Gaussian 16 GINC-IRENE6030 PENASFRA cl_nmeimidazole AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 157.77320000000003 0 1 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.2478,-.6294,-.0001;.7389,-.9104,0;.7951,-1.9864,0;-.3221,-.053,0;1.88,-.1348,.0001;.1848,1.225,0;-1.9224,.0241,0;-1.0555,1.7393,.0001;-1.9942,1.5041,.0001;3.4258,-1.2302,-.8921;3.9312,.2181,.0014;3.4251,-1.2327,.8904;1.5002,1.1565,.0001;2.1913,1.9841,.0001;-2.8264,-.4727,1.5598;-2.8264,-.4726,-1.5598; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_nmeimidazole.log nprocshared=128 mem=30GB chk=cl_nmeimidazole.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_nmeimidazole Add virtual bond connecting atoms H9 and H8 Dist= 1.83D+00. Add virtual bond connecting atoms H8 and N6 Dist= 2.54D+00. Add virtual bond connecting atoms H9 and B7 Dist= 2.80D+00. The following ModRedundant input section has been read: B 7 9 F B 8 9 F B 6 8 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 9 14 1.4544 1.0901 1.0887 1.0901 1.0775 1.3642 1.3797 1.3749 1.6021 1.346 1.3428 1.3172 1.4817 1.87 1.87 0.9677 1.0782 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|Frozen|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|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 A29 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 6 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 9 8 6 14 14 109.945 109.0041 109.9398 109.1248 109.6839 109.1214 131.9326 121.2144 106.853 107.3048 143.8155 108.8797 125.9173 126.2659 107.8169 90.8834 108.6545 160.462 95.5357 118.0394 118.0391 103.9988 103.9988 113.0468 143.4059 101.2952 109.3708 123.7476 126.8816 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 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 D35 D36 D37 D38 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 13 4 4 8 8 4 15 16 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 13 13 13 13 9 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 9 9 5 14 5 14 8 8 8 7 60.5015 -119.4853 -179.9208 0.0924 -60.3503 119.6628 179.9988 0.002 0.001 -179.9959 0.0115 -179.9997 -179.9904 -0.0015 -179.9968 -0.0001 0.0013 179.998 179.9947 70.9095 -70.9202 -0.0021 -109.0873 109.0829 179.9903 -0.0094 0.0015 -179.9982 0.0007 -179.9899 -0.0009 179.9988 179.9892 -0.0111 0.0021 120.7258 -120.7214 -0.0023 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00972 0.01083 0.01246 0.01640 0.01990 0.02274 0.02377 0.02612 0.06314 0.07148 0.07561 0.07695 0.10777 0.14277 0.15863 0.16000 0.16000 0.16000 0.16008 0.16101 0.20146 0.20766 0.21296 0.22651 0.24364 0.25097 0.26766 0.34799 0.34800 0.34962 0.36212 0.36375 0.37821 0.41270 0.46054 0.49555 0.55404 0.61749 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -7.70840360e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 A29 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 D35 D36 D37 D38 2.74929 2.05980 2.05713 2.05979 2.03573 2.57689 2.60689 2.59954 3.00012 2.54259 2.53747 2.48992 2.79999 3.45109 3.45109 1.82865 2.03708 1.91795 1.90212 1.91786 1.90529 1.91522 1.90523 2.30181 2.11865 1.86272 1.87335 2.50286 1.90698 2.19495 2.20247 1.88577 1.57921 1.89740 2.80657 1.67173 2.04608 2.04607 1.82140 1.82139 1.98939 2.50553 1.76133 1.90554 2.16308 2.21457 1.05587 -2.08550 -3.14022 0.00159 -1.05326 2.08855 3.14157 0.00003 0.00000 -3.14154 0.00020 -3.14158 -3.14142 -0.00001 -3.14153 0.00001 0.00003 3.14157 3.14150 1.23180 -1.23200 -0.00004 -1.90974 1.90964 3.14142 -0.00015 0.00002 -3.14156 -0.00001 -3.14143 -0.00001 3.14156 3.14140 -0.00021 0.00003 2.09522 -2.09514 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00011 0.00024 -0.00072 0.00016 -0.00009 -0.00582 0.00006 -0.01002 0.00013 0.00013 0.00568 0.00002 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00031 -0.00033 0.00006 -0.00000 -0.00006 -0.00106 0.00030 0.00075 0.00078 -0.00016 -0.00016 -0.00024 -0.00024 0.00012 -0.00027 0.00087 -0.00021 0.00008 0.00013 -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 -0.00013 0.00013 0.00000 -0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00005 -0.00000 0.00000 -0.00000 0.00003 0.00002 -0.00006 0.00002 0.00023 0.00005 0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00003 0.00012 0.00010 -0.00021 0.00027 -0.00026 -0.00001 -0.00006 -0.00002 0.00008 -0.00001 -0.00024 0.00025 -0.00007 -0.00028 -0.00028 0.00015 0.00015 0.00038 0.00004 0.00005 0.00010 0.00001 -0.00011 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 -0.00006 0.00005 -0.00000 -0.00006 0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 0.00028 0.00000 0.00007 0.00001 0.00001 0.00001 -0.00012 -0.00026 0.00036 -0.00018 -0.00014 -0.00028 0.00000 0.00026 0.00000 0.00053 0.00053 0.00000 0.00006 -0.00000 0.00026 -0.00000 -0.00009 -0.00008 -0.00009 -0.00019 -0.00006 0.00025 -0.00028 -0.00014 0.00041 0.00022 -0.00009 -0.00012 -0.00040 0.00031 0.00009 -0.00024 -0.00017 -0.00017 0.00026 0.00026 0.00014 0.00031 -0.00008 -0.00016 -0.00009 0.00026 -0.00006 -0.00005 -0.00001 -0.00000 0.00004 0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00011 0.00012 -0.00000 -0.00012 0.00011 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00019 0.00020 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00008 -0.00024 0.00030 -0.00016 0.00009 -0.00023 0.00000 0.00021 -0.00000 0.00053 0.00053 0.00000 0.00007 -0.00002 0.00022 -0.00002 -0.00006 -0.00005 -0.00006 -0.00007 0.00003 0.00004 -0.00001 -0.00040 0.00041 0.00015 -0.00011 -0.00004 -0.00041 0.00007 0.00034 -0.00031 -0.00045 -0.00045 0.00041 0.00041 0.00052 0.00035 -0.00003 -0.00007 -0.00008 0.00015 -0.00006 -0.00005 -0.00001 -0.00000 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00016 0.00018 -0.00000 -0.00017 0.00017 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00047 0.00048 -0.00001 2.74930 2.05980 2.05714 2.05979 2.03565 2.57665 2.60719 2.59938 3.00021 2.54236 2.53747 2.49013 2.79999 3.45162 3.45162 1.82865 2.03715 1.91792 1.90234 1.91784 1.90523 1.91517 1.90517 2.30173 2.11869 1.86276 1.87334 2.50246 1.90738 2.19511 2.20235 1.88572 1.57880 1.89747 2.80691 1.67143 2.04563 2.04562 1.82181 1.82180 1.98991 2.50587 1.76130 1.90547 2.16300 2.21471 1.05581 -2.08555 -3.14023 0.00159 -1.05322 2.08860 3.14158 0.00002 0.00002 -3.14153 0.00019 -3.14159 -3.14143 -0.00003 -3.14154 -0.00000 0.00003 3.14156 3.14151 1.23164 -1.23183 -0.00005 -1.90992 1.90980 3.14143 -0.00015 0.00003 -3.14155 0.00000 -3.14142 -0.00002 3.14157 3.14140 -0.00021 0.00004 2.09475 -2.09466 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000044 0.001240 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.013516e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 9 14 1.4549 1.09 1.0886 1.09 1.0773 1.3636 1.3795 1.3756 1.5876 1.3455 1.3428 1.3176 1.4817 1.8262 1.8262 0.9677 1.078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0058|-DE/DX = 0.0001|-DE/DX = -0.01|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0057|-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 A29 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 6 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 9 8 6 14 14 109.8902 108.9834 109.8852 109.1653 109.734 109.1618 131.8839 121.3898 106.7262 107.3349 143.4033 109.2618 125.7615 126.192 108.0465 90.4821 108.713 160.8048 95.7832 117.2316 117.2313 104.3587 104.3579 113.9835 143.556 