Gaussian 16 GINC-IRENE3547 ZOUBRITL H_Me-H2 DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 120.9033 0 1 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.4/rA:24nHC3C3C3C3HC3HC3HB4N4HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;s12;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.4441,.4087,.233;1.523,.3007,.1934;2.3266,1.4268,.0777;2.0902,-.9709,.2609;3.7277,1.3507,.0196;1.8578,2.4047,.0301;3.4699,-1.0992,.2113;1.4651,-1.8515,.3516;4.234,.0546,.0924;3.9292,-2.0813,.2623;4.6818,2.6667,-.1847;5.7066,-.0461,.0231;5.8465,2.3936,.2404;5.9676,.978,.0447;4.1591,3.9417,.6819;3.1801,4.3003,.333;4.0547,3.7242,1.7528;4.8474,4.7915,.5909;4.8008,3.0048,-1.7826;5.4525,3.8696,-1.9618;5.1961,2.1784,-2.3906;3.8162,3.2536,-2.2029;6.1205,-.475,.8261;6.0327,-.4377,-.8374; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_Me-H2.log NProcShared=64 Mem=60GB Chk=H_Me-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=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 H_Me-H2 DZ 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 16 17 18 20 21 22 1.085 1.3883 1.394 1.4043 1.0855 1.3865 1.0837 1.3933 1.6383 1.389 1.0854 1.4777 1.2695 1.6278 1.6376 1.0571 1.0 1.0 1.0995 1.0978 1.0973 1.0976 1.0995 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 9 14 14 23 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 14 23 24 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 119.8646 119.5798 120.5556 122.483 118.9705 118.5466 119.1826 120.7016 120.1158 114.2517 122.8657 122.827 118.2661 120.2093 121.5243 125.2607 115.0303 119.7074 108.6459 112.073 109.2583 106.5476 107.7312 112.397 100.3086 113.835 113.0772 107.2707 108.447 112.8355 111.8708 113.2436 111.1646 106.827 106.2369 107.0966 111.4151 114.2381 110.7823 106.7595 106.9254 106.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 14 23 24 14 23 24 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 -179.9005 0.0993 0.171 -179.8292 -179.9143 0.0445 0.0145 179.9732 -0.1961 177.1599 179.8041 -2.8399 -0.1529 -179.9866 179.8881 0.0543 0.0497 179.5851 -177.3075 2.2279 158.3185 40.8544 -84.3998 -24.5505 -142.0146 92.7312 0.1228 -179.3925 179.9543 0.439 6.2452 120.4655 -109.0378 -174.1916 -59.9713 70.5254 -65.4733 55.3168 175.9394 175.8156 -63.3944 57.2282 58.0356 178.8256 -60.5517 -178.7181 -57.6365 62.3792 -60.8608 60.2208 -179.7635 56.2157 177.2974 -62.6869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00231 0.00433 0.00843 0.01528 0.01800 0.02131 0.02185 0.02205 0.02223 0.02233 0.02254 0.03060 0.03641 0.04883 0.05000 0.05109 0.05202 0.05306 0.05861 0.06478 0.08759 0.13336 0.14508 0.15874 0.15986 0.16000 0.16000 0.16000 0.16001 0.16012 0.16030 0.16113 0.16332 0.16871 0.17367 0.18531 0.19517 0.21544 0.21775 0.21997 0.22231 0.22562 0.24436 0.25781 0.33088 0.33747 0.33783 0.33871 0.33922 0.33957 0.33988 0.35330 0.35363 0.35410 0.35555 0.37949 0.40758 0.42225 0.44925 0.46294 0.46409 0.47457 0.47643 0.47717 0.64343 -8.10850760e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.05269 2.63032 2.63770 2.65336 2.05338 2.62667 2.05006 2.63548 3.09243 2.62387 2.05427 2.79081 2.41220 3.07169 3.10107 2.01651 1.92581 1.92830 2.07946 2.07543 2.07423 2.07459 2.08286 2.07636 2.09080 2.08507 2.10731 2.13466 2.07953 2.06898 2.08124 2.10604 2.09590 1.99010 2.18663 2.10595 2.05439 2.11085 2.11794 2.19864 1.99419 2.09028 1.86335 1.97133 1.90909 1.87049 1.87860 1.96543 1.79333 1.98042 1.96643 1.93363 1.88609 1.90007 1.94920 1.97796 1.94430 1.86379 1.85251 1.86902 1.94520 2.00392 1.93416 1.85854 1.86580 1.84813 -3.14141 0.00606 0.00562 -3.13009 -3.13727 0.00014 -0.00109 3.13631 -0.00302 3.10451 3.13273 -0.04292 -0.00549 3.13598 3.14026 -0.00145 -0.00419 -3.13214 -3.11346 0.04177 2.53385 0.48240 -1.72140 -0.64391 -2.69536 1.38403 0.00852 3.13580 -3.13295 -0.00567 0.29180 2.38039 -1.73354 -2.83708 -0.74849 1.42077 -1.15664 0.94926 3.05838 3.07929 -1.09799 1.01112 1.01672 3.12262 -1.05145 -3.08100 -0.96612 1.12660 -1.06278 1.05210 -3.13836 0.99503 3.10991 -1.08056 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 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00006 0.00003 -0.00001 -0.00006 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00004 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00008 -0.00002 0.00006 -0.00004 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00008 0.00004 -0.00007 0.00002 0.00003 -0.00000 0.00001 -0.00003 -0.00006 0.00008 0.00004 0.00017 0.00009 0.00019 0.00004 -0.00003 0.00007 0.00000 0.00004 -0.00001 0.00003 -0.00016 -0.00014 -0.00021 -0.00020 -0.00018 -0.00025 -0.00001 0.00002 0.00003 -0.00009 -0.00006 -0.00005 -0.00011 -0.00008 -0.00007 0.00007 0.00009 0.00009 0.00011 0.00013 0.00012 0.00013 0.00015 0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 0.00007 -0.00006 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00004 -0.00005 0.00003 0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00003 0.00002 0.00005 0.00001 -0.00004 -0.00000 -0.00005 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00006 0.00001 0.00005 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00003 