Gaussian 16 GINC-IRENE3394 ZOUBRITL Napht_Me-TS1 init DZ ES64L-G16RevC.01 25-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 156.93539999999996 0 1 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.1228,.0645,.0003;-2.75,.0645,.0003;-2.0281,1.2896,.0003;-2.746,2.5135,.0006;-4.1674,2.4841,.0008;-4.8389,1.2861,.0005;-4.6836,-.8819,.0002;-2.0232,3.7382,.0008;-4.7146,3.4386,.0009;-5.9385,1.2598,.0006;-.6504,3.7383,.0005;.0656,2.5164,0;-2.5877,4.6827,.001;-.0897,4.6846,.0003;1.1653,2.5428,-.0002;-.6064,1.3192,0;-1.9031,-1.3516,-.0001;-1.9489,-2.3406,1.3199;-2.2923,-3.3107,1.0269;-.9679,-2.4211,1.7394;-2.6162,-1.9312,2.0493;-1.9489,-2.3399,-1.3205;-.9637,-2.439,-1.7262;-2.3146,-3.3033,-1.0324;-2.598,-1.9183,-2.0593;-.4566,-.2781,-.0002;-.4805,-1.1279,-.0002; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Napht_Me-TS1.log NProcShared=64 Mem=60GB Chk=Napht_Me-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=300,8=10,18=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=10,18=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 Napht_Me-TS1 init DZ Add virtual bond connecting atoms H27 and B17 Dist= 2.72D+00. The following ModRedundant input section has been read: B 16 26 F B 26 27 F B 17 27 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 26 18 22 27 19 20 21 23 24 25 27 1.3728 1.416 1.1 1.422 1.65 1.4189 1.422 1.4217 1.4221 1.3733 1.1002 1.1 1.3729 1.1003 1.4162 1.1 1.0999 1.3729 1.6043 1.65 1.65 1.4401 1.07 1.07 1.07 1.07 1.07 1.07 0.8501 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|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 120.3763 120.6477 118.976 120.5099 120.8832 118.6069 119.0959 121.7004 119.2037 119.2103 119.0596 121.73 120.4559 118.6441 120.8999 120.3516 119.0027 120.6457 120.5491 118.5913 120.8596 120.3669 120.6492 118.9839 118.991 120.3239 120.685 120.4968 120.0 120.0 111.9468 106.2835 96.9245 96.9154 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 100.543 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 26 -0.011 -179.9971 179.9952 0.009 -0.0029 -179.9936 179.991 0.0003 0.0171 -179.9875 -179.9964 -0.0011 -67.5032 67.5032 179.9939 112.5103 -112.4832 0.0075 -0.0096 179.9947 179.995 -0.0008 -179.9995 -0.0042 -0.004 -179.9878 179.9916 0.0078 0.0014 179.9984 -179.9942 0.0027 0.0104 -179.999 179.9938 -0.0156 0.0027 179.9839 -179.9941 -0.013 -179.9982 -0.0078 0.0203 -179.9892 0.0084 179.9987 123.1742 -116.8258 3.1742 -17.191 102.809 -137.191 -116.5042 3.4958 123.4958 118.1733 -121.8267 -1.8267 -101.4615 18.5386 138.5386 -2.1415 117.8586 -122.1414 -0.0139 -126.3103 126.2771 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|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 34 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00150 0.00193 0.01248 0.01364 0.01727 0.01848 0.01922 0.02035 0.02050 0.02081 0.02122 0.02160 0.02179 0.02204 0.02283 0.02355 0.03187 0.03565 0.04198 0.04925 0.05175 0.05520 0.06319 0.08145 0.11331 0.13536 0.14699 0.15728 0.15853 0.15935 0.15986 0.15994 0.16008 0.16022 0.16037 0.16125 0.16239 0.16514 0.18434 0.20340 0.21888 0.22135 0.22229 0.22645 0.23670 0.24184 0.24844 0.28083 0.33600 0.33664 0.33678 0.33685 0.33698 0.34007 0.35887 0.36761 0.37119 0.37231 0.37241 0.37308 0.38310 0.38859 0.40542 0.41339 0.42216 0.43548 0.48173 0.48490 0.49293 0.50204 0.55834 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 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 -7.35405523e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.60500 2.67834 2.05464 2.69615 3.04113 2.67983 2.57562 2.67890 2.67580 2.59154 2.05236 2.05193 2.59380 2.05330 2.66734 2.04812 2.05406 2.48254 3.03163 3.04286 3.04269 2.72145 2.07604 2.07051 2.06995 2.07151 2.07420 2.07155 1.60642 2.13369 2.08491 2.06455 2.03206 2.14809 2.10111 2.13432 2.03066 2.11817 2.06988 2.04991 2.16340 2.08474 2.08377 2.11468 2.11161 2.08076 2.09082 2.09211 2.08383 2.10724 2.07320 2.12040 2.08955 2.10369 2.13966 2.03982 2.09320 2.01523 1.98876 1.92184 2.04678 1.65068 1.78681 1.88844 1.97260 1.98246 1.85912 1.86410 1.89008 1.96878 1.89572 1.97325 1.86897 1.88762 1.86385 1.62502 0.01196 -3.06304 -3.13786 0.07032 -0.00429 3.13553 -3.13774 0.00208 -0.01102 3.12149 3.06590 -0.08479 -0.88279 1.56186 -2.72544 2.32793 -1.51060 0.48528 0.00233 -3.13782 -3.12972 0.01331 3.14018 -0.01041 0.00585 -3.13634 -3.13729 0.00371 -0.00342 3.13999 3.13971 -0.00008 -0.00506 3.13831 3.13714 -0.00267 -0.00873 3.14132 3.13103 -0.00211 -3.12450 0.01233 0.00879 -3.13756 -0.00265 3.13435 1.19370 -3.03514 -0.87278 -1.22710 0.82724 2.98960 -3.08500 -1.03066 1.13170 3.02521 -1.18891 0.87650 -0.82659 1.24247 -2.97529 0.95071 3.01977 -1.19800 -0.52440 -2.60574 1.59665 -0.00001 0.00001 0.00000 -0.00009 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00424 -0.00000 -0.00000 0.00104 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00542 -0.00003 0.00001 0.00002 0.00003 0.00013 -0.00016 0.00002 -0.00009 0.00006 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 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0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00009 0.00007 -0.00013 0.00007 -0.00011 -0.00008 -0.00001 0.00008 -0.00005 0.00003 0.00003 -0.00004 -0.00001 0.00006 -0.00001 0.00001 -0.00000 -0.00021 0.00003 -0.00004 0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00010 0.00004 -0.00003 -0.00007 -0.00016 -0.00020 -0.00015 -0.00024 -0.00028 0.00001 -0.00001 0.00008 0.00007 0.00003 -0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00033 0.00021 0.00031 0.00034 0.00021 0.00031 0.00045 0.00033 0.00042 -0.00019 -0.00024 -0.00021 -0.00022 -0.00027 -0.00025 -0.00025 -0.00030 -0.00027 0.00046 0.00040 0.00054 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00007 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00013 0.00003 0.00014 -0.00005 0.00002 0.00010 -0.00005 -0.00004 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00006 0.00002 0.00001 0.00002 0.00032 0.00002 0.00019 0.00002 0.00019 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00017 -0.00015 -0.00020 -0.00012 -0.00015 -0.00002 0.00005 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00007 0.00008 0.00001 0.00006 0.00002 0.00007 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00003 0.00004 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-0.00000 -0.00002 0.00005 0.00003 0.00010 0.00005 0.00003 0.00005 0.00005 0.00008 -0.00004 -0.00002 -0.00006 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00000 -0.00004 -0.00003 -0.00002 0.00010 -0.00004 0.00009 -0.00012 0.00000 0.00034 0.00025 0.00026 0.00038 0.00029 0.00030 0.00046 0.00037 0.00039 -0.00025 -0.00026 -0.00025 -0.00026 -0.00028 -0.00027 -0.00029 -0.00031 -0.00030 0.00044 0.00039 0.00039 2.60499 2.67834 2.05464 2.69614 3.04113 2.67982 2.57562 2.67892 2.67580 2.59155 2.05236 2.05193 2.59380 2.05330 2.66734 2.04812 2.05406 2.48254 3.03163 3.04289 3.04268 2.72145 2.07604 2.07051 2.06994 2.07150 2.07418 2.07155 1.60642 2.13370 2.08490 2.06455 2.03205 2.14804 2.10116 2.13434 2.03062 2.11819 2.06988 2.04989 2.16341 2.08473 2.08377 2.11468 2.11161 2.08075 2.09083 2.09212 2.08382 2.10725 2.07320 2.12041 2.08954 2.10370 2.13966 2.03982 2.09319 2.01524 1.98872 1.92194 2.04679 1.65069 1.78672 1.88846 1.97254 1.98250 1.85906 1.86413 1.89010 1.96875 1.89572 1.97325 1.86898 1.88764 1.86387 1.62512 0.01202 -3.06289 -3.13783 0.07045 -0.00432 3.13550 -3.13775 0.00207 -0.01105 3.12140 3.06576 -0.08497 -0.88307 1.56157 -2.72580 2.32776 -1.51079 0.48503 0.00233 -3.13784 -3.12967 0.01334 3.14028 -0.01037 0.00587 -3.13629 -3.13724 0.00379 -0.00346 3.13997 3.13964 -0.00012 -0.00507 3.13830 3.13710 -0.00271 -0.00875 3.14132 3.13099 -0.00213 -3.12452 0.01243 0.00875 -3.13748 -0.00276 3.13435 1.19404 -3.03490 -0.87252 -1.22672 0.82753 2.98990 -3.08454 -1.03029 1.13209 3.02496 -1.18917 0.87625 -0.82685 1.24219 -2.97556 0.95041 3.01946 -1.19830 -0.52396 -2.60534 1.59705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001348 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.146354e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 26 18 22 27 19 20 21 23 24 25 27 1.3785 1.4173 1.0873 1.4267 1.6093 1.4181 1.363 1.4176 1.416 1.3714 1.0861 1.0858 1.3726 1.0866 1.4115 1.0838 1.087 1.3137 1.6043 1.6102 1.6101 1.4401 1.0986 1.0957 1.0954 1.0962 1.0976 1.0962 0.8501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0042|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-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 = -0.0054 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 122.2516 119.4566 118.2902 116.4284 123.0766 120.3845 122.2878 116.348 121.3621 118.5952 117.4513 123.9534 119.4468 119.3911 121.1622 120.9861 119.2188 119.7951 119.8691 119.3948 120.736 118.7856 121.49 119.7227 120.5328 122.5938 116.8729 119.9315 115.464 113.9476 110.1132 117.2716 94.577 102.3764 108.1994 113.0215 113.5868 106.5196 106.8053 108.2934 112.8025 108.617 113.0587 107.0843 108.1527 106.7908 93.1068 -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 = 0.0|-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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 0.6855 -175.499 -179.7862 4.0292 -0.2458 179.6527 -179.7794 0.1192 -0.6312 178.8481 175.6629 -4.8579 -50.5804 89.488 -156.1564 133.3805 -86.551 27.8045 0.1335 -179.7837 -179.32 0.7628 179.9189 -0.5967 0.335 -179.6991 -179.7536 0.2123 -0.1957 179.908 179.892 -0.0043 -0.29 179.8121 179.7448 -0.1532 -0.5001 179.9843 179.3948 -0.1208 -179.0207 0.7065 0.5037 -179.7691 -0.1517 179.5849 68.3941 -173.9009 -50.0067 -70.3076 47.3974 171.2916 -176.7575 -59.0526 64.8416 173.3318 -68.1196 50.22 -47.3601 71.1886 -170.4718 54.4714 173.02 -68.6403 -30.0458 -149.2976 -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|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.93539999999996 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.1228,.0645,.0003;-2.75,.0645,.0003;-2.0281,1.2896,.0003;-2.746,2.5135,.0006;-4.1674,2.4841,.0008;-4.8389,1.2861,.0005;-4.6836,-.8819,.0002;-2.0232,3.7382,.0007;-4.7146,3.4386,.0009;-5.9385,1.2598,.0006;-.6504,3.7383,.0005;.0656,2.5164,0;-2.5877,4.6827,.001;-.0897,4.6846,.0003;1.1653,2.5428,-.0002;-.6064,1.3191,0;-1.9031,-1.3516,-.0001;-1.9489,-2.3406,1.3199;-2.2923,-3.3107,1.0269;-.9679,-2.4211,1.7394;-2.6162,-1.9312,2.0493;-1.9489,-2.3399,-1.3205;-.9637,-2.439,-1.7262;-2.3146,-3.3033,-1.0324;-2.598,-1.9183,-2.0593;-.4566,-.2781,-.0002;-.4805,-1.1279,-.0002; 0.000000 1.372801 0.000000 2.426696 1.422011 0.000000 2.809503 2.448990 1.418868 0.000000 2.420024 2.804177 2.450175 1.421719 0.000000 1.416027 2.419857 2.810793 2.426253 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2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ 1.99657 0.67789 0.76062 0.73613 0.55702 0.52786 0.21947 0.25301 0.43406 0.00273 0.00534 0.00303 0.01031 0.01440 1.99694 0.67950 0.76621 0.76371 0.51850 0.51237 0.15550 0.15552 0.36841 0.00256 0.00579 0.00444 0.00996 0.00929 1.99657 0.68505 0.70544 0.77610 0.57317 0.39334 0.07210 0.18607 0.39189 0.00388 0.00911 0.00630 0.01978 0.01925 1.99658 0.68166 0.76350 0.75117 0.57396 0.43234 0.15033 0.10062 0.40719 0.00310 0.00722 0.00475 0.01181 0.01386 1.99651 0.67713 0.73788 0.75621 0.57376 0.49479 0.22477 0.24448 0.43541 0.00291 0.00468 0.00392 0.01143 0.01167 1.99657 0.67976 0.74480 0.75942 0.55094 0.50022 0.25725 0.16959 0.42189 0.00280 0.00233 0.00682 0.01322 0.01007 0.53270 0.33411 0.00306 0.00632 0.00265 1.99654 0.68710 0.77045 0.74861 0.52842 0.48658 0.19454 0.25954 0.39389 0.00283 0.00637 0.00308 0.01051 0.01295 0.53085 