100.9168 109.1794 123.9353 126.8853 -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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D35 D36 D37 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 13 4 4 8 8 4 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 13 13 13 13 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 9 9 5 14 5 14 8 8 8 60.497 -119.4905 -179.9214 0.0911 -60.3472 119.6653 179.9988 0.0017 0.0002 -179.9969 0.0112 -179.9995 -179.99 -0.0007 -179.9963 0.0003 0.0019 179.9985 179.9946 70.5769 -70.5886 -0.0025 -109.4202 109.4143 179.9902 -0.0089 0.0009 -179.9982 -0.0006 -179.9909 -0.0007 179.9983 179.989 -0.0119 0.0019 120.0473 -120.043 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 17 No pseudopotential on this center. 16 17 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.77320000000003 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.2478,-.6294,-.0001;.7389,-.9104,0;.7951,-1.9864,0;-.3221,-.053,0;1.88,-.1348,.0001;.1848,1.225,0;-1.9224,.0241,0;-1.0555,1.7393,.0001;-1.9942,1.5041,.0001;3.4258,-1.2302,-.8921;3.9312,.2181,.0014;3.425,-1.2327,.8904;1.5002,1.1565,.0001;2.1913,1.9841,.0001;-2.8264,-.4727,1.5598;-2.8264,-.4726,-1.5598; 0.000000 2.524567 0.000000 2.803071 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0.00122 -0.00659 -0.00669 -0.00025 0.00175 -0.00414 0.00200 -0.00261 -0.00421 -0.00406 -0.00270 0.01294 0.01399 -0.00087 0.00361 -0.00813 0.00383 -0.00519 -0.00921 -0.00535 -0.00419 0.02976 0.02655 0.00312 -0.00918 0.01704 -0.00772 0.01110 0.01919 0.00456 0.00533 -0.06555 -0.04674 -0.00884 0.00346 0.00845 -0.00735 -0.00285 0.00907 0.04725 0.02233 -0.01052 -0.07304 -0.04288 -0.12961 0.06465 0.02152 -0.03640 0.20991 0.04381 0.49438 -1.55185 -1.56436 0.01573 0.05878 0.02899 -0.00319 -0.01788 -0.03285 0.04787 0.16609 -0.13829 -0.10918 -0.03241 0.00777 0.02360 0.06210 -0.00226 0.04141 -0.02405 0.01094 -0.20839 -0.04351 0.00199 -0.04373 -0.03149 0.00037 -0.00305 0.08378 0.01552 0.06213 -0.30238 -0.44149 0.08006 0.14214 0.07660 -0.02935 -0.06008 -0.00272 -0.00530 0.00091 0.00249 -0.00269 -0.13512 0.03040 0.06395 0.11544 -0.00097 0.00376 -0.00919 -0.00705 -0.01675 0.01480 -0.00868 -0.02108 -0.12358 0.00600 0.00811 0.00128 -0.00832 -0.00378 -0.00363 0.00940 -0.03029 -0.05352 -0.02906 0.01109 0.02275 0.00099 0.00208 -0.00039 -0.00082 0.00112 0.05107 -0.01140 -0.02425 -0.04359 0.00035 -0.00134 0.00350 0.00260 0.00617 -0.00557 0.00326 0.00801 0.04667 -0.00225 -0.00314 -0.00040 0.00317 0.00141 0.00127 -0.00384 -0.09104 -0.16393 -0.08690 0.03372 0.06924 0.00368 0.00613 -0.00080 -0.00425 0.00256 0.15387 -0.03533 -0.07254 -0.13283 0.00130 -0.00526 0.01123 0.00935 0.02204 -0.01888 0.01011 0.02384 0.14195 -0.00705 -0.00866 -0.00217 0.01023 0.00481 0.00499 -0.00933 -0.20214 -0.34865 -0.19725 0.07385 0.15188 0.00578 0.01493 -0.00433 -0.00152 0.01206 0.33908 -0.07295 -0.16408 -0.28889 0.00135 -0.00641 0.02437 0.01431 0.03632 -0.03378 0.02054 0.05596 0.30795 -0.01409 -0.02455 -0.00008 0.02154 0.00853 0.00570 -0.03513 -0.14347 -0.25384 -0.13460 0.05538 0.10119 0.01906 0.03367 0.00364 -0.04336 -0.04770 0.22678 -0.05419 -0.11289 -0.21472 -0.00335 -0.03371 0.04367 0.06210 0.11651 -0.15968 0.00584 0.04690 0.21500 -0.00235 -0.02539 -0.02995 0.05043 0.05928 0.00723 -0.03951 0.00045 -0.00052 0.00601 -0.00155 0.00098 -0.00008 0.00043 0.00026 0.00095 0.00032 -0.00296 -0.00643 0.00340 -0.00043 0.00090 0.00034 -0.00557 0.00277 0.00153 -0.00448 0.00608 -0.00168 0.00107 -0.00196 -0.00006 0.00329 -0.00216 -0.01244 -0.01554 0.02809 -0.00596 -0.00122 -0.00123 -0.00283 -0.00110 -0.00079 -0.00194 0.00433 0.00398 -0.01113 0.00350 -0.00208 -0.00301 -0.00027 