0.00005 0.00007 0.00008 0.00002 0.00004 0.00005 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00003 -0.00008 -0.00000 0.00006 -0.00012 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00009 0.00006 0.00003 -0.00008 0.00004 -0.00001 0.00003 -0.00000 -0.00002 -0.00004 -0.00004 0.00010 -0.00006 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00003 0.00001 0.00006 0.00005 -0.00011 0.00004 -0.00013 -0.00000 0.00005 -0.00005 0.00000 -0.00004 -0.00008 0.00011 0.00008 0.00022 0.00010 0.00023 0.00005 -0.00008 0.00006 0.00002 0.00005 -0.00003 0.00000 -0.00017 -0.00015 -0.00018 -0.00020 -0.00018 -0.00021 0.00004 0.00009 0.00011 -0.00007 -0.00002 -0.00000 -0.00010 -0.00005 -0.00004 0.00008 0.00011 0.00007 0.00008 0.00012 0.00008 0.00013 0.00017 0.00013 2.05269 2.63031 2.63770 2.65337 2.05338 2.62666 2.05006 2.63546 3.09242 2.62387 2.05427 2.79083 2.41212 3.07169 3.10113 2.01640 1.92580 1.92829 2.07946 2.07543 2.07423 2.07459 2.08285 2.07636 2.09080 2.08506 2.10731 2.13467 2.07953 2.06897 2.08124 2.10603 2.09591 1.99008 2.18663 2.10597 2.05438 2.11086 2.11794 2.19866 1.99417 2.09027 1.86338 1.97139 1.90899 1.87055 1.87863 1.96535 1.79337 1.98041 1.96646 1.93363 1.88607 1.90004 1.94916 1.97806 1.94424 1.86379 1.85250 1.86902 1.94522 2.00391 1.93413 1.85856 1.86581 1.84813 -3.14141 0.00607 0.00558 -3.13012 -3.13729 0.00017 -0.00108 3.13637 -0.00297 3.10440 3.13277 -0.04305 -0.00549 3.13603 3.14021 -0.00145 -0.00423 -3.13222 -3.11334 0.04185 2.53407 0.48250 -1.72117 -0.64386 -2.69544 1.38408 0.00854 3.13585 -3.13298 -0.00567 0.29164 2.38025 -1.73372 -2.83728 -0.74867 1.42055 -1.15660 0.94935 3.05848 3.07922 -1.09801 1.01112 1.01662 3.12257 -1.05149 -3.08092 -0.96601 1.12668 -1.06269 1.05222 -3.13828 0.99516 3.11007 -1.08043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.000717 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.774650e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 16 17 18 20 21 22 1.0862 1.3919 1.3958 1.4041 1.0866 1.39 1.0848 1.3946 1.6364 1.3885 1.0871 1.4768 1.2765 1.6255 1.641 1.0671 1.0191 1.0204 1.1004 1.0983 1.0976 1.0978 1.1022 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 9 14 14 23 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 14 23 24 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 119.794 119.4655 120.7397 122.3071 119.1483 118.5438 119.2464 120.667 120.0862 114.0242 125.2849 120.6621 117.7079 120.9429 121.3492 125.9728 114.2585 119.7642 106.7619 112.949 109.3826 107.1712 107.6357 112.6108 102.7505 113.4696 112.6679 110.7887 108.0647 108.8662 111.6809 113.3289 111.4001 106.7871 106.1408 107.0872 111.4517 114.8164 110.8194 106.4866 106.9027 105.8898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 14 23 24 14 23 24 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -179.9893 0.3475 0.322 -179.3412 -179.7522 0.0078 -0.0625 179.6975 -0.173 177.8755 179.4921 -2.4593 -0.3147 179.6782 179.9238 -0.0833 -0.2399 -179.4587 -178.3881 2.3931 145.1789 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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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 24 24 24 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 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-0.00877 0.07889 -0.20604 -0.09543 -0.14064 0.00059 -0.00602 -0.00133 0.00114 0.00288 0.00010 0.00158 0.00220 -0.00054 0.00186 -0.00435 -0.00484 0.00172 0.01075 -0.00187 0.00125 0.00216 -0.00021 -0.00088 0.00336 -0.00477 -0.00580 -0.00269 -0.00849 -0.00079 -0.00093 0.00322 0.00253 -0.00149 0.00118 -0.00090 -0.00140 0.00062 0.00393 -0.00020 -0.00027 0.00016 0.00141 -0.00001 -0.00001 0.00621 0.00885 0.00159 0.00067 -0.00078 -0.00018 -0.00471 0.00089 0.00025 -0.00231 0.01865 0.10729 0.02196 -0.00874 -0.04463 0.00043 -0.02918 -0.00651 0.00375 -0.01560 0.01791 0.13342 0.03046 -0.01102 -0.07091 0.00795 -0.13346 -0.08636 -0.05691 -0.25730 -0.00020 -0.00118 -0.00067 -0.00160 0.00046 -0.00008 -0.00025 0.00162 0.00058 0.00014 0.00011 -0.00154 -0.00003 0.00157 0.00083 -0.00013 -0.00022 -0.00138 -0.00047 -0.00095 0.00557 -0.00265 -0.00105 0.00072 0.00555 -0.00000 0.00238 0.00039 -0.00092 0.00028 -0.07629 -0.02174 -0.01786 -0.08045 -0.03081 -0.00818 0.01249 0.00859 -0.00437 -0.00618 -0.09523 -0.03053 -0.02162 -0.11657 -0.05832 0.00700 -0.04225 -0.36754 -0.25218 -0.37716 0.00141 0.00236 0.00006 -0.00082 -0.00015 -0.00079 -0.00018 -0.00141 -0.00032 -0.00054 -0.00321 0.00165 0.00020 -0.00178 -0.00270 -0.00009 0.00035 0.00489 0.00100 0.00139 0.00476 -0.00196 -0.00100 -0.00006 0.00508 0.00090 0.00108 -0.00261 0.00096 0.00053 -0.07339 -0.02444 0.02086 0.07640 -0.03784 0.00641 0.00548 -0.00541 -0.00090 0.01208 -0.08648 -0.03330 0.01445 0.09971 -0.07013 -0.04261 -0.03497 -0.07753 -0.02653 -0.10317 -0.00354 0.00108 0.00086 0.00094 -0.00289 0.00024 0.00011 -0.00022 0.00012 0.00097 0.00102 0.00226 0.00089 0.00066 -0.00054 0.00073 0.00012 -0.00196 -0.00077 -0.00054 0.00467 -0.00214 -0.00097 0.00122 0.00486 -0.00128 0.00092 -0.00075 0.00025 -0.00130 0.01267 -0.01381 0.03746 0.00310 -0.02287 0.06368 0.00895 -0.08844 0.08009 0.09352 