0.32329 0.00354 0.00587 0.00274 0.53265 0.32106 0.00750 0.00188 0.00259 1.99657 0.67611 0.75940 0.74222 0.57413 0.52038 0.18885 0.24592 0.43916 0.00282 0.00483 0.00301 0.00992 0.01260 1.99630 0.69055 0.75749 0.73772 0.54173 0.42397 0.22516 0.13939 0.36633 0.00365 0.00323 0.01038 0.02210 0.01572 0.53022 0.30579 0.00328 0.00631 0.00234 0.52969 0.30708 0.00345 0.00597 0.00273 0.53435 0.29918 0.00774 0.00131 0.00228 1.99764 0.78678 0.82827 0.91472 0.70217 0.91256 0.34696 0.46787 0.51231 0.00361 0.00639 0.00647 0.01260 0.00799 1.99675 0.52214 0.33815 0.55655 0.59054 0.34715 0.12146 0.14089 0.18323 0.01647 0.00787 0.01350 0.01006 0.01388 1.99658 0.64185 0.68437 0.70887 0.71292 0.63425 0.35651 0.35566 0.36254 0.00826 0.00067 0.00386 0.00323 0.00733 0.51981 0.36074 0.00588 0.00340 0.00294 0.52310 0.36026 0.00414 0.00507 0.00263 0.52311 0.35987 0.00236 0.00339 0.00608 1.99663 0.64463 0.68449 0.69195 0.73023 0.61671 0.34798 0.33616 0.36759 0.00399 0.00328 0.00552 0.00296 0.00737 0.52344 0.36428 0.00403 0.00491 0.00293 0.52019 0.36122 0.00558 0.00295 0.00361 0.52295 0.36406 0.00279 0.00458 0.00457 0.43409 0.36624 0.00154 0.01866 0.00200 0.54522 0.42706 0.00241 0.00628 0.00221 Mulliken charges: 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 C C C C C C H C H H C C H H H N B C H H H C H H H H H -0.198445 0.051307 0.161972 0.101898 -0.175553 -0.115681 0.121164 -0.101418 0.133714 0.134329 -0.175917 0.066284 0.152060 0.151085 0.155139 -0.506349 0.141366 -0.476893 0.107241 0.104798 0.105192 -0.439489 0.100408 0.106446 0.101053 0.177468 0.016821 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.365252 -0.362603 -0.344628 -0.327734 -0.297695 0.005649 0.047466 0.089110 0.149091 0.168610 1.207329 1.332374 1.650204 1.157733 1.238446 1.439465 1.385460 1.422651 1.170720 1.509810 5.036289967356D+02 0.2846 4.1931 0.0213 4.2028 -69.0935 -65.6988 -83.3918 -6.0136 -0.3713 -1.4358 3.6345 7.0292 -10.6637 -6.0136 -0.3713 -1.4358 463.8266 -106.0605 1.0392 155.2201 -35.6096 2.4037 189.7395 -64.2749 -7.3000 -0.4278 -3013.9256 -2066.0632 -303.1685 290.0091 35.1270 247.2955 28.7673 63.5368 53.4761 -853.1508 -670.3292 -483.0448 18.3048 29.6032 140.2390 0 -507.0325185 8.028E-9 0.001329 2.7021619,5.2260707,-7.9282326,-4.4709823,-0.2760621,-1.0674813 C01 [X(C11H14B1N1)] 0.1119823 1.6496851 0.0083811 0.000004845 0.000006041 -0.000001000 0.000008470 0.000003360 -0.000005246 -0.000009246 0.000017229 0.000000737 0.000002637 -0.000000767 -0.000004739 -0.000004744 0.000002473 0.000003440 0.000000887 0.000000248 -0.000001734 -0.000001387 -0.000001917 0.000001489 0.000004855 -0.000007399 0.000002061 0.000000294 0.000001159 -0.000001881 -0.000000997 -0.000000361 -0.000000344 -0.000003157 -0.000003361 -0.000005109 0.000003848 0.000006016 0.000017141 -0.000000316 0.000001682 0.000002028 0.000003316 -0.000000643 0.000000013 -0.000000583 -0.000003319 -0.000001254 -0.000586149 0.004020335 -0.000885146 -0.000970555 -0.000212047 -0.000298024 -0.000000905 0.000014190 0.000009077 -0.000002766 -0.000006780 -0.000000053 -0.000000519 -0.000000864 -0.000005559 -0.000003179 -0.000005408 -0.000006629 0.000004958 0.000002907 -0.000007629 -0.000003599 0.000003967 -0.000000121 0.000000347 0.000001095 0.000003479 -0.000004422 -0.000000744 0.000000715 0.000749866 -0.009221395 0.002677384 0.000808202 0.005384301 -0.001493096 156.93539999999996 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.0669,-.0113,.2829;-2.6934,-.0066,.1662;-2.0734,1.2692,.0132;-2.8203,2.4739,-.0318;-4.2315,2.4019,.0826;-4.8337,1.1799,.2395;-4.5899,-.9566,.4052;-2.1004,3.6827,-.1914;-4.8166,3.3161,.0449;-5.914,1.1185,.3308;-.7318,3.6551,-.2916;-.0701,2.4103,-.2216;-2.6413,4.6242,-.2314;-.1547,4.5642,-.4146;1.0139,2.3569,-.2819;-.7135,1.274,-.0777;-1.8124,-1.352,.1072;-2.1069,-2.424,1.272;-3.1123,-2.8369,1.1122;-1.4153,-3.2737,1.2573;-2.0985,-1.9913,2.2783;-1.59,-1.9229,-1.3818;-.8941,-2.7693,-1.4128;-2.5529,-2.2829,-1.7665;-1.233,-1.1613,-2.0848;-.4887,-.278,.2607;-.4652,-1.0811,.5383; Gaussian 16 GINC-IRENE3394 ZOUBRITL Napht_Me-TS1 prefreq DZ ES64L-G16RevC.01 25-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP Freq # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Pop=(Regular,Orbitals=20) Guess=TCheck Geom=(Check,ReadOptimize) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.93539999999996 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.0669,-.0113,.2829;-2.6934,-.0066,.1662;-2.0734,1.2692,.0132;-2.8203,2.4739,-.0318;-4.2315,2.4019,.0826;-4.8337,1.1799,.2395;-4.5899,-.9566,.4052;-2.1004,3.6827,-.1914;-4.8166,3.3161,.0449;-5.914,1.1185,.3308;-.7318,3.6551,-.2916;-.0701,2.4103,-.2216;-2.6413,4.6242,-.2314;-.1547,4.5642,-.4146;1.0139,2.3569,-.2819;-.7135,1.274,-.0777;-1.8124,-1.352,.1072;-2.1069,-2.424,1.272;-3.1123,-2.8369,1.1122;-1.4153,-3.2737,1.2573;-2.0985,-1.9913,2.2783;-1.59,-1.9229,-1.3818;-.8941,-2.7693,-1.4128;-2.5529,-2.2829,-1.7665;-1.233,-1.1613,-2.0848;-.4887,-.278,.2607;-.4652,-1.0811,.5383; NProcShared=64 Mem=60GB OldChk=Napht_Me-TS1_init_DZ.chk Chk=Napht_Me-TS1_prefreq_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,10=4,29=6002,30=1,38=1/1,3 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/28=1,96=20/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/6=300,10=4,30=1/3 99//99 Napht_Me-TS1 prefreq DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Napht_Me-TS1_prefreq_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 22 27 19 20 21 23 24 25 27 1.3785 1.4173 1.0873 1.4267 1.6093 1.4181 1.363 1.4176 1.416 1.3714 1.0861 1.0858 1.3726 1.0866 1.4115 1.0838 1.087 1.3137 1.6102 1.6101 1.4401 1.0986 1.0957 1.0954 1.0962 1.0976 1.0962 0.8501 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 122.2516 119.4566 118.2902 116.4284 123.0766 120.3845 122.2878 116.348 121.3621 118.5952 117.4513 123.9534 119.4468 119.3911 121.1622 120.9861 119.2188 119.7951 119.8691 119.3948 120.736 118.7856 121.49 119.7227 120.5328 122.5938 116.8729 119.9315 115.464 113.9476 110.1132 117.2716 94.577 102.3764 108.1994 113.0215 113.5868 106.5196 106.8053 108.2934 112.8025 108.617 113.0587 107.0843 108.1527 106.7908 93.1068 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 26 0.6855 -175.499 -179.7862 4.0292 -0.2458 179.6527 -179.7794 0.1192 -0.6312 178.8481 175.6629 -4.8579 -50.5804 89.488 -156.1564 133.3805 -86.551 27.8045 0.1335 -179.7837 -179.32 0.7628 179.9189 -0.5967 0.335 -179.6991 -179.7536 0.2123 -0.1957 179.908 179.892 -0.0043 -0.29 179.8121 179.7448 -0.1532 -0.5001 179.9843 179.3948 -0.1208 -179.0207 0.7065 0.5037 -179.7691 -0.1517 179.5849 68.3941 -173.9009 -50.0067 -70.3076 47.3974 171.2916 -176.7575 -59.0526 64.8416 173.3318 -68.1196 50.22 -47.3601 71.1886 -170.4718 54.4714 173.02 -68.6403 -30.0458 -149.2976 91.4815 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|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. -0.01049 0.00094 0.00183 0.00211 0.01066 0.01467 0.01560 0.01706 0.01866 0.02005 0.02053 0.02210 0.02437 0.02575 0.02637 0.02664 0.02847 0.03000 0.03263 0.03504 0.03795 0.03902 0.04075 0.04156 0.04653 0.06230 0.07832 0.09201 0.10515 0.10917 0.11058 0.11133 0.11384 0.11656 0.12022 0.12156 0.12431 0.12664 0.13291 0.13387 0.14682 0.15740 0.18272 0.19002 0.19796 0.20241 0.20824 0.21962 0.22761 0.23958 0.24443 0.27127 0.29595 0.33528 0.33738 0.33894 0.34073 0.34321 0.34410 0.34537 0.36197 0.36288 0.36536 0.36649 0.36708 0.37177 0.40881 0.41297 0.44765 0.45590 0.50394 0.52110 0.54062 0.58595 0.64789 Angle between NR and scaled steps= 52.42 degrees. Angle between quadratic step and forces= 47.75 degrees. 1 2 3 4 0.07924447 0.00249381 0.00000634 0.00000000 0.00167261 0.00010194 0.00010185 0.00010185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.60500 2.67834 2.05464 2.69615 3.04113 2.67983 2.57562 2.67890 2.67580 2.59154 2.05236 2.05193 2.59380 2.05330 2.66734 2.04812 2.05406 2.48254 3.04286 3.04269 2.72145 2.07604 2.07051 2.06995 2.07151 2.07420 2.07155 1.60642 2.13369 2.08491 2.06455 2.03206 2.14809 2.10111 2.13432 2.03066 2.11817 2.06988 2.04991 2.16340 2.08474 2.08377 2.11468 2.11161 2.08076 2.09082 2.09211 2.08383 2.10724 2.07320 2.12040 2.08955 2.10369 2.13966 2.03982 2.09320 2.01523 1.98876 1.92184 2.04678 1.65068 1.78681 1.88844 1.97260 1.98246 1.85912 1.86410 1.89008 1.96878 1.89572 1.97325 1.86897 1.88762 1.86385 1.62502 0.01196 -3.06304 -3.13786 0.07032 -0.00429 3.13553 -3.13774 0.00208 -0.01102 3.12149 3.06590 -0.08479 -0.88279 1.56186 -2.72544 2.32793 -1.51060 0.48528 0.00233 -3.13782 -3.12972 0.01331 3.14018 -0.01041 0.00585 -3.13634 -3.13729 0.00371 -0.00342 3.13999 3.13971 -0.00008 -0.00506 3.13831 3.13714 -0.00267 -0.00873 3.14132 3.13103 -0.00211 -3.12450 0.01233 0.00879 -3.13756 -0.00265 3.13435 1.19370 -3.03514 -0.87278 -1.22710 0.82724 2.98960 -3.08500 -1.03066 1.13170 3.02521 -1.18891 0.87650 -0.82659 1.24247 -2.97529 0.95071 3.01977 -1.19800 -0.52440 -2.60574 1.59665 0.00050 -0.00061 0.00000 0.00459 0.00366 0.00146 0.00013 -0.00055 0.00017 -0.00115 0.00000 0.00000 -0.00066 0.00000 -0.00083 0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00109 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00961 0.00184 -0.00092 -0.00092 -0.00191 -0.00723 0.00913 -0.00106 0.00399 -0.00293 0.00093 0.00101 -0.00194 0.00011 -0.00006 -0.00006 0.00009 -0.00005 -0.00004 0.00045 -0.00022 -0.00022 -0.00056 0.00028 0.00028 0.00002 -0.00004 0.00002 0.00207 -0.00082 -0.00063 0.00291 0.00092 -0.00156 -0.00051 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00015 -0.00033 -0.00000 -0.00018 0.00002 0.00007 -0.00012 -0.00008 0.00016 0.00039 -0.00032 -0.00009 0.00040 0.00010 0.00099 0.00065 0.00035 0.00124 -0.00003 0.00006 -0.00031 -0.00022 -0.00004 0.00020 -0.00009 0.00001 -0.00018 -0.00008 0.00009 0.00002 0.00018 0.00011 0.00009 0.00004 -0.00001 -0.00006 0.00003 -0.00003 0.00010 0.00004 -0.00006 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00106 -0.00106 -0.00106 -0.00009 -0.00009 -0.00009 0.00116 0.00115 0.00115 0.00130 0.00130 0.00130 0.00026 0.00025 0.00025 -0.00156 -0.00156 -0.00156 -0.00071 0.00005 -0.00033 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 0.00000 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 0.00204 -0.00441 0.00039 0.01050 0.00104 0.00881 0.00583 -0.00040 0.00095 -0.00372 0.00055 -0.00010 -0.00621 0.00033 0.00366 0.00075 0.00227 -0.00226 -0.00984 -0.01230 0.10371 -0.00246 -0.00033 -0.00105 -0.00006 -0.00136 -0.00190 -0.19396 0.00626 -0.00184 -0.00440 0.00924 -0.06926 0.05983 -0.02419 0.02523 -0.00099 0.01384 0.00686 -0.02071 0.00292 -0.00229 -0.00063 -0.00801 0.00279 0.00522 -0.00329 -0.00092 0.00421 -0.00610 0.00212 0.00400 -0.01279 0.01879 -0.00599 -0.01517 0.00042 0.00067 0.04373 0.01095 -0.05421 -0.00709 -0.01940 0.00863 0.00423 0.00144 0.00341 0.00115 0.01055 -0.01718 -0.00135 0.00173 0.00198 0.00414 -0.10763 -0.00434 -0.00339 -0.00170 -0.00076 0.00021 0.00196 -0.00240 -0.00065 0.00518 0.01091 -0.00093 0.00479 -0.01629 0.00346 0.02358 -0.01320 0.00656 0.02667 -0.00164 0.00005 -0.00778 -0.00609 -0.00104 0.00450 -0.00282 -0.00043 -0.00459 -0.00221 0.00282 0.00081 0.00457 0.00257 0.00357 0.00182 0.00114 -0.00062 0.00200 -0.00145 0.00402 0.00057 -0.00473 -0.00384 -0.00135 -0.00046 0.00062 0.00147 -0.00155 -0.00729 0.00468 -0.01758 -0.02332 -0.01135 0.01840 0.01267 0.02464 0.01545 0.01268 0.00559 0.03105 0.02829 0.02120 -0.03296 -0.03572 -0.04281 0.00782 0.01956 0.02568 0.00203 -0.00443 0.00039 0.01052 0.00104 0.00883 0.00584 -0.00040 0.00094 -0.00374 0.00055 -0.00010 -0.00621 0.00033 0.00367 0.00075 0.00227 -0.00225 -0.00984 -0.01230 0.10371 -0.00246 -0.00033 -0.00105 -0.00006 -0.00136 -0.00190 -0.19396 0.00623 -0.00182 -0.00439 0.00926 -0.06927 0.05981 -0.02416 0.02521 -0.00102 0.01387 0.00683 -0.02071 0.00290 -0.00228 -0.00062 -0.00806 0.00282 0.00524 -0.00330 -0.00091 0.00422 -0.00610 0.00212 0.00400 -0.01280 0.01881 -0.00600 -0.01514 0.00072 0.00047 0.04359 0.01065 -0.05403 -0.00719 -0.01939 0.00861 0.00419 0.00148 0.00340 0.00109 0.01056 -0.01719 -0.00139 0.00177 0.00195 0.00409 -0.10763 -0.00433 -0.00353 -0.00168 -0.00088 0.00015 0.00194 -0.00248 -0.00068 0.00517 0.01095 -0.00103 0.00476 -0.01634 0.00324 0.02372 -0.01316 0.00641 0.02690 -0.00168 0.00003 -0.00780 -0.00609 -0.00118 0.00450 -0.00277 -0.00041 -0.00454 -0.00219 0.00278 0.00080 0.00452 0.00254 0.00358 0.00177 0.00118 -0.00062 0.00199 -0.00145 0.00400 0.00056 -0.00473 -0.00382 -0.00136 -0.00045 0.00059 0.00145 -0.00164 -0.00741 0.00460 -0.01763 -0.02340 -0.01139 0.01856 0.01279 0.02480 0.01536 0.01255 0.00549 0.03113 0.02831 0.02126 -0.03288 -0.03569 -0.04275 0.00738 0.02026 0.02541 2.60703 2.67391 2.05502 2.70666 3.04216 2.68866 2.58146 2.67850 2.67674 2.58780 2.05291 2.05182 2.58759 2.05363 2.67101 2.04887 2.05633 2.48029 3.03302 3.03038 2.82515 2.07358 2.07018 2.06891 2.07145 2.07284 2.06965 1.41246 2.13992 2.08309 2.06016 2.04132 2.07882 2.16091 2.11017 2.05586 2.11715 2.08375 2.05674 2.14269 2.08763 2.08149 2.11406 2.10355 2.08358 2.09606 2.08881 2.08292 2.11146 2.06710 2.12252 2.09355 2.09090 2.15847 2.03381 2.07806 2.01595 1.98923 1.96543 2.05742 1.59665 1.77961 1.86905 1.98121 1.98665 1.86059 1.86751 1.89116 1.97934 1.87854 1.97185 1.87075 1.88957 1.86794 1.51739 0.00763 -3.06656 -3.13954 0.06944 -0.00414 3.13747 -3.14022 0.00140 -0.00585 3.13244 3.06487 -0.08003 -0.89913 1.56510 -2.70172 2.31477 -1.50419 0.51218 0.00065 -3.13779 -3.13753 0.00722 3.13899 -0.00591 0.00308 -3.13676 3.14135 0.00152 -0.00063 3.14079 -3.13896 0.00247 -0.00148 3.14009 3.13832 -0.00330 -0.00673 3.13987 3.13503 -0.00155 -3.12923 0.00851 0.00743 -3.13801 -0.00206 3.13580 1.19207 -3.04255 -0.86818 -1.24473 0.80384 2.97821 -3.06644 -1.01787 1.15650 3.04057 -1.17637 0.88200 -0.79546 1.27079 -2.95403 0.91782 2.98408 -1.24075 -0.51702 -2.58548 1.62207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.009607 0.001575 0.482696 0.079399 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.715316e-03 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 27 27 27 1.00e+00 60 F 0.000000 1.378505 0.000000 2.384659 1.426740 0.000000 2.798055 2.491619 1.418107 0.000000 2.427100 2.858989 2.438240 1.417613 0.000000 1.417314 2.448321 2.771016 2.408696 1.371386 0.000000 1.087266 2.134605 3.382455 3.884691 3.392999 2.156757 0.000000 4.211608 3.753735 2.422262 1.415971 2.501366 3.731042 5.298764 0.000000 3.419108 3.945037 3.422820 2.168026 1.086060 2.145145 4.293899 2.750952 0.000000 2.165708 3.415436 3.856615 3.396943 2.130632 1.085832 2.462675 4.625037 2.472965 0.000000 4.989561 4.179197 2.754131 2.413460 3.736085 4.820241 6.053009 1.372579 4.112630 5.803177 0.000000 4.700323 3.587938 2.317392 2.757480 4.172474 4.941507 5.670772 2.396273 4.839479 6.010369 1.411495 0.000000 4.876978 4.648170 3.411481 2.167000 2.750613 4.109980 5.945445 1.086559 2.553302 4.828727 2.142202 3.393025 0.000000 6.060317 5.260694 3.836853 3.409054 4.641428 5.811619 7.129040 2.147733 4.847892 6.752623 1.083817 2.164241 2.494053 0.000000 5.633985 4.419355 3.286545 3.844105 5.258176 5.987614 6.546304 3.385949 5.917849 7.064272 2.175473 1.086960 4.301556 2.501083 0.000000 3.609356 2.370518 1.362962 2.424985 3.697855 4.133495 4.498391 2.781801 4.584833 5.218812 2.390789 1.313705 3.868353 3.354330 2.048951 0.000000 2.628983 1.609294 2.635924 3.958904 4.465981 3.944218 2.821356 5.051803 5.551665 4.793410 5.137919 4.159151 6.042970 6.166229 4.679235 2.852660 0.000000 3.262144 2.722288 3.902080 5.118448 5.405424 4.635736 3.011683 6.279649 6.465121 5.284832 6.425892 5.454367 7.226615 7.449289 5.917035 4.175962 1.610214 0.000000 3.095639 3.013444 4.375778 5.440411 5.455057 4.456367 2.493693 6.725193 6.473255 4.909666 7.055754 6.210217 7.595735 8.115124 6.778230 4.906056 2.214651 1.098592 0.000000 4.315571 3.673957 4.755980 6.055618 6.443889 5.705806 4.021621 7.138603 7.514295 6.355174 7.132653 6.025298 8.129979 8.112802 6.322463 4.791246 2.274465 1.095665 1.758383 0.000000 3.431736 2.958698 3.970217 5.078904 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3.588260 2.223367 2.228600 3.618693 4.606770 4.583170 4.159543 4.299913 5.629843 5.602596 3.979131 2.763082 5.376590 4.900487 3.081352 1.604270 1.711521 2.871753 3.762518 3.290292 3.098013 2.572275 3.028446 3.520007 2.614495 0.000000 3.765909 2.501545 2.895913 4.302272 5.150148 4.928012 4.128727 5.089249 6.205936 5.879652 4.815794 3.594934 6.154579 5.733647 3.831525 2.446964 1.440128 2.244293 3.227872 2.495371 2.554150 2.379168 2.615411 3.333858 2.734284 0.850080 0.000000 1.2299061 0.6724642 0.4822841 1 -507.032518451 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=1094343007. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.13D-14 1.19D-09 XBig12= 9.98D+01 5.23D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 7.72D+00 4.10D-01. 81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 1.27D-01 6.12D-02. 81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 1.04D-03 3.18D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 4.48D-06 2.41D-04. 81 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 1.65D-08 1.21D-05. 63 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 6.97D-11 8.06D-07. 12 vectors produced by pass 7 Test12= 1.13D-14 1.19D-09 XBig12= 2.71D-13 4.34D-08. 3 vectors produced by pass 8 Test12= 1.13D-14 1.19D-09 XBig12= 1.10D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 564 with 84 vectors. Isotropic polarizability for W= 0.000000 156.57 Bohr**3. 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0.00026 0.00054 -0.00015 0.00061 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ 1.99657 0.67789 0.76062 0.73613 0.55702 0.52786 0.21947 0.25301 0.43406 0.00273 0.00534 0.00303 0.01031 0.01440 1.99694 0.67950 0.76621 0.76371 0.51850 0.51237 0.15550 0.15552 0.36841 0.00256 0.00579 0.00444 0.00996 0.00929 1.99657 0.68505 0.70544 0.77610 0.57317 0.39334 0.07210 0.18607 0.39189 0.00388 0.00911 0.00630 0.01978 0.01925 1.99658 0.68166 0.76350 0.75117 0.57396 0.43234 0.15033 0.10062 0.40719 0.00310 0.00722 0.00475 0.01181 0.01386 1.99651 0.67713 0.73788 0.75621 0.57376 0.49479 0.22477 0.24448 0.43541 0.00291 0.00468 0.00392 0.01143 0.01167 1.99657 0.67976 0.74480 0.75942 0.55094 0.50022 0.25725 0.16959 0.42189 0.00280 0.00233 0.00682 0.01322 0.01007 0.53270 0.33411 0.00306 0.00632 0.00265 1.99654 0.68710 0.77045 0.74861 0.52842 0.48658 0.19454 0.25954 0.39389 0.00283 0.00637 0.00308 0.01051 0.01295 0.53085 0.32329 0.00354 0.00587 0.00274 0.53265 0.32106 0.00750 0.00188 0.00259 1.99657 0.67611 0.75940 0.74222 0.57413 0.52038 0.18885 0.24592 0.43916 0.00282 0.00483 0.00301 0.00992 0.01260 1.99630 0.69055 0.75749 0.73772 0.54173 0.42397 0.22516 0.13939 0.36633 0.00365 0.00323 0.01038 0.02210 0.01572 0.53022 0.30579 0.00328 0.00631 0.00234 0.52969 0.30708 0.00345 0.00597 0.00273 0.53435 0.29918 0.00774 0.00131 0.00228 1.99764 0.78678 0.82827 0.91472 0.70217 0.91256 0.34696 0.46787 0.51231 0.00361 0.00639 0.00647 0.01260 0.00799 1.99675 0.52214 0.33815 0.55655 0.59054 0.34715 0.12146 0.14089 0.18323 0.01647 0.00787 0.01350 0.01006 0.01388 1.99658 0.64185 0.68437 0.70887 0.71292 0.63425 0.35651 0.35566 0.36254 0.00826 0.00067 0.00386 0.00323 0.00733 0.51981 0.36074 0.00588 0.00340 0.00294 0.52310 0.36026 0.00414 0.00507 0.00263 0.52311 0.35987 0.00236 0.00339 0.00608 1.99663 0.64463 0.68449 0.69195 0.73023 0.61671 0.34798 0.33616 0.36759 0.00399 0.00328 0.00552 0.00296 0.00737 0.52344 0.36428 0.00403 0.00491 0.00293 0.52019 0.36122 0.00558 0.00295 0.00361 0.52295 0.36406 0.00279 0.00458 0.00457 0.43409 0.36624 0.00154 0.01866 0.00200 0.54522 0.42706 0.00241 0.00628 0.00221 Mulliken charges: 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 C C C C C C H C H H C C H H H N B C H H H C H H H H H -0.198444 0.051307 0.161972 0.101899 -0.175554 -0.115681 0.121164 -0.101417 0.133714 0.134329 -0.175917 0.066285 0.152060 0.151085 0.155139 -0.506351 0.141366 -0.476893 0.107241 0.104798 0.105192 -0.439489 0.100408 0.106446 0.101053 0.177468 0.016821 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 22 C C C C C C C C C N B C C -0.077281 0.051307 0.161972 0.101899 -0.041840 0.018648 0.050643 -0.024832 0.221424 -0.328883 0.158188 -0.159661 -0.131582 0.00000 189.064 14.553 203.580 -11.163 -11.798 77.070 195.332 14.708 189.504 -9.651 -10.947 82.465 -194.8118 -11.4807 -9.4985 -6.6435 -0.0009 -0.0007 -0.0003 48.5524 100.1937 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 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|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 -194.7688 48.4331 100.1867 173.5603 177.1880 198.0838 206.3188 234.3392 254.4700 310.3361 416.5104 443.2175 460.4607 479.0188 489.3962 550.4467 581.1193 583.3603 655.8686 675.2059 677.2053 758.5255 786.9950 819.5747 825.0599 829.8269 851.3710 857.2825 879.1005 883.1935 945.5661 984.9495 989.9987 1006.4271 1012.3076 1024.2182 1069.7581 1089.9252 1099.2732 1126.3795 1132.0998 1171.8141 1203.6332 1252.1230 1282.8120 1286.4368 1349.0897 1353.1886 1367.7269 1422.2640 1454.5503 1475.5551 1483.7607 1489.7000 1495.2857 1502.5398 1522.6173 1567.3090 1605.2585 1669.9002 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SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.93539999999996 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1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Napht_Me-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Napht_Me-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 39 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06979 0.00018 0.00194 0.00224 0.01384 0.01483 0.01709 0.01735 0.01869 0.02023 0.02135 0.02213 0.02443 0.02602 0.02635 0.02666 0.02875 0.03008 0.03223 0.03679 0.03843 0.03913 0.04071 0.04163 0.05438 0.06947 0.07857 0.09182 0.10886 0.11058 0.11103 0.11202 0.11390 0.11844 0.12099 0.12313 0.12445 0.12684 0.13368 0.13669 0.15951 0.17866 0.18499 0.19400 0.20207 0.20563 0.20899 0.22211 0.22775 0.24266 0.24514 0.28560 0.29605 0.33538 0.33739 0.33896 0.34075 0.34361 0.34471 0.35890 0.36226 0.36338 0.36552 0.36686 0.37029 0.37514 0.40928 0.41421 0.44884 0.49894 0.50679 0.52191 0.55602 0.59777 0.75584 4.421110006e-11 0.00000000e+00 Linear search 1 2 0.00019976 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.60640 2.67819 2.05493 2.69223 3.05114 2.67846 2.57195 2.67727 2.67533 2.59357 2.05185 2.05202 2.59701 2.05318 2.66392 2.04756 2.05227 2.48300 3.05030 3.05182 2.62300 2.07643 2.07162 2.07147 2.07197 2.07569 2.07226 1.70992 2.13582 2.08253 2.06483 2.02028 2.15775 2.10489 2.14929 2.02462 2.10927 2.06392 2.04741 2.17185 2.08103 2.08609 2.11607 2.11602 2.07901 2.08815 2.09702 2.08282 2.10334 2.07563 2.11968 2.08787 2.11543 2.12422 2.04354 2.11279 1.98829 1.97574 1.92092 2.03707 1.73964 1.76809 1.90319 1.96614 1.97749 1.86347 1.86271 1.88469 1.96558 1.90397 1.97549 1.86664 1.88374 1.86259 1.77609 0.00363 -3.11356 -3.14100 0.02500 -0.00112 3.13958 -3.13971 0.00099 -0.00342 3.13523 3.11457 -0.02997 -1.08759 1.29455 -3.02418 2.07954 -1.82151 0.14295 0.00065 -3.14045 -3.13785 0.00424 3.14145 -0.00302 0.00204 -3.13949 -3.14009 0.00157 -0.00104 3.14130 3.14109 0.00024 -0.00187 3.14062 3.13966 -0.00104 -0.00322 -3.14153 3.13762 -0.00070 -3.13496 0.00466 0.00341 -3.14014 -0.00152 3.13819 1.14639 -3.07127 -0.92525 -1.20788 0.85765 3.00367 -3.09219 -1.02667 1.11935 3.06121 -1.15232 0.91845 -0.86224 1.20741 -3.00501 1.00535 3.07500 -1.13742 -0.16034 -2.25490 1.93488 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 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 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 0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00003 -0.00008 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00010 -0.00001 -0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00010 0.00011 -0.00025 -0.00018 -0.00026 -0.00033 -0.00026 -0.00034 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00007 0.00007 0.00007 -0.00002 -0.00002 -0.00001 0.00006 0.00006 0.00006 0.00013 0.00013 0.00013 0.00018 0.00018 0.00019 0.00017 0.00017 0.00018 0.00028 0.00029 0.00029 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 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 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 0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00003 -0.00008 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00010 -0.00001 -0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00010 0.00011 -0.00025 -0.00018 -0.00026 -0.00033 -0.00026 -0.00034 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00007 0.00007 0.00007 -0.00002 -0.00002 -0.00001 0.00006 0.00006 0.00006 0.00013 0.00013 0.00013 0.00018 0.00018 0.00019 0.00017 0.00017 0.00018 0.00028 0.00029 0.00029 2.60640 2.67819 2.05493 2.69224 3.05113 2.67846 2.57195 2.67727 2.67533 2.59357 2.05185 2.05202 2.59701 2.05318 2.66392 2.04756 2.05227 2.48300 3.05029 3.05182 2.62307 2.07643 2.07162 2.07147 2.07196 2.07569 2.07226 1.70992 2.13583 2.08253 2.06482 2.02028 2.15772 2.10493 2.14928 2.02463 2.10927 2.06393 2.04741 2.17185 2.08103 2.08609 2.11607 2.11602 2.07901 2.08815 2.09703 2.08282 2.10334 2.07563 2.11968 2.08787 2.11543 2.12422 2.04354 2.11280 1.98828 1.97580 1.92090 2.03709 1.73967 1.76801 1.90319 1.96613 1.97749 1.86348 1.86271 1.88469 1.96556 1.90399 1.97549 1.86664 1.88374 1.86258 1.77611 0.00360 -3.11366 -3.14101 0.02491 -0.00112 3.13959 -3.13972 0.00099 -0.00338 3.13527 3.11468 -0.02986 -1.08784 1.29437 -3.02444 2.07921 -1.82177 0.14261 0.00064 -3.14045 -3.13788 0.00422 3.14145 -0.00301 0.00203 -3.13950 -3.14011 0.00155 -0.00103 3.14131 3.14111 0.00026 -0.00185 3.14063 3.13967 -0.00103 -0.00322 -3.14154 3.13762 -0.00070 -3.13498 0.00466 0.00340 -3.14015 -0.00151 3.13820 1.14646 -3.07120 -0.92518 -1.20790 0.85763 3.00365 -3.09214 -1.02661 1.11941 3.06134 -1.15219 0.91858 -0.86206 1.20760 -3.00482 1.00552 3.07518 -1.13724 -0.16006 -2.25461 1.93517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000746 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.290282e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 22 27 19 20 21 23 24 25 27 1.3792 1.4172 1.0874 1.4247 1.6146 1.4174 1.361 1.4167 1.4157 1.3725 1.0858 1.0859 1.3743 1.0865 1.4097 1.0835 1.086 1.3139 1.6141 1.615 1.388 1.0988 1.0963 1.0962 1.0964 1.0984 1.0966 0.9049 -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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 122.3736 119.3203 118.3059 115.7535 123.6302 120.6015 123.1452 116.002 120.8525 118.2539 117.308 124.438 119.2342 119.5241 121.2417 121.2392 119.1186 119.6422 120.1507 119.337 120.5123 118.925 121.4484 119.6263 121.205 121.7089 117.086 121.0542 113.9208 113.2018 110.0608 116.7157 99.6743 101.3043 109.0446 112.6516 113.3019 106.7692 106.7253 107.9846 112.6195 109.0897 113.1871 106.9509 107.9302 106.7185 101.7625 -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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 0.208 -178.394 -179.9658 1.4322 -0.0643 179.8848 -179.8922 0.057 -0.1957 179.6353 178.4519 -1.7171 -62.3142 74.1724 -173.2727 119.1487 -104.3647 8.1902 0.0372 -179.9343 -179.7858 0.2427 179.9919 -0.173 0.1171 -179.8794 -179.9137 0.0899 -0.0595 179.9834 179.9709 0.0138 -0.1071 179.9441 179.8893 -0.0596 -0.1843 -179.9966 179.7723 -0.04 -179.6202 0.2673 0.1955 -179.917 -0.0869 179.805 65.6833 -175.9709 -53.013 -69.2063 49.1396 172.0975 -177.1696 -58.8237 64.1342 175.3945 -66.023 52.623 -49.4029 69.1796 -172.1744 57.6023 176.1848 -65.1692 -9.1867 -129.196 -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|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 27 27 27 1.00e+00 60 F 0.000000 1.378505 0.000000 2.384659 1.426740 0.000000 2.798055 2.491619 1.418107 0.000000 2.427100 2.858989 2.438240 1.417613 0.000000 1.417314 2.448321 2.771016 2.408696 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4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ 1.99656 0.67799 0.76182 0.73741 0.55477 0.52988 0.22018 0.25085 0.43379 0.00273 0.00514 0.00287 0.01040 0.01459 1.99691 0.68132 0.76934 0.76538 0.50871 0.51209 0.15906 0.15595 0.36650 0.00249 0.00575 0.00456 0.01037 0.00917 1.99655 0.68570 0.70181 0.78297 0.57308 0.39162 0.06978 0.18264 0.39397 0.00382 0.00912 0.00643 0.02056 0.01851 1.99659 0.68190 0.76606 0.75075 0.57250 0.43196 0.15323 0.09458 0.40937 0.00301 0.00742 0.00455 0.01177 0.01413 1.99651 0.67667 0.73755 0.75766 0.57417 0.49478 0.22349 0.24351 0.43993 0.00279 0.00456 0.00391 0.01156 0.01169 1.99657 0.68034 0.74678 0.76124 0.54533 0.50060 0.25630 0.16764 0.42203 0.00273 0.00219 0.00693 0.01334 0.01013 0.53268 0.33099 0.00306 0.00635 0.00257 1.99654 0.68807 0.77147 0.75209 0.52165 0.48671 0.19209 0.25904 0.39185 0.00272 0.00640 0.00304 0.01065 0.01294 0.53063 0.32176 0.00356 0.00584 0.00277 0.53259 0.31955 0.00754 0.00188 0.00253 1.99657 0.67590 0.75963 0.74333 0.57399 0.52251 0.18706 0.24739 0.44107 0.00283 0.00468 0.00293 0.00992 0.01271 1.99629 0.69121 0.76098 0.73796 0.53991 0.41856 0.22477 0.12956 0.36312 0.00353 0.00320 0.01065 0.02137 0.01604 0.52987 0.30163 0.00325 0.00636 0.00230 0.52916 0.30207 0.00346 0.00604 0.00267 0.53289 0.28937 0.00782 0.00131 0.00228 1.99759 0.78392 0.83294 0.90762 0.72426 0.90933 0.35047 0.44916 0.52928 0.00325 0.00675 0.00589 0.01275 0.00820 1.99673 0.51591 0.36143 0.54356 0.59617 0.31926 0.11049 0.14251 0.19198 0.01768 0.00533 0.01348 0.00945 0.01435 1.99658 0.64381 0.68092 0.70094 0.71904 0.62731 0.34841 0.34663 0.37299 0.00728 0.00069 0.00480 0.00352 0.00727 0.52083 0.36978 0.00596 0.00321 0.00297 0.52365 0.36680 0.00401 0.00507 0.00277 0.52384 0.36861 0.00245 0.00373 0.00568 1.99660 0.64470 0.68100 0.69461 0.72509 0.62184 0.34619 0.33867 0.37487 0.00562 0.00169 0.00558 0.00338 0.00723 0.52372 0.36766 0.00399 0.00500 0.00287 0.52093 0.36915 0.00587 0.00307 0.00317 0.52387 0.37093 0.00258 0.00411 0.00521 0.41493 0.32859 0.00163 0.02531 0.00108 0.55334 0.48686 0.00278 0.00613 0.00122 Mulliken charges: 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 C C C C C C H C H H C C H H H N B C H H H C H H H H H -0.198964 0.052405 0.163438 0.102184 -0.178788 -0.112155 0.124353 -0.095275 0.135430 0.135912 -0.180531 0.082850 0.156590 0.156604 0.166323 -0.521415 0.161653 -0.460183 0.097253 0.097691 0.095681 -0.447069 0.096762 0.097814 0.093307 0.228461 -0.050332 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.358741 -0.355883 -0.342312 -0.331774 -0.297761 -0.000033 0.043340 0.086792 0.153155 0.163202 1.174318 1.355292 1.516463 1.158171 1.242530 1.453302 1.387836 1.422598 1.173984 1.567556 5.036251074485D+02 0.4729 5.4865 -0.0437 5.5070 -68.7881 -65.4063 -84.2081 -7.3996 -0.0906 -0.4313 4.0127 7.3945 -11.4073 -7.3996 -0.0906 -0.4313 460.2663 -95.0278 0.0086 155.4309 -31.6302 0.5755 191.3004 -62.2477 -2.8926 -0.1204 -2983.7639 -2051.5703 -304.6024 275.4784 11.8776 229.0571 9.3155 20.7857 17.6834 -851.2246 -674.3226 -490.4993 5.8195 10.3559 133.6137 0 -507.0312835 4.293E-9 1.942E-6 2.9833708,5.4976438,-8.4810146,-5.5013977,-0.067395,-0.3206713 C01[X(C11H14B1N1)] 0.1860457 2.1585667 -0.0172046 0.000000167 -0.000000533 0.000000054 0.000001606 -0.000000464 0.000002475 0.000000473 -0.000000900 -0.000000315 -0.000000113 -0.000000397 -0.000000382 -0.000000919 -0.000000781 0.000000089 -0.000000266 -0.000000230 0.000001006 0.000000444 -0.000000533 0.000001592 -0.000001163 -0.000000188 -0.000001467 -0.000000748 -0.000000626 0.000000007 -0.000000115 -0.000000915 0.000001302 -0.000000329 -0.000000159 -0.000002872 -0.000000398 0.000001367 -0.000001375 -0.000001084 -0.000000260 -0.000001466 -0.000001117 0.000000436 -0.000002855 -0.000000595 0.000000894 -0.000002084 0.000000662 0.000002322 0.000000753 -0.000009332 -0.000001920 0.000002265 0.000002575 0.000000728 0.000001231 0.000001277 0.000000405 0.000001862 0.000001679 0.000000910 0.000000649 0.000001063 0.000001575 0.000001063 0.000003717 -0.000001598 0.000000686 -0.000000334 -0.000000495 0.000001845 0.000000144 -0.000000365 0.000001172 -0.000000356 -0.000000486 0.000000085 -0.000002365 0.000004391 -0.000006568 0.000005425 -0.000002181 0.000001246 156.93539999999996 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.0611,-.0288,.0947;-2.6823,-.0168,.0589;-2.0756,1.2712,.0079;-2.819,2.4779,-.0101;-4.2329,2.3951,.025;-4.831,1.161,.0775;-4.5844,-.9811,.1348;-2.089,3.6897,-.0631;-4.8227,3.3066,.0101;-5.9142,1.0899,.1056;-.7152,3.6673,-.0937;-.0529,2.4232,-.0673;-2.6258,4.6343,-.0786;-.1357,4.5819,-.1342;1.0313,2.3624,-.0838;-.715,1.2892,-.0198;-1.7767,-1.3533,.0395;-1.9429,-2.2757,1.3536;-2.9668,-2.6733,1.3854;-1.2681,-3.1397,1.3511;-1.788,-1.7279,2.2903;-1.7918,-2.1114,-1.3864;-1.1119,-2.9712,-1.4141;-2.8026,-2.4962,-1.578;-1.5397,-1.4544,-2.2274;-.4591,-.1202,.0693;-.4342,-1.0205,.1564; Gaussian 16 GINC-IRENE3394 ZOUBRITL Napht_Me-TS1 DZ ES64L-G16RevC.01 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 0 0 0 0 0 0 0 0 0 156.93539999999996 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.0611,-.0288,.0947;-2.6823,-.0168,.0589;-2.0756,1.2712,.0079;-2.819,2.4779,-.0101;-4.2329,2.3951,.025;-4.831,1.161,.0775;-4.5844,-.9811,.1348;-2.089,3.6897,-.0631;-4.8227,3.3066,.0101;-5.9142,1.0899,.1056;-.7152,3.6673,-.0936;-.0529,2.4232,-.0673;-2.6258,4.6343,-.0786;-.1357,4.5819,-.1342;1.0313,2.3624,-.0838;-.715,1.2892,-.0198;-1.7767,-1.3533,.0395;-1.9429,-2.2757,1.3536;-2.9668,-2.6733,1.3854;-1.2681,-3.1397,1.3511;-1.788,-1.7279,2.2903;-1.7918,-2.1114,-1.3864;-1.1119,-2.9712,-1.4141;-2.8026,-2.4962,-1.578;-1.5397,-1.4544,-2.2274;-.4591,-.1202,.0693;-.4342,-1.0205,.1564; Napht_Me-TS1 DZ 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 22 27 19 20 21 23 24 25 27 1.3792 1.4172 1.0874 1.4247 1.6146 1.4174 1.361 1.4167 1.4157 1.3725 1.0858 1.0859 1.3743 1.0865 1.4097 1.0835 1.086 1.3139 1.6141 1.615 1.388 1.0988 1.0963 1.0962 1.0964 1.0984 1.0966 0.9049 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 122.3736 119.3203 118.3059 115.7535 123.6302 120.6015 123.1452 116.002 120.8525 118.2539 117.308 124.438 119.2342 119.5241 121.2417 121.2392 119.1186 119.6422 120.1507 119.337 120.5123 118.925 121.4484 119.6263 121.205 121.7089 117.086 121.0542 113.9208 113.2018 110.0608 116.7157 99.6743 101.3043 109.0446 112.6516 113.3019 106.7692 106.7253 107.9846 112.6195 109.0897 113.1871 106.9509 107.9302 106.7185 101.7625 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 26 0.208 -178.394 -179.9658 1.4322 -0.0643 179.8848 -179.8922 0.057 -0.1957 179.6353 178.4519 -1.7171 -62.3142 74.1724 -173.2727 119.1487 -104.3647 8.1902 0.0372 -179.9343 -179.7858 0.2427 179.9919 -0.173 0.1171 -179.8794 -179.9137 0.0899 -0.0595 179.9834 179.9709 0.0138 -0.1071 179.9441 179.8893 -0.0596 -0.1843 -179.9966 179.7723 -0.04 -179.6202 0.2673 0.1955 -179.917 -0.0869 179.805 65.6833 -175.9709 -53.013 -69.2063 49.1396 172.0975 -177.1696 -58.8237 64.1342 175.3945 -66.023 52.623 -49.4029 69.1796 -172.1744 57.6023 176.1848 -65.1692 -9.1867 -129.196 110.8603 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|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. saddle point 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. -0.07264 0.00018 0.00199 0.00223 0.01316 0.01460 0.01583 0.01716 0.01874 0.02046 0.02175 0.02320 0.02475 0.02517 0.02624 0.02683 0.02871 0.02988 0.03261 0.03597 0.03826 0.03935 0.04026 0.04108 0.04542 0.06934 0.07452 0.07805 0.10821 0.10987 0.11130 0.11149 0.11377 0.11824 0.12071 0.12150 0.12459 0.12673 0.13198 0.13704 0.16650 0.18072 0.18396 0.19371 0.19862 0.20394 0.20693 0.22184 0.22373 0.23880 0.24646 0.29292 0.29887 0.33440 0.33546 0.33757 0.33901 0.34257 0.34326 0.35917 0.36337 0.36503 0.36637 0.36708 0.37141 0.37677 0.40986 0.41488 0.45090 0.49975 0.51080 0.51959 0.56597 0.61042 0.83680 R28 A47 R21 A5 A6 1 0.76924 0.34620 -0.22168 0.19328 -0.15556 A31 A33 D64 D55 D59 Angle between quadratic step and forces= 82.02 degrees. 