0.00068 0.00257 -0.00563 -0.00582 -0.01039 0.01351 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 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 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 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 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 7 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 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 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 16 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|16 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10433 0.88497 0.18008 0.22646 0.23227 0.73832 0.45388 0.53807 0.55068 0.48828 0.14310 0.31999 0.34306 0.15261 -0.01229 -0.00755 0.00640 0.01130 0.00919 0.01239 0.01174 0.01471 1.10437 0.88468 0.20901 0.23546 0.19547 0.75055 0.48551 0.51677 0.48978 0.47684 0.10116 0.19498 0.36942 -0.08305 -0.04364 0.03512 0.02364 0.00563 0.01460 0.00695 0.02243 0.02463 0.26905 0.48338 0.01770 -0.07132 0.00339 0.01567 0.00708 1.10447 0.88463 0.25003 0.20599 0.17632 0.76235 0.55950 0.48237 0.45151 0.46058 0.21573 0.09135 0.35119 0.24390 -0.10251 -0.05824 0.02442 0.00550 0.00906 0.01529 0.02383 0.02331 1.09532 0.89605 0.25414 0.25614 0.28587 0.85790 0.58926 0.58901 0.64676 0.60935 0.31425 0.30321 0.54159 -0.21108 -0.01760 -0.04671 -0.02963 0.00261 0.00607 0.00826 0.01229 0.01169 1.09551 0.89580 0.26040 0.27095 0.24758 0.87830 0.59381 0.61267 0.57228 0.72013 0.26737 0.37738 0.50990 -0.20482 -0.03607 -0.01955 -0.01000 0.00317 0.00659 0.00459 0.01351 0.00784 1.13294 0.85508 0.17659 0.09679 0.13177 0.65093 0.43204 0.30349 0.38821 0.25976 0.14496 0.22443 0.06940 0.18936 0.13906 0.13676 0.06753 0.05014 0.05119 0.02888 0.04272 0.01572 0.18902 0.42473 0.08093 -0.02941 0.04464 0.00787 0.00340 0.25439 0.58402 0.15861 -0.06076 0.00855 0.00475 0.00087 0.27093 0.47643 0.02264 -0.00737 0.00346 0.00757 0.01085 0.27089 0.48188 0.04350 0.01367 0.00767 0.00941 0.00527 0.27093 0.47643 0.02275 -0.00730 0.00346 0.00759 0.01083 1.10442 0.88478 0.22979 0.21926 0.18790 0.76110 0.50619 0.49371 0.47204 0.42562 0.12598 0.09824 0.31374 0.11519 0.05976 0.04876 0.01795 0.00668 0.01874 0.01447 0.02947 0.03626 0.26904 0.48146 0.02133 -0.04574 0.00819 0.01090 0.00638 0.77752 1.18744 0.89413 1.08911 0.99127 1.03576 -0.08966 -0.06110 -0.07956 -0.05374 1.54265 1.54241 1.54580 0.42758 0.42812 0.42168 0.37638 0.37736 0.34485 1.01133 1.02895 0.90775 0.50072 0.52291 0.33849 0.00482 0.00544 0.00314 0.00116 0.00107 0.77752 1.18744 0.89413 1.08911 0.99127 1.03576 -0.08965 -0.06111 -0.07956 -0.05374 1.54265 1.54241 1.54580 0.42758 0.42812 0.42168 0.37638 0.37736 0.34485 1.01133 1.02896 0.90773 0.50072 0.52293 0.33847 0.00482 0.00544 0.00314 0.00116 0.00107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H Cl Cl -0.401990 -0.020328 0.275042 -0.180595 0.025222 -0.067336 -0.587731 0.278825 0.049569 0.215499 0.167714 0.215306 -0.170053 0.248443 -0.023790 -0.023795 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.386745 -0.383118 -0.369701 -0.361902 -0.334740 0.033006 0.044143 0.048868 0.056038 0.070431 2.272671 2.271219 2.381766 1.967808 1.449941 0.150763 1.070961 0.197856 0.261985 0.524227 1.208227059632D+03 10.4110 0.7589 0.0001 10.4386 -67.7302 -62.7599 -75.0263 -3.8318 -0.0003 0.0004 0.7753 5.7456 -6.5208 -3.8318 -0.0003 0.0004 222.0298 22.4797 -0.0012 53.2900 15.2963 0.0027 53.6081 7.1755 0.0044 0.0002 -2110.4382 -288.0798 -456.6497 -91.5943 0.0005 -63.2954 0.0008 -0.0204 0.0109 -383.1535 -455.4343 -130.2252 0.0111 0.0086 -27.0730 0 -1211.4271881 8.023E-9 0.002971 0.5763836,4.2716943,-4.8480778,-2.848847,-0.0002303,0.0002891 C01 [X(C4H7B1Cl2N2)] 