0.02105 -0.01815 0.02501 0.00498 -0.03181 0.24921 -0.09198 -0.91013 0.87221 0.91581 0.00033 0.00091 0.00138 -0.00182 -0.00019 0.00234 0.00339 -0.00275 -0.00106 0.00991 0.00109 0.00058 0.00100 -0.00248 0.00067 -0.00176 0.00135 0.00545 -0.00981 -0.00621 0.00100 0.00004 0.00032 -0.00162 -0.00001 0.00111 -0.00062 -0.00785 0.00254 0.00223 -0.03049 0.01658 -0.05239 0.02079 0.02300 -0.07909 -0.04079 -0.09266 -0.06071 -0.07228 -0.03713 0.00612 -0.05201 0.01252 0.02860 -0.26509 -0.12016 -0.99300 -0.57536 -0.75454 0.00029 0.00155 -0.00133 -0.00110 0.00128 -0.00448 -0.00252 -0.00062 -0.00635 0.00083 0.00078 0.00086 -0.00064 -0.00312 0.00061 0.00190 -0.00016 -0.00116 0.00217 0.00365 -0.00028 0.00069 -0.00022 0.00074 -0.00017 0.00165 0.00158 0.01131 0.00428 0.00674 1 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 N 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 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 1 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 N 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ 0.53311 0.32649 0.00742 0.00188 0.00264 1.99656 0.67984 0.74292 0.75956 0.55192 0.49030 0.24899 0.17191 0.42453 0.00268 0.00236 0.00668 0.01337 0.01005 1.99655 0.67784 0.75196 0.74635 0.55567 0.53322 0.22152 0.25347 0.43469 0.00279 0.00471 0.00315 0.01087 0.01406 1.99649 0.67624 0.74292 0.75005 0.57255 0.50557 0.20466 0.24160 0.43505 0.00285 0.00517 0.00361 0.01078 0.01231 1.99697 0.68467 0.76056 0.77441 0.48978 0.52259 0.14390 0.13033 0.33994 0.00271 0.00538 0.00587 0.01201 0.00813 0.53167 0.33691 0.00281 0.00680 0.00255 1.99653 0.67695 0.75785 0.73575 0.57746 0.46800 0.21294 0.21133 0.43743 0.00298 0.00627 0.00366 0.00915 0.01268 0.53235 0.32363 0.00367 0.00569 0.00279 1.99645 0.67817 0.58561 0.80460 0.65271 0.44896 0.11670 0.17950 0.46549 0.00406 0.00488 0.00770 0.02220 0.01347 0.53023 0.32726 0.00285 0.00654 0.00278 1.99659 0.49255 0.48331 0.53332 0.52750 0.26229 0.14932 0.15664 0.16526 0.01350 0.00978 0.00882 0.00854 0.01449 1.99675 0.77000 0.84644 0.88471 0.83979 0.81279 0.45078 0.49532 0.47641 0.00585 0.00841 0.00387 0.00536 0.00660 0.52240 0.68643 0.00251 0.00150 0.00178 0.44944 0.19295 0.00411 0.02085 0.00396 1.99661 0.64402 0.68043 0.72198 0.68598 0.63634 0.34655 0.39914 0.34251 0.00833 0.00394 0.00152 0.00289 0.00744 0.52393 0.39228 0.00524 0.00336 0.00344 0.52465 0.38994 0.00267 0.00304 0.00619 0.52410 0.38538 0.00435 0.00502 0.00256 1.99662 0.64647 0.67716 0.66564 0.73500 0.62351 0.34208 0.32100 0.40422 0.00274 0.00642 0.00501 0.00291 0.00741 0.52358 0.37824 0.00399 0.00474 0.00313 0.52797 0.42937 0.00308 0.00486 0.00406 0.52295 0.38049 0.00532 0.00260 0.00400 0.49752 0.12190 0.00583 0.00843 0.00771 0.49551 0.11651 0.00473 0.00455 0.01285 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.128473 -0.101686 -0.206854 -0.159856 0.122754 0.119266 -0.108963 0.131863 0.019501 0.130347 0.178089 -0.603081 -0.214611 0.328693 -0.477671 0.071746 0.073510 0.078584 -0.436179 0.086313 0.030666 0.084634 0.358609 0.365851 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.345919 -0.335555 -0.330317 -0.323985 -0.299298 0.061694 0.074121 0.121249 0.170354 0.181410 1.066152 1.325369 1.154259 1.080721 1.170409 1.317896 1.347701 1.128104 1.084697 1.124189 3.900146370573D+02 2.8780 -8.0971 -0.0636 8.5936 -27.9508 -82.0625 -67.1949 -39.6093 -1.2129 0.4253 31.1186 -22.9931 -8.1255 -39.6093 -1.2129 0.4253 -425.0014 -316.6268 14.1116 -329.7915 -275.8051 -3.4377 -249.2546 -89.3236 4.0990 4.1752 -4078.0026 -2086.0924 -290.3720 -2045.2337 80.2360 -1394.5907 45.8804 145.2206 82.3143 -1759.6648 -1101.0158 -384.4343 46.7629 50.9116 -402.2345 0 -392.7521628 4.169E-9 8.288E-6 23.1358904,-17.0947914,-6.0410989,-29.4485718,-0.901779,0.316172 C01 [X(C8H14B1N1)] 1.1322847 -3.1856374 -0.0250034 0.000000893 -0.000008779 -0.000006741 0.000002788 -0.000001063 -0.000005157 -0.000005790 -0.000009098 -0.000006634 0.000007686 -0.000007480 -0.000006865 0.000011395 -0.000004842 -0.000000635 -0.000000887 -0.000004705 -0.000000717 0.000001760 -0.000003316 -0.000003696 0.000004166 -0.000004875 -0.000012366 -0.000008756 0.000004636 -0.000002759 0.000006315 0.000000240 -0.000008679 0.000002240 0.000001914 0.000028227 0.000013320 0.000033347 0.000007514 -0.000009055 -0.000001077 -0.000000480 -0.000006461 -0.000025154 -0.000010710 -0.000005281 -0.000004715 0.000005730 -0.000005440 -0.000002957 0.000003869 -0.000007326 0.000000258 0.000005142 -0.000005722 -0.000001285 0.000007962 -0.000002360 0.000011374 -0.000007613 -0.000001763 0.000005888 0.000006017 0.000001106 0.000005690 0.000002595 -0.000000051 0.000003757 0.000005424 0.000000759 0.000004047 -0.000003576 0.000006467 0.000008197 0.000004149 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.4/rA:24nHC3C3C3C3HC3HC3HB4N4HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;s12;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.4283,.3635,.4608;1.504,.2776,.3366;2.2818,1.4269,.2297;2.0911,-.988,.2925;3.6757,1.3773,.0677;1.799,2.3991,.2781;3.4686,-1.0925,.1386;1.4843,-1.8829,.3808;4.1971,.0844,.0287;3.9552,-2.064,.1059;4.653,2.6771,-.1144;5.6644,.0264,-.1289;5.7507,2.3977,.474;5.968,1.0171,.1262;4.0606,4.0186,.5868;3.1404,4.3637,.0917;3.8175,3.883,1.6492;4.7724,4.8517,.5226;4.9833,2.8912,-1.7075;5.6872,3.7191,-1.8639;5.4167,2.0125,-2.2123;4.0699,3.1388,-2.2659;6.1113,-.6572,.4806;5.9496,-.1539,-1.092; Gaussian 