1 2 0.00025955 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.60640 2.67819 2.05493 2.69223 3.05114 2.67846 2.57195 2.67727 2.67533 2.59357 2.05185 2.05202 2.59701 2.05318 2.66392 2.04756 2.05227 2.48300 3.05030 3.05182 2.62300 2.07643 2.07162 2.07147 2.07197 2.07569 2.07226 1.70992 2.13582 2.08253 2.06483 2.02028 2.15775 2.10489 2.14929 2.02462 2.10927 2.06392 2.04741 2.17185 2.08103 2.08609 2.11607 2.11602 2.07901 2.08815 2.09702 2.08282 2.10334 2.07563 2.11968 2.08787 2.11543 2.12422 2.04354 2.11279 1.98829 1.97574 1.92092 2.03707 1.73964 1.76809 1.90319 1.96614 1.97749 1.86347 1.86271 1.88469 1.96558 1.90397 1.97549 1.86664 1.88374 1.86259 1.77609 0.00363 -3.11356 -3.14100 0.02500 -0.00112 3.13958 -3.13971 0.00099 -0.00342 3.13523 3.11457 -0.02997 -1.08759 1.29455 -3.02418 2.07954 -1.82151 0.14295 0.00065 -3.14045 -3.13785 0.00424 3.14145 -0.00302 0.00204 -3.13949 -3.14009 0.00157 -0.00104 3.14130 3.14109 0.00024 -0.00187 3.14062 3.13966 -0.00104 -0.00322 -3.14153 3.13762 -0.00070 -3.13496 0.00466 0.00341 -3.14014 -0.00152 3.13819 1.14639 -3.07127 -0.92525 -1.20788 0.85765 3.00367 -3.09219 -1.02667 1.11935 3.06121 -1.15232 0.91845 -0.86224 1.20741 -3.00501 1.00535 3.07500 -1.13742 -0.16034 -2.25490 1.93488 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 -0.00000 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 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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 -0.00000 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 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00001 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 0.00001 -0.00002 0.00006 -0.00000 0.00001 0.00002 -0.00009 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00012 -0.00001 -0.00010 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00011 0.00013 -0.00032 -0.00027 -0.00034 -0.00041 -0.00036 -0.00043 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00007 0.00007 0.00008 -0.00001 -0.00001 -0.00000 0.00007 0.00007 0.00008 0.00014 0.00013 0.00014 0.00018 0.00018 0.00018 0.00016 0.00016 0.00016 0.00038 0.00040 0.00041 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 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00001 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 0.00001 -0.00002 0.00006 -0.00000 0.00001 0.00002 -0.00009 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00012 -0.00001 -0.00010 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00011 0.00013 -0.00032 -0.00027 -0.00034 -0.00041 -0.00036 -0.00043 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00007 0.00007 0.00008 -0.00001 -0.00001 -0.00000 0.00007 0.00007 0.00008 0.00014 0.00013 0.00014 0.00018 0.00018 0.00018 0.00016 0.00016 0.00016 0.00038 0.00040 0.00041 2.60640 2.67819 2.05493 2.69223 3.05113 2.67846 2.57195 2.67727 2.67533 2.59357 2.05185 2.05202 2.59701 2.05318 2.66392 2.04756 2.05227 2.48300 3.05030 3.05181 2.62307 2.07643 2.07162 2.07147 2.07196 2.07569 2.07226 1.70993 2.13583 2.08253 2.06483 2.02028 2.15773 2.10492 2.14928 2.02463 2.10927 2.06393 2.04741 2.17185 2.08103 2.08609 2.11607 2.11602 2.07901 2.08815 2.09703 2.08282 2.10334 2.07563 2.11968 2.08787 2.11543 2.12422 2.04354 2.11280 1.98827 1.97580 1.92092 2.03708 1.73967 1.76801 1.90319 1.96614 1.97749 1.86348 1.86270 1.88469 1.96557 1.90399 1.97549 1.86664 1.88375 1.86258 1.77610 0.00360 -3.11368 -3.14101 0.02490 -0.00111 3.13960 -3.13972 0.00099 -0.00338 3.13527 3.11469 -0.02984 -1.08791 1.29428 -3.02452 2.07912 -1.82187 0.14252 0.00064 -3.14045 -3.13788 0.00422 3.14145 -0.00301 0.00203 -3.13950 -3.14011 0.00155 -0.00103 3.14131 3.14110 0.00025 -0.00185 3.14063 3.13967 -0.00103 -0.00321 -3.14154 3.13763 -0.00070 -3.13498 0.00466 0.00340 -3.14015 -0.00151 3.13820 1.14646 -3.07120 -0.92518 -1.20789 0.85764 3.00366 -3.09212 -1.02659 1.11943 3.06135 -1.15219 0.91858 -0.86206 1.20759 -3.00483 1.00551 3.07516 -1.13725 -0.15996 -2.25450 1.93528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000931 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.299107e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 22 27 19 20 21 23 24 25 27 1.3792 1.4172 1.0874 1.4247 1.6146 1.4174 1.361 1.4167 1.4157 1.3725 1.0858 1.0859 1.3743 1.0865 1.4097 1.0835 1.086 1.3139 1.6141 1.615 1.388 1.0988 1.0963 1.0962 1.0964 1.0984 1.0966 0.9049 -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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 122.3736 119.3203 118.3059 115.7535 123.6302 120.6015 123.1452 116.002 120.8525 118.2539 117.308 124.438 119.2342 119.5241 121.2417 121.2392 119.1186 119.6422 120.1507 119.337 120.5123 118.925 121.4484 119.6263 121.205 121.7089 117.086 121.0542 113.9208 113.2018 110.0608 116.7157 99.6743 101.3043 109.0446 112.6516 113.3019 106.7692 106.7253 107.9846 112.6195 109.0897 113.1871 106.9509 107.9302 106.7185 101.7625 -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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 0.208 -178.394 -179.9658 1.4322 -0.0643 179.8848 -179.8922 0.057 -0.1957 179.6353 178.4519 -1.7171 -62.3142 74.1724 -173.2727 119.1487 -104.3647 8.1902 0.0372 -179.9343 -179.7858 0.2427 179.9919 -0.173 0.1171 -179.8794 -179.9137 0.0899 -0.0595 179.9834 179.9709 0.0138 -0.1071 179.9441 179.8893 -0.0596 -0.1843 -179.9966 179.7723 -0.04 -179.6202 0.2673 0.1955 -179.917 -0.0869 179.805 65.6833 -175.9709 -53.013 -69.2063 49.1396 172.0975 -177.1696 -58.8237 64.1342 175.3945 -66.023 52.623 -49.4029 69.1796 -172.1744 57.6023 176.1848 -65.1692 -9.1867 -129.196 -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|-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 0.000000 1.379248 0.000000 2.374776 1.424667 0.000000 2.799475 2.499359 1.417381 0.000000 2.430990 2.867526 2.432552 1.416749 0.000000 1.417240 2.450338 2.758460 2.406253 1.372457 0.000000 1.087423 2.133944 3.373927 3.886193 3.396280 2.156991 0.000000 4.212034 3.755689 2.419590 1.415724 2.505990 3.732678 5.299361 0.000000 3.422292 3.953312 3.419000 2.168463 1.085791 2.146710 4.296151 2.761432 0.000000 2.164596 3.416376 3.844086 3.394132 2.130012 1.085881 2.461299 4.628143 2.472707 0.000000 4.989061 4.179111 2.757163 2.418132 3.742484 4.821840 6.052304 1.374277 4.124608 5.806165 0.000000 4.701415 3.589282 2.328908 2.767196 4.181070 4.944075 5.671371 2.397888 4.851564 6.013460 1.409688 0.000000 4.882014 4.653422 3.408838 2.166104 2.758134 4.117180 5.951007 1.086498 2.568524 4.838428 2.141338 3.392434 0.000000 6.059623 5.260255 3.839773 3.412083 4.646962 5.813196 7.128156 2.148589 4.859604 6.755929 1.083522 2.161338 2.491251 0.000000 5.628630 4.412685 3.294203 3.852687 5.265371 5.986271 6.539356 3.390900 5.930404 7.063591 2.180140 1.086012 4.305231 2.508019 0.000000 3.598100 2.362663 1.361019 2.416593 3.687916 4.119141 4.488965 2.766303 4.576523 5.204511 2.379238 1.313946 3.852797 3.345210 2.050694 0.000000 2.641193 1.614591 2.641691 3.970758 4.481522 3.956248 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5.617834 3.694529 2.333349 1.388030 2.298938 3.264371 2.571693 2.624293 2.326691 2.594418 3.285596 2.663306 0.904851 0.000000 1.2297293 0.6649646 0.4839730 1 -507.031283470 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=1094343014. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.13D-14 1.19D-09 XBig12= 1.01D+02 5.23D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 7.63D+00 4.21D-01. 81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 1.24D-01 5.86D-02. 81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 9.89D-04 3.12D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 4.21D-06 2.14D-04. 81 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 1.53D-08 1.11D-05. 65 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 6.48D-11 7.03D-07. 14 vectors produced by pass 7 Test12= 1.13D-14 1.19D-09 XBig12= 2.29D-13 3.78D-08. 3 vectors produced by pass 8 Test12= 1.13D-14 1.19D-09 XBig12= 8.39D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.42D-15 Solved reduced A of dimension 568 with 84 vectors. Isotropic polarizability for W= 0.000000 157.69 Bohr**3. 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-0.00043 0.00119 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ 1.99656 0.67799 0.76182 0.73741 0.55477 0.52988 0.22018 0.25085 0.43379 0.00273 0.00514 0.00287 0.01040 0.01459 1.99691 0.68132 0.76934 0.76538 0.50871 0.51209 0.15906 0.15595 0.36650 0.00249 0.00575 0.00456 0.01037 0.00917 1.99655 0.68570 0.70181 0.78297 0.57308 0.39162 0.06978 0.18264 0.39397 0.00382 0.00912 0.00643 0.02056 0.01851 1.99659 0.68190 0.76606 0.75075 0.57250 0.43196 0.15323 0.09458 0.40937 0.00301 0.00742 0.00455 0.01177 0.01413 1.99651 0.67667 0.73755 0.75766 0.57417 0.49478 0.22349 0.24351 0.43993 0.00279 0.00456 0.00391 0.01156 0.01169 1.99657 0.68034 0.74678 0.76124 0.54533 0.50060 0.25630 0.16764 0.42203 0.00273 0.00219 0.00693 0.01334 0.01013 0.53268 0.33099 0.00306 0.00635 0.00257 1.99654 0.68807 0.77147 0.75209 0.52165 0.48671 0.19209 0.25904 0.39185 0.00272 0.00640 0.00304 0.01065 0.01294 0.53063 0.32176 0.00356 0.00584 0.00277 0.53259 0.31955 0.00754 0.00188 0.00253 1.99657 0.67590 0.75963 0.74333 0.57399 0.52251 0.18706 0.24739 0.44107 0.00283 0.00468 0.00293 0.00992 0.01271 1.99629 0.69121 0.76098 0.73796 0.53991 0.41856 0.22477 0.12956 0.36312 0.00353 0.00320 0.01065 0.02137 0.01604 0.52987 0.30163 0.00325 0.00636 0.00230 0.52916 0.30207 0.00346 0.00604 0.00267 0.53289 0.28937 0.00782 0.00131 0.00228 1.99759 0.78392 0.83294 0.90762 0.72426 0.90933 0.35047 0.44916 0.52928 0.00325 0.00675 0.00589 0.01275 0.00820 1.99673 0.51591 0.36143 0.54356 0.59617 0.31926 0.11050 0.14251 0.19198 0.01768 0.00533 0.01348 0.00945 0.01435 1.99658 0.64381 0.68092 0.70094 0.71904 0.62731 0.34841 0.34663 0.37299 0.00728 0.00069 0.00480 0.00352 0.00727 0.52083 0.36978 0.00596 0.00321 0.00297 0.52365 0.36680 0.00401 0.00507 0.00277 0.52384 0.36861 0.00245 0.00373 0.00568 1.99660 0.64470 0.68100 0.69461 0.72509 0.62184 0.34619 0.33867 0.37487 0.00562 0.00169 0.00558 0.00338 0.00723 0.52372 0.36766 0.00399 0.00500 0.00287 0.52093 0.36915 0.00587 0.00307 0.00317 0.52387 0.37093 0.00258 0.00411 0.00521 0.41493 0.32859 0.00163 0.02531 0.00108 0.55334 0.48686 0.00278 0.00613 0.00122 Mulliken charges: 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 C C C C C C H C H H C C H H H N B C H H H C H H H H H -0.198964 0.052406 0.163438 0.102184 -0.178788 -0.112155 