4.0960011 0.2985845 0.0000478 -0.000004680 0.000043757 0.000000336 -0.000228077 -0.000014791 -0.000001095 -0.000011870 0.000031057 0.000000021 0.000064541 0.000075872 0.000000661 0.000072059 0.000144560 0.000000833 -0.005117778 0.002008095 -0.000000134 -0.000602087 0.010698351 0.000000982 0.010512950 -0.000765705 -0.000000473 -0.004843469 -0.011999556 -0.000000701 0.000002332 -0.000004327 -0.000000194 0.000019034 -0.000014982 -0.000000084 0.000002437 -0.000004208 0.000000480 0.000145978 -0.000115287 -0.000000352 0.000032450 0.000003576 -0.000000129 -0.000021998 -0.000043165 0.000129569 -0.000021822 -0.000043247 -0.000129718 157.77320000000003 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.2364,-.6323,-.0001;.7284,-.9069,0;.7803,-1.9829,0;-.3294,-.0464,0;1.8701,-.1325,.0001;.1813,1.231,0;-1.9155,.0237,0;-1.0613,1.7399,.0001;-1.9995,1.503,.0001;3.4113,-1.2336,-.8923;3.9226,.2128,.0014;3.4105,-1.236,.8906;1.497,1.1602,.0001;2.1894,1.9864,.0001;-2.7741,-.4788,1.5314;-2.7741,-.4786,-1.5315; Gaussian 16 GINC-IRENE6030 PENASFRA cl_nmeimidazole 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 0 157.77320000000003 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.2364,-.6323,-.0001;.7284,-.9069,0;.7803,-1.9829,0;-.3294,-.0464,0;1.8701,-.1325,.0001;.1813,1.231,0;-1.9155,.0237,0;-1.0613,1.7399,.0001;-1.9995,1.503,.0001;3.4113,-1.2336,-.8923;3.9226,.2128,.0014;3.4105,-1.236,.8906;1.497,1.1602,.0001;2.1894,1.9864,.0001;-2.7741,-.4788,1.5314;-2.7741,-.4786,-1.5315; cl_nmeimidazole 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 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 9 14 1.4549 1.09 1.0886 1.09 1.0773 1.3636 1.3795 1.3756 1.5876 1.3455 1.3428 1.3176 1.4817 1.8262 1.8262 0.9677 1.078 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|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|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 A29 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 6 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 9 8 6 14 14 109.8902 108.9834 109.8852 109.1653 109.734 109.1618 131.8839 121.3898 106.7262 107.3349 143.4033 109.2618 125.7615 126.192 108.0465 90.4821 108.713 160.8048 95.7832 117.2316 117.2313 104.3587 104.3579 113.9835 143.556 100.9168 109.1794 123.9353 126.8853 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 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 D35 D36 D37 D38 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 13 4 4 8 8 4 15 16 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 13 13 13 13 9 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 9 9 5 14 5 14 8 8 8 7 60.497 -119.4905 -179.9214 0.0911 -60.3472 119.6653 179.9988 0.0017 0.0002 -179.9969 0.0112 -179.9995 -179.99 -0.0007 -179.9963 0.0003 0.0019 179.9985 179.9946 70.5769 -70.5886 -0.0025 -109.4202 109.4143 179.9902 -0.0089 0.0009 -179.9982 -0.0006 -179.9909 -0.0007 179.9983 179.989 -0.0119 0.0019 120.0473 -120.043 -0.0012 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|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. -0.00020 0.00104 0.00251 0.00613 0.00731 0.01202 0.01737 0.01958 0.03843 0.04696 0.04937 0.06006 0.06114 0.06834 0.07207 0.10357 0.11323 0.11433 0.12126 0.13410 0.15068 0.17087 0.17925 0.19092 0.19576 0.21877 0.22860 0.23908 0.31850 0.34512 0.34733 0.35270 0.37589 0.37866 0.37951 0.40393 0.44012 0.48256 0.58610 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 41.51 degrees. 