16 GINC-IRENE3547 ZOUBRITL H_Me-H2 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 0 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.4/rA:24nHC3C3C3C3HC3HC3HB4N4HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;s12;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.4283,.3635,.4608;1.504,.2776,.3366;2.2818,1.4269,.2297;2.0911,-.988,.2925;3.6757,1.3773,.0677;1.799,2.3991,.2781;3.4686,-1.0925,.1386;1.4843,-1.8829,.3808;4.1971,.0844,.0287;3.9552,-2.064,.1059;4.653,2.6771,-.1144;5.6643,.0264,-.1289;5.7507,2.3977,.474;5.968,1.0171,.1262;4.0606,4.0186,.5868;3.1404,4.3637,.0917;3.8176,3.883,1.6492;4.7724,4.8517,.5226;4.9833,2.8912,-1.7075;5.6872,3.7191,-1.8639;5.4167,2.0125,-2.2123;4.0699,3.1388,-2.2659;6.1113,-.6572,.4806;5.9496,-.1539,-1.092; H_Me-H2 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 16 17 18 20 21 22 1.0862 1.3919 1.3958 1.4041 1.0866 1.39 1.0848 1.3946 1.6364 1.3885 1.0871 1.4768 1.2765 1.6255 1.641 1.0671 1.0191 1.0204 1.1004 1.0983 1.0976 1.0978 1.1022 1.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 9 14 14 23 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 14 23 24 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 119.794 119.4655 120.7397 122.3071 119.1483 118.5438 119.2464 120.667 120.0862 114.0242 125.2849 120.6621 117.7079 120.9429 121.3492 125.9728 114.2585 119.7642 106.7619 112.949 109.3826 107.1712 107.6357 112.6108 102.7505 113.4696 112.6679 110.7887 108.0647 108.8662 111.6809 113.3289 111.4001 106.7871 106.1408 107.0872 111.4517 114.8164 110.8194 106.4866 106.9027 105.8898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 14 23 24 14 23 24 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 -179.9893 0.3475 0.322 -179.3412 -179.7522 0.0078 -0.0625 179.6975 -0.173 177.8755 179.4921 -2.4593 -0.3147 179.6782 179.9238 -0.0833 -0.2399 -179.4587 -178.3881 2.3931 145.1789 27.6393 -98.629 -36.8932 -154.4329 79.2989 0.4884 179.6679 -179.5045 -0.325 16.7191 136.3865 -99.3244 -162.5526 -42.8852 81.4039 -66.2706 54.3886 175.232 176.4305 -62.9103 57.9331 58.2537 178.9129 -60.2437 -176.5281 -55.3544 64.5495 -60.8927 60.281 -179.815 57.0107 178.1845 -61.9116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00222 0.00385 0.00707 0.01531 0.01665 0.01759 0.01926 0.02206 0.02583 0.02676 0.02756 0.03051 0.03444 0.03594 0.03882 0.04021 0.04100 0.04261 0.05006 0.05594 0.08430 0.09822 0.09845 0.10571 0.10742 0.11112 0.11301 0.11700 0.11752 0.12348 0.12535 0.12614 0.13545 0.14231 0.14472 0.15224 0.16484 0.17349 0.18110 0.19386 0.19726 0.21019 0.22026 0.23471 0.25034 0.28285 0.32401 0.32963 0.33372 0.33450 0.33915 0.33996 0.35484 0.36322 0.36448 0.36616 0.36942 0.38106 0.42907 0.44878 0.45425 0.47052 0.49110 0.52484 0.72418 Angle between quadratic step and forces= 66.61 degrees. 1 2 0.00019974 0.00000002 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 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 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 2.05269 2.63032 2.63770 2.65336 2.05338 2.62667 2.05006 2.63548 3.09243 2.62387 2.05427 2.79081 2.41220 3.07169 3.10107 2.01651 1.92581 1.92830 2.07946 2.07543 2.07423 2.07459 2.08286 2.07636 2.09080 2.08507 2.10731 2.13466 2.07953 2.06898 2.08124 2.10604 2.09590 1.99010 2.18663 2.10595 2.05439 2.11085 2.11794 2.19864 1.99419 2.09028 1.86335 1.97133 1.90909 1.87049 1.87860 1.96543 1.79333 1.98042 1.96643 1.93363 1.88609 1.90007 1.94920 1.97796 1.94430 1.86379 1.85251 1.86902 1.94520 2.00392 1.93416 1.85854 1.86580 1.84813 -3.14141 0.00606 0.00562 -3.13009 -3.13727 0.00014 -0.00109 3.13631 -0.00302 3.10451 3.13273 -0.04292 -0.00549 3.13598 3.14026 -0.00145 -0.00419 -3.13214 -3.11346 0.04177 2.53385 0.48240 -1.72140 -0.64391 -2.69536 1.38403 0.00852 3.13580 -3.13295 -0.00567 0.29180 2.38039 -1.73354 -2.83708 -0.74849 1.42077 -1.15664 0.94926 3.05838 3.07929 -1.09799 1.01112 1.01672 3.12262 -1.05145 -3.08100 -0.96612 1.12660 -1.06278 1.05210 -3.13836 0.99503 3.10991 -1.08056 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 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00003 -0.00010 -0.00002 0.00009 -0.00014 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00004 0.00008 -0.00015 0.00008 0.00004 -0.00008 0.00005 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00011 -0.00006 0.00000 -0.00000 -0.00001 0.00005 -0.00003 -0.00004 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00006 0.00003 -0.00014 0.00002 -0.00015 -0.00000 0.00005 -0.00005 -0.00000 -0.00002 -0.00006 0.00015 0.00010 0.00025 0.00008 0.00025 0.00007 -0.00010 0.00006 0.00000 0.00005 -0.00005 0.00000 -0.00022 -0.00021 -0.00023 -0.00026 -0.00026 -0.00028 0.00009 0.00014 0.00016 -0.00006 -0.00001 0.00000 -0.00012 -0.00006 -0.00005 0.00007 0.00011 0.00005 0.00007 0.00010 0.00004 0.00015 0.00018 0.00012 