0.124353 -0.095275 0.135430 0.135912 -0.180530 0.082850 0.156590 0.156604 0.166323 -0.521415 0.161653 -0.460183 0.097253 0.097691 0.095681 -0.447069 0.096762 0.097814 0.093307 0.228461 -0.050332 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 22 C C C C C C C C C N B C C -0.074612 0.052406 0.163438 0.102184 -0.043358 0.023758 0.061315 -0.023926 0.249173 -0.292955 0.111321 -0.169559 -0.159185 0.00000 189.800 15.726 207.510 -3.547 -3.940 75.767 196.449 16.300 192.851 -3.100 -3.743 80.692 -750.4344 -3.7496 -0.0007 -0.0006 -0.0006 5.7574 8.3519 17.5463 98.5170 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 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|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 -750.4343 16.8142 98.5139 174.8632 180.5023 199.8738 207.0159 213.1155 238.7623 304.9272 384.1525 441.9024 464.2582 479.4046 487.2217 550.4285 584.0117 584.8189 658.3732 673.5341 683.3694 785.2850 787.9397 820.0050 827.4853 834.3390 856.2266 876.6419 892.0429 946.3418 962.8974 985.7323 1006.4266 1014.0738 1025.4397 1059.4074 1089.1428 1101.1284 1107.6013 1132.7330 1172.9010 1202.9646 1206.1916 1256.1903 1281.7228 1289.0220 1346.5355 1349.9179 1369.9677 1422.3909 1460.1345 1476.0183 1484.9620 1492.1624 1496.0518 1503.4277 1519.9207 1568.4165 1666.4331 1676.4467 1700.4463 1754.0583 2286.2135 3032.3691 3034.1031 3104.1557 3106.5900 3118.7973 3122.4971 3197.7112 3213.7858 3217.5605 3221.9959 3230.5709 3253.5564 1.1332 2.7706 3.3259 3.8533 3.9053 1.8435 1.0350 1.7686 1.6877 3.3328 3.2391 3.7803 4.1780 3.1883 3.3611 6.3082 3.7678 3.7162 2.5443 1.2127 5.3160 1.5884 1.7842 2.0415 1.4628 4.8804 2.0805 3.2374 1.3560 1.3668 1.7629 1.4043 3.0756 1.3291 1.3600 2.0608 2.6133 2.0124 1.9081 1.8899 1.2781 1.3488 1.0731 2.0667 1.6253 2.0081 1.3394 1.2801 3.0346 2.4855 4.4469 2.2067 1.0523 1.0514 1.0567 1.0597 2.7442 3.9138 5.6705 6.0683 6.6495 1.0728 1.0389 1.0374 1.0374 1.0982 1.0980 1.1019 1.1016 1.0884 1.0892 1.0900 1.0924 1.0979 1.0971 0.3760 0.0005 0.0190 0.0694 0.0750 0.0434 0.0261 0.0473 0.0567 0.1826 0.2816 0.4349 0.5306 0.4317 0.4701 1.1261 0.7571 0.7489 0.6498 0.3241 1.4627 0.5771 0.6527 0.8088 0.5901 2.0017 0.8986 1.4658 0.6358 0.7212 0.9630 0.8040 1.8354 0.8053 0.8426 1.3627 1.8264 1.4376 1.3791 1.4287 1.0359 1.1500 0.9199 1.9215 1.5732 1.9658 1.4308 1.3744 3.3556 2.9628 5.5859 2.8326 1.3671 1.3793 1.3934 1.4112 3.7352 5.6725 9.2778 10.0484 11.3284 1.9447 3.1992 5.6203 5.6266 6.2350 6.2432 6.3147 6.3285 6.5575 6.6279 6.6486 6.6816 6.7510 6.8422 2818.4725 0.0193 0.6049 3.0238 0.7017 3.3018 0.0768 1.1649 3.1044 2.4094 42.3289 1.8224 1.0709 0.8993 16.4990 1.3001 1.1538 25.3875 1.2371 7.0141 46.6838 7.8261 7.5554 41.1166 7.1826 7.6018 40.9176 2.5095 0.1755 1.6072 48.2713 0.0661 114.7226 0.4654 1.6945 16.8283 45.8933 3.5837 27.9682 11.9737 10.6719 24.5097 9.6381 3.8806 2.5085 17.8059 28.6014 11.0411 19.4466 43.4599 32.0053 11.8737 0.0445 0.7785 0.2445 3.1296 13.4413 41.4427 62.7467 10.7578 40.4830 123.1596 2039.8461 33.1061 29.9523 16.3248 66.7911 50.7106 67.6572 14.8198 10.3989 5.0896 14.5434 31.2085 10.4122 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 -0.00 0.02 -0.02 0.00 0.02 -0.00 0.00 0.02 -0.03 -0.00 0.01 -0.04 0.01 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AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.0611,-.0288,.0947;-2.6823,-.0168,.0589;-2.0756,1.2712,.0079;-2.819,2.4779,-.0101;-4.2329,2.3951,.025;-4.831,1.161,.0775;-4.5844,-.9811,.1348;-2.089,3.6897,-.0631;-4.8227,3.3066,.0101;-5.9142,1.0899,.1056;-.7152,3.6673,-.0937;-.0529,2.4232,-.0673;-2.6258,4.6343,-.0786;-.1357,4.5819,-.1342;1.0313,2.3624,-.0838;-.715,1.2892,-.0198;-1.7767,-1.3533,.0395;-1.9429,-2.2757,1.3536;-2.9668,-2.6733,1.3854;-1.2681,-3.1397,1.3511;-1.788,-1.7279,2.2903;-1.7918,-2.1114,-1.3864;-1.1119,-2.9712,-1.4141;-2.8026,-2.4962,-1.578;-1.5397,-1.4544,-2.2274;-.4591,-.1202,.0693;-.4342,-1.0205,.1564; Gaussian 16 GINC-IRENE3394 ZOUBRITL Napht_Me-TS1 ES64L-G16RevC.01 25-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.93539999999996 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.0611,-.0288,.0947;-2.6823,-.0168,.0589;-2.0756,1.2712,.0079;-2.819,2.4779,-.0101;-4.2329,2.3951,.025;-4.831,1.161,.0775;-4.5844,-.9811,.1348;-2.089,3.6897,-.0631;-4.8227,3.3066,.0101;-5.9142,1.0899,.1056;-.7152,3.6673,-.0936;-.0529,2.4232,-.0673;-2.6258,4.6343,-.0786;-.1357,4.5819,-.1342;1.0313,2.3624,-.0838;-.715,1.2892,-.0198;-1.7767,-1.3533,.0395;-1.9429,-2.2757,1.3536;-2.9668,-2.6733,1.3854;-1.2681,-3.1397,1.3511;-1.788,-1.7279,2.2903;-1.7918,-2.1114,-1.3864;-1.1119,-2.9712,-1.4141;-2.8026,-2.4962,-1.578;-1.5397,-1.4544,-2.2274;-.4591,-.1202,.0693;-.4342,-1.0205,.1564; NProcShared=64 Mem=60GB OldChk=Napht_Me-TS1_DZ.chk Chk=Napht_Me-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Napht_Me-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Napht_Me-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07420 0.00018 0.00203 0.00240 0.01316 0.01460 0.01583 0.01716 0.01874 0.02046 0.02175 0.02369 0.02475 0.02517 0.02624 0.02683 0.02871 0.02988 0.03261 0.03602 0.03826 0.03935 0.04026 0.04108 0.04543 0.06935 0.07457 0.07806 0.10821 0.10988 0.11130 0.11149 0.11377 0.11824 0.12072 0.12150 0.12459 0.12673 0.13198 0.13704 0.16650 0.18072 0.18393 0.19371 0.19860 0.20392 0.20694 0.22184 0.22374 0.23878 0.24646 0.29298 0.29887 0.33440 0.33545 0.33757 0.33901 0.34257 0.34325 0.35917 0.36336 0.36502 0.36632 0.36708 0.37140 0.37675 0.40986 0.41487 0.45083 0.49973 0.51017 0.51953 0.56595 0.60968 0.83666 2.300608107e-10 0.00000000e+00 Linear search 1 2 0.00069085 0.00000024 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.60192 2.67564 2.05272 2.68936 3.04994 2.67387 2.56819 2.67479 2.67166 2.58882 2.04947 2.04978 2.59243 2.05098 2.66043 2.04533 2.05042 2.47809 3.04788 3.04929 2.61442 2.07514 2.07062 2.07061 2.07093 2.07464 2.07129 1.72447 2.13539 2.08360 2.06419 2.02113 2.15905 2.10283 2.14844 2.02535 2.10939 2.06436 2.04733 2.17149 2.08096 2.08660 2.11563 2.11609 2.07886 2.08823 2.09682 2.08316 2.10321 2.07582 2.11988 2.08748 2.11524 2.12410 2.04384 2.11289 1.98620 1.97490 1.92450 2.03336 1.74413 1.76860 1.90479 1.96489 1.97700 1.86388 1.86315 1.88412 1.96441 1.90508 1.97609 1.86655 1.88328 1.86262 1.77659 0.00331 -3.11772 -3.14077 0.02139 -0.00087 3.13984 -3.14001 0.00070 -0.00324 3.13602 3.11849 -0.02543 -1.09645 1.27681 -3.03958 2.06663 -1.84330 0.12350 0.00071 -3.14042 -3.13845 0.00361 3.14126 -0.00261 0.00190 -3.13973 -3.14020 0.00136 -0.00091 3.14130 3.14118 0.00020 -0.00187 3.14061 3.13976 -0.00094 -0.00266 3.14156 3.13831 -0.00065 -3.13597 0.00386 0.00304 -3.14031 -0.00120 3.13870 1.14670 -3.07017 -0.92627 -1.19970 0.86662 3.01052 -3.08595 -1.01963 1.12427 3.05837 -1.15527 0.91666 -0.87344 1.19610 -3.01515 0.99838 3.06792 -1.14333 -0.13895 -2.23494 1.95715 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 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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 0.00000 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 0.00000 -0.00000 -0.00001 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 -0.00001 0.00005 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00005 0.00006 0.00005 0.00000 0.00008 -0.00015 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00021 -0.00001 -0.00019 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00020 0.00023 -0.00084 -0.00083 -0.00095 -0.00103 -0.00102 -0.00114 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00005 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00005 0.00000 0.00001 0.00001 0.00013 0.00014 0.00014 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00131 0.00130 0.00131 0.00001 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00005 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00005 0.00006 0.00005 0.00000 0.00008 -0.00015 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00021 -0.00001 -0.00019 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00020 0.00023 -0.00084 -0.00083 -0.00095 -0.00103 -0.00102 -0.00114 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00005 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00005 0.00000 0.00001 0.00001 0.00013 0.00014 0.00014 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00131 0.00130 0.00131 2.60193 2.67563 2.05272 2.68936 3.04994 2.67388 2.56819 2.67479 2.67166 2.58882 2.04947 2.04979 2.59243 2.05098 2.66043 2.04533 2.05042 2.47809 3.04788 3.04928 2.61447 2.07514 2.07062 2.07062 2.07093 2.07464 2.07128 1.72441 2.13539 2.08360 2.06419 2.02113 2.15899 2.10288 2.14843 2.02536 2.10939 2.06437 2.04734 2.17148 2.08096 2.08660 2.11563 2.11609 2.07886 2.08824 2.09682 2.08316 2.10321 2.07582 2.11988 2.08748 2.11524 2.12411 2.04383 2.11289 1.98615 1.97496 1.92454 2.03337 1.74421 1.76846 1.90478 1.96489 1.97700 1.86389 1.86314 1.88412 1.96441 1.90507 1.97610 1.86654 1.88329 1.86262 1.77663 0.00328 -3.11793 -3.14077 0.02120 -0.00086 3.13986 -3.14002 0.00070 -0.00322 3.13607 3.11869 -0.02520 -1.09729 1.27598 -3.04052 2.06560 -1.84432 0.12237 0.00071 -3.14042 -3.13848 0.00358 3.14126 -0.00258 0.00188 -3.13975 -3.14021 0.00134 -0.00090 3.14130 3.14118 0.00020 -0.00185 3.14062 3.13978 -0.00094 -0.00264 3.14156 3.13834 -0.00065 -3.13603 0.00383 0.00301 -3.14032 -0.00119 3.13873 1.14674 -3.07012 -0.92622 -1.19969 0.86663 3.01053 -3.08582 -1.01950 1.12440 3.05837 -1.15528 0.91665 -0.87344 1.19608 -3.01517 0.99839 3.06791 -1.14334 -0.13765 -2.23364 1.95846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002437 0.000691 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.087995e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 22 27 19 20 21 23 24 25 27 1.3769 1.4159 1.0863 1.4231 1.614 1.415 1.359 1.4154 1.4138 1.3699 1.0845 1.0847 1.3719 1.0853 1.4078 1.0823 1.085 1.3113 1.6129 1.6136 1.3835 1.0981 1.0957 1.0957 1.0959 1.0979 1.0961 0.9125 -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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 122.3487 119.3816 118.2696 115.8019 123.7042 120.4833 123.0966 116.0439 120.8593 118.2792 117.3036 124.4172 119.2302 119.5533 121.2165 121.243 119.11 119.647 120.1388 119.3562 120.5049 118.9358 121.4602 119.6039 121.1946 121.7021 117.1032 121.0598 113.8006 113.1534 110.2656 116.5032 99.9312 101.3336 109.1366 112.5797 113.2737 106.7923 106.7504 107.9521 112.5524 109.1533 113.2216 106.9454 107.904 106.7202 101.791 -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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 0.1896 -178.632 -179.9526 1.2258 -0.0499 179.8995 -179.9092 0.0402 -0.1859 179.6806 178.6765 -1.4569 -62.822 73.1556 -174.155 118.4091 -105.6133 7.0761 0.0405 -179.9327 -179.8198 0.2069 179.9809 -0.1494 0.1087 -179.8933 -179.9201 0.0779 -0.0522 179.983 179.9763 0.0116 -0.107 179.9438 179.8951 -0.0541 -0.1526 179.9983 179.8118 -0.0374 -179.678 0.2213 0.174 -179.9267 -0.0689 179.8344 65.7011 -175.908 -53.0715 -68.7375 49.6534 172.4899 -176.8117 -58.4207 64.4158 175.2317 -66.1922 52.5208 -50.0445 68.5317 -172.7553 57.2027 175.7789 -65.5081 -7.9615 -128.0527 -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|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 27 27 27 1.00e+00 60 F 0.000000 1.379248 0.000000 2.374776 1.424667 0.000000 2.799475 2.499359 1.417381 0.000000 2.430990 2.867526 2.432552 1.416749 0.000000 1.417240 2.450338 2.758460 2.406253 1.372457 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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 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 