1 2 1 0.00039934 0.00000014 0.00000000 0.00000010 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 A29 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 D35 D36 D37 D38 2.74929 2.05980 2.05713 2.05979 2.03573 2.57689 2.60689 2.59954 3.00012 2.54259 2.53747 2.48992 2.79999 3.45109 3.45109 1.82865 2.03708 1.91795 1.90212 1.91786 1.90529 1.91522 1.90523 2.30181 2.11865 1.86272 1.87335 2.50286 1.90698 2.19495 2.20247 1.88577 1.57921 1.89740 2.80657 1.67173 2.04608 2.04607 1.82140 1.82139 1.98939 2.50553 1.76133 1.90554 2.16308 2.21457 1.05587 -2.08550 -3.14022 0.00159 -1.05326 2.08855 3.14157 0.00003 0.00000 -3.14154 0.00020 -3.14158 -3.14142 -0.00001 -3.14153 0.00001 0.00003 3.14157 3.14150 1.23180 -1.23200 -0.00004 -1.90974 1.90964 3.14142 -0.00015 0.00002 -3.14156 -0.00001 -3.14143 -0.00001 3.14156 3.14140 -0.00021 0.00003 2.09522 -2.09514 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00011 0.00024 -0.00072 0.00016 -0.00009 -0.00582 0.00006 -0.01002 0.00013 0.00013 0.00568 0.00002 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00031 -0.00033 0.00006 -0.00000 -0.00006 -0.00106 0.00030 0.00075 0.00078 -0.00016 -0.00016 -0.00024 -0.00024 0.00012 -0.00027 0.00087 -0.00021 0.00008 0.00013 -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 -0.00013 0.00013 0.00000 -0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 -0.00009 -0.00026 0.00039 -0.00022 -0.00005 -0.00029 0.00000 0.00028 0.00000 0.00057 0.00057 0.00000 0.00006 -0.00001 0.00018 0.00002 -0.00007 -0.00007 -0.00005 0.00005 0.00003 -0.00008 0.00016 -0.00054 0.00039 0.00018 -0.00015 -0.00003 -0.00055 -0.00005 0.00060 -0.00014 -0.00038 -0.00040 0.00034 0.00033 0.00040 0.00071 -0.00041 -0.00000 -0.00009 0.00009 -0.00035 -0.00039 -0.00032 -0.00037 -0.00027 -0.00031 0.00001 -0.00003 0.00000 -0.00003 -0.00004 -0.00000 -0.00004 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00019 0.00020 -0.00002 -0.00023 0.00016 0.00004 0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00034 0.00041 -0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00026 0.00039 -0.00022 -0.00005 -0.00029 0.00000 0.00028 -0.00000 0.00057 0.00057 0.00000 0.00006 -0.00001 0.00018 0.00002 -0.00007 -0.00007 -0.00005 0.00005 0.00003 -0.00008 0.00016 -0.00054 0.00039 0.00018 -0.00015 -0.00003 -0.00055 -0.00005 0.00060 -0.00014 -0.00038 -0.00040 0.00034 0.00033 0.00040 0.00071 -0.00041 -0.00000 -0.00009 0.00009 -0.00035 -0.00039 -0.00032 -0.00037 -0.00027 -0.00031 0.00001 -0.00003 0.00000 -0.00003 -0.00004 -0.00000 -0.00004 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00019 0.00020 -0.00002 -0.00023 0.00016 0.00004 0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00034 0.00041 -0.00003 2.74929 2.05981 2.05714 2.05980 2.03564 2.57663 2.60729 2.59932 3.00007 2.54230 2.53747 2.49021 2.79999 3.45166 3.45167 1.82865 2.03715 1.91794 1.90230 1.91787 1.90523 1.91515 1.90518 2.30185 2.11868 1.86265 1.87350 2.50232 1.90736 2.19513 2.20232 1.88574 1.57867 1.89735 2.80717 1.67159 2.04570 2.04568 1.82174 1.82172 1.98979 2.50623 1.76092 1.90554 2.16299 2.21466 1.05552 -2.08589 -3.14054 0.00122 -1.05352 2.08824 3.14158 0.00000 0.00001 -3.14157 0.00015 -3.14159 -3.14146 -0.00001 -3.14154 0.00000 0.00005 3.14159 3.14151 1.23161 -1.23181 -0.00007 -1.90997 1.90980 3.14146 -0.00012 0.00002 -3.14157 -0.00000 -3.14144 -0.00001 3.14157 3.14141 -0.00019 0.00006 2.09488 -2.09474 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000044 0.001352 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.275540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 9 14 1.4549 1.09 1.0886 1.09 1.0773 1.3636 1.3795 1.3756 1.5876 1.3455 1.3428 1.3176 1.4817 1.8262 1.8262 0.9677 1.078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0058|-DE/DX = 0.0001|-DE/DX = -0.01|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0057|-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 