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00003 -0.00010 -0.00002 0.00009 -0.00014 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00004 0.00008 -0.00015 0.00008 0.00004 -0.00008 0.00005 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00011 -0.00006 0.00000 -0.00000 -0.00001 0.00005 -0.00003 -0.00004 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00006 0.00003 -0.00014 0.00002 -0.00015 -0.00000 0.00005 -0.00005 -0.00000 -0.00002 -0.00006 0.00015 0.00010 0.00025 0.00008 0.00025 0.00007 -0.00010 0.00006 0.00000 0.00005 -0.00005 0.00000 -0.00022 -0.00021 -0.00023 -0.00026 -0.00026 -0.00028 0.00009 0.00014 0.00016 -0.00006 -0.00001 0.00000 -0.00012 -0.00006 -0.00005 0.00007 0.00011 0.00005 0.00007 0.00010 0.00004 0.00015 0.00018 0.00012 2.05269 2.63031 2.63771 2.65338 2.05338 2.62666 2.05006 2.63545 3.09243 2.62388 2.05427 2.79084 2.41210 3.07167 3.10116 2.01637 1.92580 1.92829 2.07946 2.07543 2.07423 2.07459 2.08286 2.07636 2.09081 2.08506 2.10731 2.13467 2.07954 2.06896 2.08124 2.10603 2.09592 1.99008 2.18663 2.10597 2.05439 2.11086 2.11794 2.19866 1.99419 2.09026 1.86339 1.97141 1.90894 1.87057 1.87864 1.96535 1.79339 1.98040 1.96645 1.93361 1.88607 1.90006 1.94916 1.97807 1.94424 1.86379 1.85250 1.86901 1.94525 2.00390 1.93412 1.85855 1.86582 1.84812 -3.14141 0.00606 0.00559 -3.13012 -3.13728 0.00017 -0.00108 3.13638 -0.00299 3.10437 3.13275 -0.04307 -0.00549 3.13602 3.14021 -0.00145 -0.00420 -3.13221 -3.11331 0.04187 2.53410 0.48248 -1.72116 -0.64384 -2.69546 1.38409 0.00853 3.13585 -3.13299 -0.00567 0.29159 2.38018 -1.73377 -2.83734 -0.74874 1.42049 -1.15655 0.94940 3.05853 3.07923 -1.09800 1.01113 1.01660 3.12256 -1.05150 -3.08092 -0.96601 1.12665 -1.06271 1.05221 -3.13832 0.99517 3.11009 -1.08044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.000845 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.714240e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 16 17 18 20 21 22 1.0862 1.3919 1.3958 1.4041 1.0866 1.39 1.0848 1.3946 1.6364 1.3885 1.0871 1.4768 1.2765 1.6255 1.641 1.0671 1.0191 1.0204 1.1004 1.0983 1.0976 1.0978 1.1022 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 9 14 14 23 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 14 23 24 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 119.794 119.4655 120.7397 122.3071 119.1483 118.5438 119.2464 120.667 120.0862 114.0242 125.2849 120.6621 117.7079 120.9429 121.3492 125.9728 114.2585 119.7642 106.7619 112.949 109.3826 107.1712 107.6357 112.6108 102.7505 113.4696 112.6679 110.7887 108.0647 108.8662 111.6809 113.3289 111.4001 106.7871 106.1408 107.0872 111.4517 114.8164 110.8194 106.4866 106.9027 105.8898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 14 23 24 14 23 24 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -179.9893 0.3475 0.322 -179.3412 -179.7522 0.0078 -0.0625 179.6975 -0.173 177.8755 179.4921 -2.4593 -0.3147 179.6782 179.9238 -0.0833 -0.2399 -179.4587 -178.3881 2.3931 145.1789 27.6393 -98.629 -36.8932 -154.4329 79.2989 0.4884 179.6679 -179.5045 -0.325 16.7191 136.3865 -99.3244 -162.5526 -42.8852 81.4039 -66.2706 54.3886 175.232 176.4305 -62.9103 57.9331 58.2537 178.9129 -60.2437 -176.5281 -55.3544 64.5495 -60.8927 60.281 -179.815 57.0107 178.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.086237 0.000000 2.149379 1.391906 0.000000 2.149374 1.395808 2.423180 0.000000 3.424591 2.449073 1.404100 2.855826 0.000000 2.460908 2.142767 1.086602 3.399692 2.147149 0.000000 3.386331 2.403346 2.786408 1.389972 2.479486 3.872788 0.000000 2.483482 2.160979 3.407832 1.084845 3.940656 4.294766 2.149591 0.000000 3.803760 2.717548 2.347543 2.377954 1.394634 3.342307 1.388493 3.369479 0.000000 4.296297 3.397792 3.873251 2.160467 3.452869 4.959703 1.087074 2.492771 2.163371 0.000000 4.850979 3.984682 2.702588 4.490187 1.636445 2.894226 3.959443 5.574907 2.636422 4.797313 0.000000 5.279945 4.193873 3.678514 3.738242 2.412148 4.553722 2.478887 4.623629 1.476832 2.710368 2.837184 0.000000 5.697954 4.748560 3.610467 4.988819 2.347809 3.956580 4.183553 6.044363 2.821936 4.823491 1.276481 2.448256 0.000000 5.588142 4.529733 3.710304 4.367809 2.321179 4.394706 3.270684 5.345821 2.003832 3.680301 2.131431 1.067091 1.440233 0.000000 5.154621 4.538154 3.163688 5.388114 2.719268 2.798770 5.164816 6.442660 3.975974 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Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=562641666. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.53D-15 1.33D-09 XBig12= 6.09D+01 3.18D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.53D-15 1.33D-09 XBig12= 4.54D+00 3.12D-01. 72 vectors produced by pass 2 Test12= 8.53D-15 1.33D-09 XBig12= 5.16D-02 4.48D-02. 72 vectors produced by pass 3 Test12= 8.53D-15 1.33D-09 XBig12= 3.87D-04 3.03D-03. 72 vectors produced by pass 4 Test12= 8.53D-15 1.33D-09 XBig12= 1.84D-06 1.65D-04. 72 vectors produced by pass 5 Test12= 8.53D-15 1.33D-09 XBig12= 6.82D-09 9.44D-06. 52 vectors produced by pass 6 Test12= 8.53D-15 1.33D-09 XBig12= 2.84D-11 4.54D-07. 4 vectors produced by pass 7 Test12= 8.53D-15 1.33D-09 XBig12= 1.12D-13 2.78D-08. 