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 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|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 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88467 0.24020 0.22857 0.16693 0.75517 0.53254 0.52274 0.42732 0.46950 0.19421 0.23464 0.36821 -0.07763 0.17098 0.18341 0.00824 0.00371 0.00867 0.00488 0.01731 0.02468 1.10453 0.88460 0.24098 0.23566 0.15140 0.76211 0.54026 0.54520 0.39279 0.44668 0.22458 0.19528 0.33214 -0.26995 0.04800 -0.13210 -0.05393 0.00354 0.00993 0.00794 0.01748 0.01723 1.10446 0.88471 0.21682 0.24478 0.17100 0.76252 0.49746 0.55125 0.44686 0.39740 0.04945 0.17094 0.34296 0.30583 0.31600 0.12984 0.10300 0.00564 0.01468 0.01101 0.03377 0.03218 1.10436 0.88481 0.23764 0.23278 0.17012 0.75834 0.53854 0.53206 0.44708 0.38782 0.19391 0.17477 0.36163 -0.33417 -0.14169 0.12072 -0.09120 0.00430 0.01273 0.00805 0.02193 0.02582 1.10438 0.88471 0.22895 0.23834 0.17342 0.75272 0.52212 0.52801 0.44181 0.45744 0.17092 0.22632 0.37320 0.04727 -0.05866 0.04738 0.03958 0.00383 0.00799 0.00651 0.01923 0.02003 1.10444 0.88468 0.23252 0.24012 0.16347 0.75759 0.52479 0.53504 0.42129 0.44478 0.25362 0.14610 0.36020 0.09175 0.10504 -0.00358 0.01733 0.00372 0.00360 0.01196 0.02299 0.01679 0.27297 0.49108 0.03847 -0.04479 0.00633 0.01234 0.00561 1.10449 0.88461 0.24361 0.23361 0.15552 0.76436 0.53948 0.53087 0.40365 0.45171 0.16397 0.22672 0.33362 -0.62544 -0.07002 0.08027 0.04048 0.00373 0.01090 0.00520 0.01764 0.02244 0.27148 0.49301 0.03376 -0.03039 0.00746 0.01139 0.00609 0.27232 0.49375 0.02196 -0.04807 0.01453 0.00425 0.00558 1.10436 0.88469 0.23950 0.23100 0.17291 0.75083 0.53176 0.52318 0.44415 0.47000 0.18033 0.23537 0.37837 0.33566 0.05565 0.05536 -0.00118 0.00380 0.00799 0.00490 0.01598 0.02220 1.10450 0.88462 0.23774 0.23205 0.16171 0.76382 0.53368 0.51228 0.41639 0.46888 0.22268 0.08159 0.31546 -0.09937 0.08763 0.04342 0.02032 0.00485 0.00532 0.01721 0.03421 0.02367 0.27100 0.49025 0.01521 -0.06053 0.00676 0.01260 0.00501 0.27086 0.48935 0.01204 -0.04289 0.00711 0.01188 0.00587 0.27236 0.48934 0.01485 -0.04957 0.01510 0.00323 0.00496 1.09549 0.89566 0.26288 0.29053 0.22871 0.87399 0.59498 0.64585 0.53366 0.75336 0.30694 0.40920 0.48272 -0.32128 -0.07994 -0.16427 -0.05322 0.00298 0.00566 0.00468 0.01263 0.00802 1.13228 0.85473 0.10598 0.16991 0.19353 0.61416 0.27515 0.39492 0.43493 0.27138 0.12744 0.09818 0.13884 0.02810 0.02246 0.02486 0.02288 0.03877 0.01359 0.02942 0.02030 0.02693 1.10428 0.88497 0.20829 0.21481 0.22099 0.72690 0.49337 0.50580 0.52122 0.50740 0.35118 0.35571 0.35826 0.11995 0.01031 0.01296 -0.02864 0.01016 0.00135 0.00712 0.00483 0.00980 0.26847 0.48840 0.07702 -0.00790 0.01134 0.00649 0.00607 0.27026 0.48624 0.07929 0.00457 0.00785 0.00990 0.00579 0.27019 0.48745 0.07770 -0.00126 0.00524 0.00737 0.01105 1.10428 0.88495 0.20824 0.21297 0.22279 0.72758 0.49332 0.50152 0.52535 0.50505 0.34985 0.35267 0.35985 0.12913 0.01402 0.01922 -0.03496 0.00835 0.00247 0.00811 0.00455 0.00974 0.27024 0.48658 0.08203 0.00952 0.00785 0.00978 0.00595 0.26849 0.48828 0.07222 -0.01231 0.01117 0.00630 0.00637 0.27012 0.48831 0.08030 -0.00420 0.00542 0.00793 0.01037 0.19719 0.40932 0.12672 -0.06907 0.00339 0.04687 0.00214 0.26467 0.57867 0.14812 0.07313 0.00495 0.01201 0.00237 Mulliken charges: 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 C C C C C C H C H H C C H H H N B C H H H C H H H H H -0.473366 0.295641 -0.792552 0.349631 -0.235483 -0.338232 0.217987 0.478563 0.207204 0.235685 -0.646804 -0.072671 0.259713 0.245777 0.249713 0.210762 -0.038782 -0.601014 0.150101 0.136099 0.142265 -0.609035 0.128051 0.159464 0.141758 0.283443 -0.083918 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.366517 -0.363711 -0.349108 -0.339920 -0.306345 -0.012031 0.029887 0.036306 0.045403 0.048502 1.185237 1.368943 1.515700 1.161126 1.246317 1.401939 1.315939 0.118689 0.115677 0.119083 5.048593586933D+02 0.6774 5.6446 -0.0266 5.6851 -70.6454 -67.1539 -86.8424 -7.6972 -0.0680 -0.4130 4.2352 7.7266 -11.9618 -7.6972 -0.0680 -0.4130 471.4175 -93.2864 0.1467 159.7813 -31.9859 0.4751 198.0674 -62.3295 -2.7143 -0.1375 -3050.4566 -2097.6797 -327.4597 282.2803 10.4187 224.2501 8.1654 18.6894 15.4180 -870.9837 -701.3598 -511.5079 5.2124 9.7288 134.3804 0 -507.1392156 7.625E-9 1.075E-6 3.1487471,5.7445668,-8.893314,-5.7226723,-0.0505731,-0.307053 C01 [X(C11H14B1N1)] 0.2665013 2.2207427 -0.0104631 -0.000001078 -0.000001148 0.000000478 0.000002507 -0.000000023 -0.000000004 -0.000001203 -0.000000242 0.000000247 -0.000000640 0.000000016 -0.000000433 0.000000274 0.000001232 0.000000072 -0.000001188 -0.000001718 0.000000601 0.000000130 -0.000000899 0.000001115 -0.000002493 0.000000181 -0.000000926 -0.000000873 -0.000000224 -0.000000040 -0.000000535 -0.000000804 0.000000929 0.000000707 0.000000813 -0.000001252 0.000000715 0.000001548 -0.000001267 -0.000001174 0.000000289 -0.000001065 -0.000000718 0.000000819 -0.000001783 -0.000000040 0.000000662 -0.000001553 0.000000071 -0.000003200 -0.000001042 -0.000001552 -0.000000178 0.000000045 0.000000990 0.000000654 0.000000953 0.000001118 0.000000099 0.000000893 0.000001380 0.000000489 0.000000807 0.000001070 0.000000851 0.000000718 -0.000000044 -0.000000605 0.000000578 0.000000693 -0.000000151 0.000000516 0.000000071 -0.000000852 0.000001100 -0.000000414 -0.000000362 0.000000230 0.000001044 0.000003895 0.000000812 0.000001183 -0.000001145 -0.000000730 156.93539999999996 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.0578,-.0282,.0827;-2.6813,-.0155,.0512;-2.0746,1.2711,.007;-2.8172,2.4754,-.0085;-4.2299,2.3926,.0223;-4.8269,1.1604,.068;-4.5813,-.9794,.1178;-2.0885,3.6861,-.0547;-4.8195,3.3027,.0094;-5.909,1.0891,.0928;-.7171,3.664,-.0815;-.0553,2.4216,-.0589;-2.6247,4.6296,-.0681;-.1381,4.5777,-.1169;1.028,2.3616,-.0736;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-1.9344,-2.2631,1.3542;-2.9567,-2.6623,1.3931;-1.2578,-3.1249,1.3545;-1.7761,-1.709,2.2861;-1.8043,-2.1206,-1.3827;-1.1211,-2.977,-1.4104;-2.815,-2.5118,-1.5581;-1.5656,-1.4714,-2.233;-.4598,-.1103,.0588;-.4338,-1.0192,.1351; Gaussian 16 GINC-IRENE3394 ZOUBRITL Napht_Me-TS1 ES64L-G16RevC.01 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 0 0 0 0 0 0 0 0 0 156.93539999999996 AuxInfo=1/0/N:18,22,6,11,5,8,1,12,4,2,3,17,16;26/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2;/rA:27nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s18;s18;s17;s22;s22;s22;;s17;/rC:-4.0578,-.0282,.0827;-2.6813,-.0155,.0512;-2.0746,1.2711,.007;-2.8172,2.4754,-.0085;-4.2299,2.3926,.0223;-4.8269,1.1604,.068;-4.5813,-.9794,.1178;-2.0885,3.6861,-.0547;-4.8195,3.3027,.0094;-5.909,1.0891,.0928;-.7171,3.664,-.0815;-.0553,2.4216,-.0589;-2.6247,4.6296,-.0681;-.1381,4.5777,-.1169;1.028,2.3616,-.0736;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-1.9344,-2.2631,1.3542;-2.9567,-2.6623,1.3931;-1.2578,-3.1249,1.3545;-1.7761,-1.709,2.2861;-1.8043,-2.1206,-1.3827;-1.1211,-2.977,-1.4104;-2.815,-2.5118,-1.5581;-1.5656,-1.4714,-2.233;-.4598,-.1103,.0588;-.4338,-1.0192,.1351; Napht_Me-TS1 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 22 27 19 20 21 23 24 25 27 1.3769 1.4159 1.0863 1.4231 1.614 1.415 1.359 1.4154 1.4138 1.3699 1.0845 1.0847 1.3719 1.0853 1.4078 1.0823 1.085 1.3113 1.6129 1.6136 1.3835 1.0981 1.0957 1.0957 1.0959 1.0979 1.0961 0.9125 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 122.3487 119.3816 118.2696 115.8019 123.7042 120.4833 123.0966 116.0439 120.8593 118.2792 117.3036 124.4172 119.2302 119.5533 121.2165 121.243 119.11 119.647 120.1388 119.3562 120.5049 118.9358 121.4602 119.6039 121.1946 121.7021 117.1032 121.0598 113.8006 113.1534 110.2656 116.5032 99.9312 101.3336 109.1366 112.5797 113.2737 106.7923 106.7504 107.9521 112.5524 109.1533 113.2216 106.9454 107.904 106.7202 101.791 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 26 0.1896 -178.632 -179.9526 1.2258 -0.0499 179.8995 -179.9092 0.0402 -0.1859 179.6806 178.6765 -1.4569 -62.822 73.1556 -174.155 118.4091 -105.6133 7.0761 0.0405 -179.9327 -179.8198 0.2069 179.9809 -0.1494 0.1087 -179.8933 -179.9201 0.0779 -0.0522 179.983 179.9763 0.0116 -0.107 179.9438 179.8951 -0.0541 -0.1526 179.9983 179.8118 -0.0374 -179.678 0.2213 0.174 -179.9267 -0.0689 179.8344 65.7011 -175.908 -53.0715 -68.7375 49.6534 172.4899 -176.8117 -58.4207 64.4158 175.2317 -66.1922 52.5208 -50.0445 68.5317 -172.7553 57.2027 175.7789 -65.5081 -7.9615 -128.0527 112.1364 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|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. saddle point 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. -0.08009 0.00017 0.00197 0.00224 0.01276 0.01439 0.01539 0.01675 0.01850 0.02024 0.02136 0.02376 0.02444 0.02460 0.02585 0.02656 0.02849 0.02944 0.03222 0.03594 0.03782 0.03851 0.03976 0.04033 0.04455 0.06927 0.07423 0.07882 0.10503 0.10663 0.10964 0.10978 0.11227 0.11627 0.11874 0.11964 0.12283 0.12510 0.12991 0.13482 0.16705 0.18069 0.18300 0.19295 0.19763 0.20314 0.20578 0.21977 0.22100 0.23643 0.24004 0.29050 0.29255 0.32878 0.32972 0.33114 0.33263 0.33739 0.33798 0.35418 0.35811 0.35950 0.36079 0.36168 0.36566 0.37156 0.40227 0.40880 0.44424 0.49114 0.50449 0.50995 0.56052 0.60831 0.82601 R28 A47 R21 A5 A6 1 -0.77675 -0.34269 0.21636 -0.19430 0.15896 A31 A33 D64 D55 D63 Angle between quadratic step and forces= 85.63 degrees. 1 2 0.00075196 0.00000029 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.60192 2.67564 2.05272 2.68936 3.04994 2.67387 2.56819 2.67479 2.67166 2.58882 2.04947 2.04978 2.59243 2.05098 2.66043 2.04533 2.05042 2.47809 3.04788 3.04929 2.61442 2.07514 2.07062 2.07061 2.07093 2.07464 2.07129 1.72447 2.13539 2.08360 2.06419 2.02113 2.15905 2.10283 2.14844 2.02535 2.10939 2.06436 2.04733 2.17149 2.08096 2.08660 2.11563 2.11609 2.07886 2.08823 2.09682 2.08316 2.10321 2.07582 2.11988 2.08748 2.11524 2.12410 2.04384 2.11289 1.98620 1.97490 1.92450 2.03336 1.74413 1.76860 1.90479 1.96489 1.97700 1.86388 1.86315 1.88412 1.96441 1.90508 1.97609 1.86655 1.88328 1.86262 1.77659 0.00331 -3.11772 -3.14077 0.02139 -0.00087 3.13984 -3.14001 0.00070 -0.00324 3.13602 3.11849 -0.02543 -1.09645 1.27681 -3.03958 2.06663 -1.84330 0.12350 0.00071 -3.14042 -3.13845 0.00361 3.14126 -0.00261 0.00190 -3.13973 -3.14020 0.00136 -0.00091 3.14130 3.14118 0.00020 -0.00187 3.14061 3.13976 -0.00094 -0.00266 3.14156 3.13831 -0.00065 -3.13597 0.00386 0.00304 -3.14031 -0.00120 3.13870 1.14670 -3.07017 -0.92627 -1.19970 0.86662 3.01052 -3.08595 -1.01963 1.12427 3.05837 -1.15527 0.91666 -0.87344 1.19610 -3.01515 0.99838 3.06792 -1.14333 -0.13895 -2.23494 1.95715 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 0.00000 -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 0.00000 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 0.00000 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 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00005 0.00006 0.00005 0.00000 0.00009 -0.00016 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00023 -0.00001 -0.00021 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00022 0.00025 -0.00091 -0.00090 -0.00103 -0.00112 -0.00111 -0.00124 -0.00000 -0.00001 -0.00003 -0.00004 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00000 0.00003 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 0.00014 0.00015 0.00015 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00142 0.00140 0.00142 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00005 0.00006 0.00005 0.00000 0.00009 -0.00016 