A29 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 6 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 9 8 6 14 14 109.8902 108.9834 109.8852 109.1653 109.734 109.1618 131.8839 121.3898 106.7262 107.3349 143.4033 109.2618 125.7615 126.192 108.0465 90.4821 108.713 160.8048 95.7832 117.2316 117.2313 104.3587 104.3579 113.9835 143.556 100.9168 109.1794 123.9353 126.8853 -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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D35 D36 D37 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 13 4 4 8 8 4 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 13 13 13 13 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 9 9 5 14 5 14 8 8 8 60.497 -119.4905 -179.9214 0.0911 -60.3472 119.6653 179.9988 0.0017 0.0002 -179.9969 0.0112 -179.9995 -179.99 -0.0007 -179.9963 0.0003 0.0019 179.9985 179.9946 70.5769 -70.5886 -0.0025 -109.4202 109.4143 179.9902 -0.0089 0.0009 -179.9982 -0.0006 -179.9909 -0.0007 179.9983 179.989 -0.0119 0.0019 120.0473 -120.043 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.522991 0.000000 2.803022 1.077263 0.000000 3.613667 1.363633 2.231918 0.000000 1.454861 1.379507 2.147469 2.201208 0.000000 3.578513 2.206729 3.269176 1.375617 2.170543 0.000000 5.193494 2.802880 3.360549 1.587595 3.788792 2.419436 0.000000 4.908968 3.195087 4.153374 1.930399 3.478393 1.342770 1.916998 0.000000 5.654650 3.639972 4.458562 2.278142 4.201098 2.197716 1.481691 0.967678 0.000000 1.089998 2.846132 2.877463 4.024701 2.093741 4.159687 5.545342 5.444430 6.128792 0.000000 1.088589 3.384738 3.833466 4.259913 2.081349 3.877408 5.841132 5.212631 6.061072 1.775445 0.000000 1.089992 2.845135 2.875570 4.024327 2.093674 4.160160 5.544880 5.444826 6.128927 1.782836 1.775401 0.000000 2.497741 2.205303 3.223749 2.188936 1.345482 1.317610 3.596701 2.623146 3.513286 3.192318 2.604083 3.193181 0.000000 2.820267 3.241191 4.211983 3.236721 2.142837 2.145501 4.549914 3.260009 4.216710 3.557755 2.479875 3.559248 1.077979 0.000000 6.204529 3.846614 4.152242 2.917018 4.902454 3.742047 1.826237 3.193985 2.621572 6.686038 6.904044 6.263675 4.824297 5.749677 0.000000 6.204492 3.846676 4.152362 2.917015 4.902492 3.741990 1.826239 3.193940 2.621560 6.263988 6.904646 6.685020 4.824271 5.749622 3.062938 0.000000 2.0807085 0.6013891 0.5441604 1 -1211.42718806 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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. Keep R1 ints in memory in canonical form, NReq=1355450354. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.82D-14 1.96D-09 XBig12= 5.23D+01 3.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.82D-14 1.96D-09 XBig12= 6.16D+00 5.52D-01. 48 vectors produced by pass 2 Test12= 1.82D-14 1.96D-09 XBig12= 1.09D-01 4.30D-02. 48 vectors produced by pass 3 Test12= 1.82D-14 1.96D-09 XBig12= 9.95D-04 4.99D-03. 48 vectors produced by pass 4 Test12= 1.82D-14 1.96D-09 XBig12= 9.16D-06 4.65D-04. 48 vectors produced by pass 5 Test12= 1.82D-14 1.96D-09 XBig12= 1.70D-07 6.21D-05. 48 vectors produced by pass 6 Test12= 1.82D-14 1.96D-09 XBig12= 1.81D-09 7.46D-06. 22 vectors produced by pass 7 Test12= 1.82D-14 1.96D-09 XBig12= 1.43D-11 5.90D-07. 3 vectors produced by pass 8 Test12= 1.82D-14 1.96D-09 XBig12= 1.05D-13 5.42D-08. 2 vectors produced by pass 9 Test12= 1.82D-14 1.96D-09 XBig12= 7.40D-16 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 363 with 51 vectors. Isotropic polarizability for W= 0.000000 114.77 Bohr**3. 