Test12= 2.26D-14 1.75D-09 XBig12= 1.44D-04 2.06D-03. 54 vectors produced by pass 5 Test12= 2.26D-14 1.75D-09 XBig12= 1.49D-06 1.31D-04. 54 vectors produced by pass 6 Test12= 2.26D-14 1.75D-09 XBig12= 1.19D-08 8.73D-06. 36 vectors produced by pass 7 Test12= 2.26D-14 1.75D-09 XBig12= 8.88D-11 7.69D-07. 4 vectors produced by pass 8 Test12= 2.26D-14 1.75D-09 XBig12= 5.92D-13 6.31D-08. 3 vectors produced by pass 9 Test12= 2.26D-14 1.75D-09 XBig12= 4.01D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 421 with 57 vectors. Isotropic polarizability for W= 0.000000 121.76 Bohr**3. 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10449 0.88458 0.18457 0.23078 0.21711 0.76835 0.45298 0.52160 0.49255 0.43717 0.25616 0.19823 0.17506 0.08979 -0.00095 0.14953 0.06811 0.01678 0.01373 0.02359 0.01519 0.00967 0.26794 0.47507 0.01336 -0.03847 0.00519 0.00748 0.01266 1.10434 0.88479 0.20616 0.22549 0.20949 0.74657 0.51044 0.52388 0.50508 0.46000 0.34614 0.23722 0.16493 -0.15068 0.05808 0.24602 0.12265 0.02029 0.01716 0.02134 0.00882 0.01078 1.09532 0.89604 0.27394 0.26071 0.26199 0.85892 0.62487 0.60040 0.60019 0.61126 0.46764 0.35420 0.34315 -0.20253 -0.04731 -0.03919 -0.06009 0.00824 0.00700 0.01147 0.00691 0.00641 1.09568 0.89554 0.22565 0.28958 0.24611 0.89356 0.52396 0.63338 0.56795 0.80637 0.37017 0.38385 0.30605 -0.06920 -0.05391 -0.03210 -0.05572 0.00968 0.00427 0.00876 0.00739 0.00842 1.13265 0.85364 0.11184 0.18152 0.17430 0.68834 0.24479 0.36899 0.35778 0.09877 0.06375 -0.05487 -0.01961 -0.01888 0.01240 0.00451 -0.01762 0.03729 0.02000 0.03029 0.02935 0.02173 1.10433 0.88497 0.21809 0.18737 0.23331 0.73820 0.52542 0.46706 0.55066 0.49432 0.29521 0.17651 0.33651 0.13722 0.00223 -0.00504 -0.00632 0.01244 0.00527 0.00956 0.01565 0.01582 0.27055 0.47715 0.03737 0.00296 0.00451 0.00478 0.01288 0.27069 0.47381 0.01269 -0.01015 0.01274 0.00332 0.00575 0.27056 0.47787 0.03484 -0.00220 0.00579 0.00870 0.00779 1.10450 0.88466 0.20253 0.20829 0.22212 0.76723 0.48233 0.47404 0.50737 0.42579 0.26542 0.11663 0.16562 -0.07724 0.01774 0.01983 0.07594 0.01969 0.01849 0.03151 0.02150 0.01620 0.26969 0.48506 0.01243 -0.06316 0.00742 0.00317 0.01409 1.09573 0.89578 0.25330 0.22649 0.27257 0.91364 0.58797 0.53898 0.62595 0.53131 0.16562 0.39111 0.28055 0.20018 0.16921 0.02711 0.17053 0.02791 0.04297 0.01044 0.02276 0.03103 1.09572 0.89577 0.24352 0.27567 0.23395 0.91356 0.57058 0.63227 0.55260 0.52438 0.22664 0.27391 0.31983 0.18521 0.12654 0.16324 0.06559 0.02240 0.02319 0.02070 0.03707 0.03313 1.08469 0.90855 0.31186 0.32388 0.30977 1.03516 0.66073 0.68272 0.65409 0.91119 0.43252 0.38697 0.48512 -0.21101 -0.02635 -0.00592 -0.01394 0.00263 0.00245 0.00439 0.00392 0.00676 1.08469 0.90854 0.27255 0.39289 0.28032 1.03578 0.59281 0.80265 0.60253 0.91049 0.31026 0.58419 0.39656 -0.24257 -0.00972 -0.02471 -0.00989 0.00400 0.00742 0.00145 0.00488 0.00280 1.08469 0.90855 0.26314 0.29532 0.38717 1.03540 0.57950 0.62601 0.79227 0.91062 0.22973 0.48523 0.58156 -0.20537 -0.02593 -0.00123 -0.01136 0.00275 0.00394 0.00021 0.00741 0.00593 1.08469 0.90855 0.33204 0.29572 0.31839 1.03476 0.69897 0.62640 0.67299 0.90932 0.43078 0.49080 0.37730 -0.22950 -0.03409 -0.00726 0.00237 0.00418 0.00779 0.00332 0.00241 0.00253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N B C H H H C H N N O O O O -0.309082 0.256771 -0.478976 0.060466 -0.065471 0.679040 -0.398772 0.189790 0.231155 0.196656 0.029803 0.271297 -0.481140 -0.435465 0.049823 0.092093 0.044453 0.067557 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 13 14 15 16 17 18 C C N N B C C N N O O O O -0.052310 -0.478976 0.060466 -0.065471 0.679040 0.218829 0.301100 -0.481140 -0.435465 0.049823 0.092093 0.044453 0.067557 0.00000 118.376 -26.804 128.778 12.198 -9.444 118.128 130.137 -11.918 117.491 -4.761 -5.087 116.545 -16.4080 -13.1543 -11.8328 -0.0006 -0.0005 -0.0004 31.6077 42.6414 48.1102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5376 42.4784 47.7185 56.8628 76.9627 94.4588 132.6371 163.5434 211.0243 254.5266 265.9493 330.5165 405.2253 557.3017 609.2043 625.4002 645.3598 706.1641 712.7182 771.1916 834.3354 864.7826 893.5660 944.7260 1061.9368 1067.3996 1078.6957 1099.2455 1154.2258 1234.3298 1265.2370 1357.7726 1371.3822 1462.6288 1489.1246 1493.2127 1502.3758 1512.5918 1524.6112 1576.2730 1611.1502 1622.4141 1636.7426 3078.7503 3165.0940 3183.4864 3262.5254 3274.2510 12.3052 1.2783 3.7545 7.0620 6.9358 5.8393 12.2582 6.8709 10.7584 5.2210 5.3544 11.9421 3.4073 11.6437 8.3978 4.5627 4.4808 5.2616 5.2382 12.8980 12.9392 1.4389 1.4488 10.9634 4.2026 3.5654 3.8611 1.9578 1.3366 1.9238 1.5353 5.3985 3.8114 1.3898 2.9187 1.0457 1.8938 13.7673 2.6201 5.8108 11.1755 5.3447 14.6600 1.0334 1.1056 1.1062 1.0990 1.1017 0.0072 0.0014 0.0050 0.0135 0.0242 0.0307 0.1271 0.1083 0.2823 0.1993 0.2231 0.7686 0.3296 2.1307 1.8363 1.0514 1.0995 1.5459 1.5677 4.5196 5.3069 0.6340 0.6816 5.7651 2.7923 2.3934 2.6470 1.3938 1.0491 1.7269 1.4480 5.8637 4.2233 1.7518 3.8133 1.3737 2.5186 18.5585 3.5883 8.5064 17.0919 8.2889 23.1390 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