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00023 -0.00001 -0.00021 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00022 0.00025 -0.00091 -0.00090 -0.00103 -0.00112 -0.00111 -0.00124 -0.00000 -0.00001 -0.00003 -0.00004 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00000 0.00003 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 0.00014 0.00015 0.00015 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00142 0.00140 0.00142 2.60193 2.67563 2.05272 2.68936 3.04994 2.67388 2.56819 2.67479 2.67166 2.58882 2.04947 2.04979 2.59243 2.05098 2.66043 2.04533 2.05042 2.47809 3.04788 3.04928 2.61447 2.07514 2.07062 2.07062 2.07093 2.07465 2.07128 1.72441 2.13539 2.08360 2.06419 2.02113 2.15899 2.10289 2.14843 2.02536 2.10939 2.06437 2.04734 2.17148 2.08096 2.08660 2.11563 2.11609 2.07886 2.08823 2.09682 2.08316 2.10321 2.07582 2.11988 2.08748 2.11524 2.12411 2.04383 2.11289 1.98614 1.97496 1.92455 2.03336 1.74422 1.76845 1.90478 1.96489 1.97700 1.86389 1.86314 1.88412 1.96441 1.90507 1.97610 1.86654 1.88329 1.86262 1.77664 0.00328 -3.11795 -3.14077 0.02119 -0.00086 3.13986 -3.14002 0.00070 -0.00322 3.13608 3.11871 -0.02518 -1.09736 1.27590 -3.04061 2.06551 -1.84441 0.12227 0.00070 -3.14043 -3.13848 0.00358 3.14126 -0.00258 0.00188 -3.13975 -3.14021 0.00134 -0.00090 3.14130 3.14118 0.00020 -0.00185 3.14062 3.13978 -0.00094 -0.00264 3.14156 3.13834 -0.00065 -3.13603 0.00382 0.00301 -3.14032 -0.00119 3.13873 1.14674 -3.07012 -0.92622 -1.19969 0.86664 3.01054 -3.08581 -1.01949 1.12441 3.05838 -1.15528 0.91665 -0.87345 1.19608 -3.01518 0.99839 3.06792 -1.14334 -0.13754 -2.23354 1.95857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002649 0.000752 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.186171e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 22 22 22 26 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 22 27 19 20 21 23 24 25 27 1.3769 1.4159 1.0863 1.4231 1.614 1.415 1.359 1.4154 1.4138 1.3699 1.0845 1.0847 1.3719 1.0853 1.4078 1.0823 1.085 1.3113 1.6129 1.6136 1.3835 1.0981 1.0957 1.0957 1.0959 1.0979 1.0961 0.9125 -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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 27 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 22 27 22 27 27 19 20 21 20 21 21 23 24 25 24 25 25 26 122.3487 119.3816 118.2696 115.8019 123.7042 120.4833 123.0966 116.0439 120.8593 118.2792 117.3036 124.4172 119.2302 119.5533 121.2165 121.243 119.11 119.647 120.1388 119.3562 120.5049 118.9358 121.4602 119.6039 121.1946 121.7021 117.1032 121.0598 113.8006 113.1534 110.2656 116.5032 99.9312 101.3336 109.1366 112.5797 113.2737 106.7923 106.7504 107.9521 112.5524 109.1533 113.2216 106.9454 107.904 106.7202 101.791 -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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 22 22 22 27 27 27 2 2 2 18 18 18 27 27 27 2 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 3 17 3 17 5 10 5 10 4 16 4 16 18 22 27 18 22 27 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 26 26 0.1896 -178.632 -179.9526 1.2258 -0.0499 179.8995 -179.9092 0.0402 -0.1859 179.6806 178.6765 -1.4569 -62.822 73.1556 -174.155 118.4091 -105.6133 7.0761 0.0405 -179.9327 -179.8198 0.2069 179.9809 -0.1494 0.1087 -179.8933 -179.9201 0.0779 -0.0522 179.983 179.9763 0.0116 -0.107 179.9438 179.8951 -0.0541 -0.1526 179.9983 179.8118 -0.0374 -179.678 0.2213 0.174 -179.9267 -0.0689 179.8344 65.7011 -175.908 -53.0715 -68.7375 49.6534 172.4899 -176.8117 -58.4207 64.4158 175.2317 -66.1922 52.5208 -50.0445 68.5317 -172.7553 57.2027 175.7789 -65.5081 -7.9615 -128.0527 -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|-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 0.000000 1.376877 0.000000 2.372115 1.423147 0.000000 2.795615 2.495313 1.414951 0.000000 2.427669 2.863169 2.429663 1.415440 0.000000 1.415885 2.446786 2.755234 2.402912 1.369942 0.000000 1.086253 2.131509 3.370494 3.881142 3.391547 2.154424 0.000000 4.206260 3.750207 2.415797 1.413779 2.502871 3.727279 5.292408 0.000000 3.417744 3.947696 3.414988 2.166563 1.084532 2.143128 4.290098 2.758473 0.000000 2.162316 3.411724 3.839678 3.389870 2.126829 1.084699 2.458066 4.621875 2.468624 0.000000 4.981891 4.173027 2.752542 2.414205 3.737205 4.814622 6.044168 1.371853 4.119249 5.797915 0.000000 4.694825 3.584332 2.324980 2.762878 4.175464 4.937104 5.664107 2.394342 4.845467 6.005345 1.407838 0.000000 4.875625 4.646970 3.404099 2.163603 2.754811 4.111372 5.943325 1.085331 2.565854 4.831913 2.138109 3.387799 0.000000 6.051330 5.252985 3.833959 3.407241 4.640823 5.804955 7.118865 2.145533 4.853599 6.746704 1.082343 2.158462 2.487690 0.000000 5.621402 4.407341 3.289602 3.847403 5.258813 5.978504 6.531607 3.386329 5.923302 7.054658 2.177543 1.085036 4.299548 2.504542 0.000000 3.593689 2.360227 1.359027 2.412827 3.683237 4.113932 4.484117 2.762006 4.570892 5.198121 2.375284 1.311348 3.847333 3.340011 2.047787 0.000000 2.639490 1.613959 2.638293 3.965292 4.476567 3.952979 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5.610425 3.689214 2.330978 1.383490 2.298925 3.262988 2.568957 2.627572 2.322763 2.587247 3.280979 2.663346 0.912548 0.000000 1.2332859 0.6663115 0.4851676 1 -507.139215586 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.84D-14 1.19D-09 XBig12= 1.08D+02 5.39D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.84D-14 1.19D-09 XBig12= 1.06D+01 5.26D-01. 81 vectors produced by pass 2 Test12= 1.84D-14 1.19D-09 XBig12= 2.57D-01 7.87D-02. 81 vectors produced by pass 3 Test12= 1.84D-14 1.19D-09 XBig12= 2.48D-03 5.86D-03. 81 vectors produced by pass 4 Test12= 1.84D-14 1.19D-09 XBig12= 1.58D-05 5.71D-04. 81 vectors produced by pass 5 Test12= 1.84D-14 1.19D-09 XBig12= 9.73D-08 3.31D-05. 81 vectors produced by pass 6 Test12= 1.84D-14 1.19D-09 XBig12= 6.20D-10 1.98D-06. 34 vectors produced by pass 7 Test12= 1.84D-14 1.19D-09 XBig12= 3.50D-12 1.44D-07. 3 vectors produced by pass 8 Test12= 1.84D-14 1.19D-09 XBig12= 2.11D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 604 with 84 vectors. Isotropic polarizability for W= 0.000000 180.63 Bohr**3. 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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 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 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 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 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 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 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 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|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 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88467 0.24020 0.22857 0.16693 0.75517 0.53254 0.52274 0.42732 0.46950 0.19421 0.23464 0.36821 -0.07763 0.17098 0.18341 0.00824 0.00371 0.00867 0.00488 0.01731 0.02468 1.10453 0.88460 0.24098 0.23566 0.15140 0.76211 0.54026 0.54520 0.39279 0.44668 0.22458 0.19528 0.33214 -0.26995 0.04800 -0.13210 -0.05393 0.00354 0.00993 0.00794 0.01748 0.01723 1.10446 0.88471 0.21682 0.24478 0.17100 0.76252 0.49746 0.55125 0.44686 0.39740 0.04945 0.17094 0.34296 0.30583 0.31600 0.12984 0.10300 0.00564 0.01468 0.01101 0.03377 0.03218 1.10436 0.88481 0.23764 0.23278 0.17012 0.75834 0.53854 0.53206 0.44708 0.38782 0.19391 0.17477 0.36163 -0.33417 -0.14169 0.12072 -0.09120 0.00430 0.01273 0.00805 0.02193 0.02582 1.10438 0.88471 0.22895 0.23834 0.17342 0.75272 0.52212 0.52801 0.44181 0.45744 0.17092 0.22632 0.37320 0.04727 -0.05866 0.04738 0.03958 0.00383 0.00799 0.00651 0.01923 0.02003 1.10444 0.88468 0.23252 0.24012 0.16347 0.75759 0.52479 0.53504 0.42129 0.44478 0.25362 0.14610 0.36020 0.09175 0.10504 -0.00358 0.01733 0.00372 0.00360 0.01196 0.02299 0.01679 0.27297 0.49108 0.03847 -0.04479 0.00633 0.01234 0.00561 1.10449 0.88461 0.24361 0.23361 0.15552 0.76436 0.53948 0.53087 0.40365 0.45171 0.16397 0.22672 0.33362 -0.62544 -0.07002 0.08027 0.04048 0.00373 0.01090 0.00520 0.01764 0.02244 0.27148 0.49301 0.03376 -0.03039 0.00746 0.01139 0.00609 0.27232 0.49375 0.02196 -0.04807 0.01453 0.00425 0.00558 1.10436 0.88469 0.23950 0.23100 0.17291 0.75083 0.53176 0.52318 0.44415 0.47000 0.18033 0.23537 0.37837 0.33566 0.05565 0.05536 -0.00118 0.00380 0.00799 0.00490 0.01598 0.02220 1.10450 0.88462 0.23774 0.23205 0.16171 0.76382 0.53368 0.51228 0.41639 0.46888 0.22268 0.08159 0.31546 -0.09937 0.08763 0.04342 0.02032 0.00485 0.00532 0.01721 0.03421 0.02367 0.27100 0.49025 0.01521 -0.06053 0.00676 0.01260 0.00501 0.27086 0.48935 0.01204 -0.04289 0.00711 0.01188 0.00587 0.27236 0.48934 0.01485 -0.04957 0.01510 0.00323 0.00496 1.09549 0.89566 0.26288 0.29053 0.22871 0.87399 0.59498 0.64585 0.53366 0.75336 0.30694 0.40920 0.48272 -0.32128 -0.07994 -0.16427 -0.05322 0.00298 0.00566 0.00468 0.01263 0.00802 1.13228 0.85473 0.10598 0.16991 0.19353 0.61416 0.27515 0.39492 0.43493 0.27138 0.12744 0.09818 0.13884 0.02810 0.02246 0.02486 0.02288 0.03877 0.01359 0.02942 0.02030 0.02693 1.10428 0.88497 0.20829 0.21481 0.22099 0.72690 0.49337 0.50580 0.52122 0.50740 0.35118 0.35571 0.35826 0.11995 0.01031 0.01296 -0.02864 0.01016 0.00135 0.00712 0.00483 0.00980 0.26847 0.48840 0.07702 -0.00790 0.01134 0.00649 0.00607 0.27026 0.48624 0.07929 0.00457 0.00785 0.00990 0.00579 0.27019 0.48745 0.07770 -0.00126 0.00524 0.00737 0.01105 1.10428 0.88495 0.20824 0.21297 0.22279 0.72758 0.49332 0.50152 0.52535 0.50505 0.34985 0.35267 0.35985 0.12913 0.01402 0.01922 -0.03496 0.00835 0.00247 0.00811 0.00455 0.00974 0.27024 0.48658 0.08203 0.00952 0.00785 0.00978 0.00595 0.26849 0.48828 0.07222 -0.01231 0.01117 0.00630 0.00637 0.27012 0.48831 0.08030 -0.00420 0.00542 0.00793 0.01037 0.19719 0.40932 0.12672 -0.06907 0.00339 0.04687 0.00214 0.26467 0.57867 0.14812 0.07313 0.00495 0.01201 0.00237 Mulliken charges: 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 C C C C C C H C H H C C H H H N B C H H H C H H H H H -0.473366 0.295641 -0.792552 0.349631 -0.235483 -0.338232 0.217987 0.478563 0.207204 0.235685 -0.646804 -0.072671 0.259713 0.245777 0.249713 0.210762 -0.038782 -0.601014 0.150101 0.136099 0.142265 -0.609035 0.128051 0.159464 0.141758 0.283443 -0.083918 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 22 C C C C C C C C C N B C C -0.255379 0.295641 -0.792552 0.349631 -0.028279 -0.102547 0.738276 -0.401027 0.177042 0.494206 -0.122700 -0.172549 -0.179763 -0.00000 206.918 17.089 225.412 -3.066 -3.008 109.555 208.058 17.017 203.551 -2.450 -2.735 110.767 -794.1488 -5.8935 -0.0004 -0.0003 -0.0001 4.3785 7.9285 17.4966 97.7901 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 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|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 -794.1488 16.6146 97.7867 172.7911 178.0017 199.8464 205.7111 214.4938 237.8654 302.9205 386.4663 438.3468 463.4944 475.3330 488.2954 549.8938 581.7929 583.7877 654.9853 672.8309 683.0503 780.3057 784.1171 813.0901 824.4570 832.9347 849.0690 872.6653 888.8700 944.4524 961.9249 983.0525 1002.7794 1013.2535 1021.2070 1056.5997 1078.3389 1092.6443 1107.5517 1136.3941 1164.2101 1195.8286 1199.2662 1245.6419 1274.4177 1284.4291 1326.6568 1330.6344 1355.2576 1411.5095 1444.1535 1463.6220 1466.7440 1473.1044 1477.5353 1484.7609 1506.7872 1553.5857 1652.1754 1661.1638 1684.7931 1760.7478 2242.4782 3009.8044 3011.7045 3075.6237 3077.9667 3088.1059 3091.3513 3173.7066 3189.9585 3192.3454 3196.3562 3206.9710 3227.8960 1.1251 2.7765 3.3383 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