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-0.21108 -0.01760 -0.04671 -0.02963 0.00261 0.00607 0.00826 0.01229 0.01169 1.09551 0.89580 0.26040 0.27095 0.24758 0.87830 0.59381 0.61267 0.57228 0.72013 0.26737 0.37738 0.50990 -0.20482 -0.03607 -0.01955 -0.01000 0.00317 0.00659 0.00459 0.01351 0.00784 1.13294 0.85508 0.17659 0.09679 0.13177 0.65093 0.43204 0.30349 0.38821 0.25976 0.14496 0.22443 0.06940 0.18936 0.13906 0.13676 0.06753 0.05014 0.05119 0.02888 0.04272 0.01572 0.18902 0.42473 0.08093 -0.02941 0.04464 0.00787 0.00340 0.25439 0.58402 0.15861 -0.06076 0.00855 0.00475 0.00087 0.27093 0.47643 0.02264 -0.00737 0.00346 0.00757 0.01085 0.27089 0.48188 0.04350 0.01367 0.00767 0.00941 0.00527 0.27093 0.47643 0.02275 -0.00730 0.00346 0.00759 0.01083 1.10442 0.88478 0.22979 0.21926 0.18790 0.76110 0.50619 0.49371 0.47204 0.42562 0.12598 0.09824 0.31374 0.11519 0.05976 0.04876 0.01795 0.00668 0.01874 0.01447 0.02947 0.03626 0.26904 0.48146 0.02133 -0.04574 0.00819 0.01090 0.00638 0.77752 1.18744 0.89413 1.08911 0.99127 1.03576 -0.08966 -0.06110 -0.07956 -0.05374 1.54265 1.54241 1.54580 0.42758 0.42812 0.42168 0.37638 0.37736 0.34485 1.01133 1.02895 0.90775 0.50072 0.52291 0.33849 0.00482 0.00544 0.00314 0.00116 0.00107 0.77752 1.18744 0.89413 1.08911 0.99127 1.03576 -0.08965 -0.06111 -0.07956 -0.05374 1.54265 1.54241 1.54580 0.42758 0.42812 0.42168 0.37638 0.37736 0.34485 1.01133 1.02896 0.90773 0.50072 0.52293 0.33847 0.00482 0.00544 0.00314 0.00116 0.00107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H Cl Cl -0.401990 -0.020328 0.275042 -0.180595 0.025221 -0.067336 -0.587731 0.278825 0.049569 0.215499 0.167714 0.215306 -0.170053 0.248443 -0.023790 -0.023794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 15 16 C C C N N B C Cl Cl 0.196528 0.254713 -0.180595 0.025221 0.211488 -0.538162 0.078390 -0.023790 -0.023794 -0.00000 145.277 5.385 105.599 -0.001 0.000 93.430 122.628 5.595 110.888 -0.001 0.000 92.063 -1297.5402 -39.4595 -20.7526 -0.0031 0.0023 0.0024 10.6972 23.0468 58.4892 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 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 -1297.5398 -25.5585 57.3331 62.7109 167.9097 198.0705 217.7349 341.8249 354.5085 411.9402 630.8405 631.3037 694.2796 708.9561 710.5188 797.1067 837.1413 841.8522 877.7851 1013.6208 1043.1602 1067.6191 1097.9083 1151.9647 1170.7431 1184.9290 1254.7973 1312.2633 1407.3328 1439.5483 1463.4236 1486.2073 1520.2103 1564.4657 1612.2151 1686.9795 1963.6080 3074.5773 3159.2089 3174.2996 3283.5717 3291.1446 1.1330 1.0933 5.3782 5.5824 6.1234 3.8584 9.6246 7.6467 4.7975 5.3150 4.5793 2.8057 2.9196 1.8791 4.6889 1.4860 4.8392 1.4511 2.5396 1.4910 2.4626 3.8373 1.5528 1.2925 1.0486 1.7422 1.3539 5.9087 4.8332 3.8723 1.2600 1.0360 1.1632 3.6886 2.6607 1.3377 1.0858 1.0327 1.1068 1.1059 1.1001 1.1016 1.1239 0.0004 0.0104 0.0129 0.1017 0.0892 0.2688 0.5264 0.3552 0.5314 1.0737 0.6588 0.8292 0.5565 1.3947 0.5563 1.9981 0.6059 1.1529 0.9025 1.5788 2.5770 1.1028 1.0106 0.8468 1.4412 1.2560 5.9950 5.6400 4.7280 1.5898 1.3482 1.5839 5.3191 4.0747 2.2430 2.4666 5.7518 6.5085 6.5654 6.9881 7.0301 4586.8244 0.0860 2.4521 0.0051 2.7969 0.6061 5.2268 0.4837 5.6103 2.6597 74.1347 29.2816 0.6518 171.5136 57.8667 23.3362 209.4600 40.4288 207.8955 21.6930 67.1335 12.9038 1.5032 3.2116 28.1230 114.3004 16.5583 11.0301 11.7194 35.9651 14.0021 15.9695 32.4371 125.0131 5.0655 239.5567 720.5999 30.6856 7.5476 6.5241 4.2953 0.8793 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 0.02 -0.00 -0.04 -0.02 0.00 -0.02 0.08 0.00 0.92 0.01 -0.00 0.09 -0.36 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.09 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.00 0.17 0.46 -0.28 -0.00 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