1 vectors produced by pass 8 Test12= 8.53D-15 1.33D-09 XBig12= 4.08D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 489 with 75 vectors. Isotropic polarizability for W= 0.000000 117.08 Bohr**3. 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0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 N 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ 0.53311 0.32649 0.00742 0.00188 0.00264 1.99656 0.67984 0.74292 0.75956 0.55192 0.49030 0.24899 0.17191 0.42453 0.00268 0.00236 0.00668 0.01337 0.01005 1.99655 0.67784 0.75196 0.74635 0.55567 0.53322 0.22152 0.25347 0.43469 0.00279 0.00471 0.00315 0.01087 0.01406 1.99649 0.67624 0.74292 0.75005 0.57255 0.50557 0.20466 0.24160 0.43505 0.00285 0.00517 0.00361 0.01078 0.01231 1.99697 0.68467 0.76056 0.77441 0.48978 0.52259 0.14390 0.13033 0.33994 0.00271 0.00538 0.00587 0.01201 0.00813 0.53167 0.33691 0.00281 0.00680 0.00255 1.99653 0.67695 0.75785 0.73575 0.57746 0.46800 0.21294 0.21133 0.43743 0.00298 0.00627 0.00366 0.00915 0.01268 0.53235 0.32363 0.00367 0.00569 0.00279 1.99645 0.67817 0.58561 0.80460 0.65271 0.44896 0.11670 0.17950 0.46549 0.00406 0.00488 0.00770 0.02220 0.01347 0.53023 0.32726 0.00285 0.00654 0.00278 1.99659 0.49255 0.48331 0.53332 0.52750 0.26229 0.14932 0.15664 0.16526 0.01350 0.00978 0.00882 0.00854 0.01449 1.99675 0.77000 0.84644 0.88471 0.83979 0.81279 0.45078 0.49532 0.47641 0.00585 0.00841 0.00387 0.00536 0.00660 0.52240 0.68643 0.00251 0.00150 0.00178 0.44944 0.19295 0.00411 0.02085 0.00396 1.99661 0.64402 0.68043 0.72198 0.68598 0.63634 0.34655 0.39914 0.34251 0.00833 0.00394 0.00152 0.00289 0.00744 0.52393 0.39228 0.00524 0.00336 0.00344 0.52465 0.38994 0.00267 0.00304 0.00619 0.52410 0.38538 0.00435 0.00502 0.00256 1.99662 0.64647 0.67716 0.66564 0.73500 0.62351 0.34208 0.32100 0.40422 0.00274 0.00642 0.00501 0.00291 0.00741 0.52358 0.37824 0.00399 0.00474 0.00313 0.52797 0.42937 0.00308 0.00486 0.00406 0.52295 0.38049 0.00532 0.00260 0.00400 0.49752 0.12190 0.00583 0.00843 0.00771 0.49551 0.11651 0.00473 0.00455 0.01285 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.128473 -0.101686 -0.206854 -0.159856 0.122754 0.119266 -0.108962 0.131863 0.019501 0.130347 0.178089 -0.603081 -0.214611 0.328693 -0.477671 0.071746 0.073510 0.078584 -0.436179 0.086313 0.030666 0.084634 0.358609 0.365851 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 15 19 C C C C C C B N C C 0.026787 -0.087588 -0.027993 0.122754 0.021385 0.019501 -0.036522 0.450072 -0.253830 -0.234565 0.00000 133.207 7.039 145.718 -10.010 -3.873 72.309 131.928 0.216 137.091 -6.724 -1.985 74.429 -14.2344 -1.7433 0.0006 0.0008 0.0009 26.6724 79.6936 104.7133 176.7790 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 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 79.4240 104.6717 176.7651 211.1912 217.8696 223.7769 250.1651 312.6998 333.4686 386.7279 445.2601 451.0394 500.1722 547.5967 569.7519 687.9279 741.3780 761.0533 767.7869 785.5825 822.1780 828.1583 892.1289 915.9959 962.1532 980.3128 1022.0872 1036.8032 1069.1956 1078.5453 1100.9770 1116.3841 1133.5013 1178.4570 1196.3973 1205.5094 1269.6859 1311.9214 1337.7873 1343.6503 1359.6475 1483.6808 1487.2479 1496.4117 1499.2616 1502.9912 1506.5848 1527.2054 1622.9951 1656.7053 1663.2084 1697.4550 2002.9171 2790.2367 2999.4871 3017.0698 3066.8726 3082.1665 3100.0383 3101.8769 3202.3178 3206.7953 3218.9805 3236.3136 3513.0527 3592.7130 2.7814 3.1180 1.8821 1.2937 2.0214 1.1664 2.5276 3.1652 1.1909 2.3079 2.8987 2.7510 3.4053 3.4108 4.5213 4.1853 2.3086 1.4232 1.2361 2.0614 1.8724 2.5633 1.3173 1.5078 1.4843 1.6600 1.3210 2.5221 1.8535 1.7451 1.7652 1.6667 1.7651 1.6696 1.1974 2.3646 1.3658 1.6181 1.3134 1.3236 3.3491 1.1361 1.1886 1.1666 1.1970 1.3018 1.1631 2.2543 1.2409 2.4130 1.3133 4.0656 1.0696 1.0785 1.0444 1.0388 1.0901 1.0971 1.1005 1.0999 1.0863 1.0902 1.0937 1.0978 1.0533 1.0943 0.0103 0.0201 0.0346 0.0340 0.0565 0.0344 0.0932 0.1824 0.0780 0.2034 0.3386 0.3297 0.5019 0.6026 0.8647 1.1670 0.7476 0.4857 0.4293 0.7495 0.7457 1.0358 0.6177 0.7454 0.8096 0.9399 0.8131 1.5974 1.2484 1.1960 1.2607 1.2238 1.3362 1.3661 1.0098 2.0246 1.2972 1.6408 1.3849 1.4079 3.6478 1.4735 1.5490 1.5392 1.5853 1.7327 1.5555 3.0978 1.9258 3.9021 2.1404 6.9019 2.5282 4.9470 5.5360 5.5712 6.0408 6.1403 6.2315 6.2354 6.5632 6.6055 6.6771 6.7746 7.6590 8.3223 3.4874 0.6494 10.3849 6.9355 14.2801 1.0619 16.1193 5.3491 10.4626 41.6900 9.9414 5.8050 10.7672 1.1145 2.5926 1.9372 8.9958 8.4407 44.7320 2.2633 3.7331 2.3603 5.4245 20.9614 5.7737 11.9656 0.2626 18.5890 25.7819 76.0809 35.4396 13.6804 56.2437 4.1773 5.4597 39.3174 148.2684 22.1870 29.8269 22.9887 20.5255 80.3705 125.6914 1.5901 0.8671 9.4552 3.3716 41.2606 21.7569 13.4878 15.3920 2.1560 592.9762 799.5774 95.8243 32.6625 91.0670 69.8313 26.6507 133.1847 6.2733 5.1035 30.8104 22.9750 73.3840 84.4114 0.00 -0.04 0.19 -0.00 -0.02 0.11 -0.02 -0.01 0.13 0.00 -0.02 -0.01 -0.03 0.01 0.04 -0.02 -0.02 0.23 -0.00 0.00 -0.10 0.01 -0.03 -0.04 -0.02 0.02 -0.06 0.00 0.01 -0.19 -0.01 -0.00 0.06 -0.02 0.05 -0.10 -0.10 0.01 0.23 -0.02 0.00 0.04 -0.10 0.07 -0.14 -0.02 0.03 -0.32 -0.27 0.16 -0.17 -0.08 0.05 -0.10 0.20 -0.10 0.09 0.25 -0.13 0.15 0.23 -0.13 0.16 0.28 -0.09 -0.03 -0.01 -0.05 -0.21 -0.04 0.20 -0.13 -0.01 0.00 0.07 -0.01 -0.00 0.04 -0.02 -0.01 -0.14 0.00 -0.00 0.19 -0.02 -0.02 -0.15 -0.03 -0.01 -0.22 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AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.4/rA:24nHC3C3C3C3HC3HC3HB4N4HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;s12;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.4283,.3635,.4608;1.504,.2776,.3366;2.2818,1.4269,.2297;2.0911,-.988,.2925;3.6757,1.3773,.0677;1.799,2.3991,.2781;3.4686,-1.0925,.1386;1.4843,-1.8829,.3808;4.1971,.0844,.0287;3.9552,-2.064,.1059;4.653,2.6771,-.1144;5.6644,.0264,-.1289;5.7507,2.3977,.474;5.968,1.0171,.1262;4.0606,4.0186,.5868;3.1404,4.3637,.0917;3.8175,3.883,1.6492;4.7724,4.8517,.5226;4.9833,2.8912,-1.7075;5.6872,3.7191,-1.8639;5.4167,2.0125,-2.2123;4.0699,3.1388,-2.2659;6.1113,-.6572,.4806;5.9496,-.1539,-1.092; Gaussian 16 GINC-IRENE3547 ZOUBRITL H_Me-H2 ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) 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 0 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.4/rA:24nHC3C3C3C3HC3HC3HB4N4HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;s12;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.4283,.3635,.4608;1.504,.2776,.3366;2.2818,1.4269,.2297;2.0911,-.988,.2925;3.6757,1.3773,.0677;1.799,2.3991,.2781;3.4686,-1.0925,.1386;1.4843,-1.8829,.3808;4.1971,.0844,.0287;3.9552,-2.064,.1059;4.653,2.6771,-.1144;5.6643,.0264,-.1289;5.7507,2.3977,.474;5.968,1.0171,.1262;4.0606,4.0186,.5868;3.1404,4.3637,.0917;3.8176,3.883,1.6492;4.7724,4.8517,.5226;4.9833,2.8912,-1.7075;5.6872,3.7191,-1.8639;5.4167,2.0125,-2.2123;4.0699,3.1388,-2.2659;6.1113,-.6572,.4806;5.9496,-.1539,-1.092; NProcShared=64 Mem=60GB OldChk=H_Me-H2_DZ.chk Chk=H_Me-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=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 1/6=300,8=4,18=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=2,14=-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 1/6=300,8=4,18=20,19=15,26=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 H_Me-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "H_Me-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00222 0.00385 0.00707 0.01531 0.01665 0.01759 0.01926 0.02206 0.02583 0.02680 0.02756 0.03051 0.03443 0.03594 0.03883 0.04022 0.04100 0.04259 0.05009 0.05592 0.08430 0.09821 0.09846 0.10571 0.10731 0.11112 0.11306 0.11700 0.11752 0.12347 0.12535 0.12613 0.13545 0.14233 0.14445 0.15224 0.16462 0.17344 0.18089 0.19384 0.19727 0.21022 0.22040 0.23414 0.25081 0.28350 0.32392 0.32961 0.33372 0.33450 0.33916 0.33992 0.35406 0.36295 0.36417 0.36618 0.36956 0.38110 0.42907 0.44898 0.45457 0.46964 0.49106 0.51929 0.72387 -1.14722403e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.05039 2.62692 2.63374 2.65050 2.05098 2.62313 2.04766 2.63094 3.09000 2.61989 2.05202 2.79023 2.40544 3.06859 3.09959 2.00593 1.92321 1.92574 2.07809 2.07446 2.07310 2.07351 2.08117 2.07568 2.09056 2.08514 2.10747 2.13361 2.07873 2.07083 2.08063 2.10633 2.09622 1.99197 2.18371 2.10699 2.05621 2.10930 2.11768 2.19643 1.99727 2.08941 1.86508 1.97177 1.90632 1.87233 1.88087 1.96243 1.79986 1.97742 1.96382 1.93058 1.88675 1.90173 1.94925 1.97641 1.94291 1.86556 1.85419 1.86875 1.94536 2.00526 1.93006 1.85941 1.86698 1.84889 -3.14089 0.00609 0.00648 -3.12973 -3.13725 0.00013 -0.00141 3.13597 -0.00355 3.10374 3.13268 -0.04322 -0.00598 3.13563 3.13980 -0.00177 -0.00450 -3.13244 -3.11345 0.04180 2.52590 0.47085 -1.72716 -0.65211 -2.70716 1.37801 0.00936 3.13663 -3.13226 -0.00498 0.29316 2.38065 -1.73553 -2.83569 -0.74820 1.41880 -1.15208 0.95505 3.06170 3.08031 -1.09574 1.01090 1.01551 3.12265 -1.05390 -3.08019 -0.96304 1.12853 -1.06014 1.05700 -3.13461 0.99962 3.11676 -1.07485 -0.00002 -0.00005 -0.00006 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00007 -0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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-0.00005 -0.00001 -0.00017 -0.00004 -0.00001 -0.00017 0.00006 0.00002 0.00001 0.00020 0.00016 0.00015 0.00032 0.00028 0.00027 0.00031 0.00041 0.00035 0.00010 0.00020 0.00014 0.00005 0.00015 0.00009 -0.00004 -0.00008 -0.00011 -0.00006 -0.00005 -0.00009 -0.00004 -0.00010 -0.00005 -0.00012 -0.00005 0.00002 -0.00005 -0.00007 0.00001 0.00013 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 -0.00006 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00000 0.00006 -0.00002 -0.00004 -0.00006 0.00019 -0.00013 -0.00012 0.00010 0.00003 0.00002 -0.00010 0.00006 0.00028 -0.00013 -0.00004 -0.00008 0.00003 -0.00005 -0.00007 -0.00011 0.00001 0.00008 0.00009 0.00001 0.00002 0.00001 -0.00022 0.00008 0.00006 0.00006 0.00003 0.00002 0.00004 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00002 -0.00006 -0.00002 -0.00005 -0.00000 -0.00000 -0.00006 -0.00006 -0.00005 -0.00005 -0.00022 0.00001 0.00002 -0.00016 0.00003 0.00003 0.00007 0.00007 -0.00002 -0.00000 -0.00020 -0.00002 -0.00000 -0.00020 0.00013 0.00011 0.00006 0.00022 0.00020 0.00015 0.00030 0.00028 0.00023 0.00033 0.00046 0.00038 0.00015 0.00028 0.00020 0.00013 0.00027 0.00019 2.05034 2.62684 2.63362 2.65044 2.05093 2.62304 2.04762 2.63084 3.08995 2.61977 2.05197 2.79025 2.40538 3.06852 3.09960 2.00606 1.92321 1.92574 2.07805 2.07444 2.07308 2.07348 2.08111 2.07569 2.09055 2.08515 2.10747 2.13359 2.07868 2.07090 2.08061 2.10633 2.09623 1.99201 2.18368 2.10699 2.05627 2.10928 2.11764 2.19637 1.99746 2.08928 1.86495 1.97187 1.90635 1.87234 1.88076 1.96248 1.80014 1.97730 1.96379 1.93050 1.88678 1.90168 1.94918 1.97630 1.94292 1.86564 1.85428 1.86877 1.94538 2.00527 1.92984 1.85949 1.86704 1.84896 -3.14086 0.00611 0.00652 -3.12970 -3.13725 0.00012 -0.00143 3.13595 -0.00358 3.10376 3.13266 -0.04319 -0.00600 3.13558 3.13979 -0.00182 -0.00451 -3.13244 -3.11351 0.04174 2.52585 0.47081 -1.72738 -0.65210 -2.70715 1.37785 0.00939 3.13666 -3.13219 -0.00492 0.29313 2.38064 -1.73574 -2.83571 -0.74820 1.41861 -1.15195 0.95517 3.06176 3.08053 -1.09554 1.01105 1.01581 3.12293 -1.05367 -3.07986 -0.96258 1.12891 -1.06000 1.05728 -3.13441 0.99975 3.11703 -1.07466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.000817 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.736128e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 16 17 18 20 21 22 1.085 1.3901 1.3937 1.4026 1.0853 1.3881 1.0836 1.3922 1.6352 1.3864 1.0859 1.4765 1.2729 1.6238 1.6402 1.0615 1.0177 1.0191 1.0997 1.0978 1.097 1.0973 1.1013 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 9 14 14 23 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 14 23 24 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 119.7802 119.4697 120.7493 122.2471 119.1024 118.6498 119.2112 120.6837 120.1046 114.1315 125.1173 120.7219 117.8123 120.8538 121.3338 125.8463 114.4351 119.7141 106.861 112.9742 109.224 107.2763 107.7657 112.4388 103.1241 113.2981 112.5189 110.6141 108.1031 108.9609 111.6841 113.24 111.3205 106.8886 106.2371 107.0717 111.461 114.8927 110.5844 106.5362 106.9698 105.9338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 14 23 24 14 23 24 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -179.9597 0.3487 0.3711 -179.3205 -179.751 0.0073 -0.0808 179.6776 -0.2033 177.8309 179.4896 -2.4761 -0.3427 179.6586 179.8975 -0.1012 -0.2581 -179.4756 -178.3877 2.3948 144.7234 26.978 -98.959 -37.3634 -155.1089 78.9541 0.5361 179.7158 -179.4652 -0.2855 16.7966 136.4011 -99.4388 -162.4731 -42.8685 81.2915 -66.0095 54.7206 175.4222 176.4886 -62.7812 57.9204 58.1844 178.9145 -60.3838 -176.4817 -55.1784 64.6601 -60.7416 60.5617 -179.5998 57.274 178.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0.000000 1.086237 0.000000 2.149379 1.391906 0.000000 2.149374 1.395808 2.423180 0.000000 3.424591 2.449073 1.404100 2.855826 0.000000 2.460908 2.142767 1.086602 3.399692 2.147149 0.000000 3.386331 2.403346 2.786408 1.389972 2.479486 3.872788 0.000000 2.483482 2.160979 3.407832 1.084845 3.940656 4.294766 2.149591 0.000000 3.803760 2.717548 2.347543 2.377954 1.394634 3.342307 1.388493 3.369479 0.000000 4.296297 3.397792 3.873251 2.160467 3.452869 4.959703 1.087074 2.492771 2.163371 0.000000 4.850979 3.984682 2.702588 4.490187 1.636445 2.894226 3.959443 5.574907 2.636422 4.797313 0.000000 5.279945 4.193873 3.678514 3.738242 2.412148 4.553722 2.478887 4.623629 1.476832 2.710368 2.837184 0.000000 5.697954 4.748560 3.610467 4.988819 2.347809 3.956580 4.183553 6.044363 2.821936 4.823491 1.276481 2.448256 0.000000 5.588142 4.529733 3.710304 4.367809 2.321179 4.394706 3.270684 5.345821 2.003832 3.680301 2.131431 1.067091 1.440233 0.000000 5.154621 4.538154 3.163688 5.388114 2.719268 2.798770 5.164816 6.442660 3.975974 6.102555 1.625468 4.361443 2.344499 3.586025 0.000000 4.847004 4.408424 3.062838 5.457231 3.034057 2.386130 5.466245 6.468817 4.408257 6.479151 2.274781 5.023028 3.290123 4.381317 1.100402 0.000000 5.028549 4.480470 3.225797 5.342968 2.966436 2.855900 5.211443 6.348067 4.147188 6.145513 2.293961 4.630937 2.706365 3.893245 1.098271 1.764986 0.000000 6.246586 5.624989 4.244826 6.429974 3.671742 3.862164 6.097678 7.495794 4.827275 6.976340 2.269131 4.950163 2.642336 4.036255 1.097634 1.757053 1.766186 0.000000 5.642630 4.807846 3.632520 5.235742 2.674572 3.784794 4.644664 6.276638 3.392806 5.375912 1.641015 3.341141 2.364654 2.800825 2.717749 2.966736 3.689173 2.976846 0.000000 6.657351 5.846832 4.608029 6.303799 3.641592 4.631264 5.664230 7.354225 4.360418 6.350131 2.283826 4.080001 2.686218 3.367486 2.956570 3.275076 3.982993 2.795592 1.097825 0.000000 5.894845 4.981607 4.016708 5.131893 2.938203 4.409029 4.354656 6.112440 3.198000 4.912057 2.329391 2.888988 2.734206 2.600586 3.701123 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-0.00906 0.01146 0.00549 0.00253 0.00449 0.01035 0.27008 0.49137 0.09881 -0.00395 0.01014 0.00674 0.00681 0.27076 0.48735 0.09215 -0.00229 0.00565 0.00617 0.01163 0.27042 0.48862 0.08654 -0.00426 0.00835 0.00996 0.00535 1.10434 0.88491 0.20767 0.20407 0.22608 0.73227 0.48996 0.48126 0.53232 0.49752 0.35194 0.33344 0.38253 0.08383 0.02370 -0.00351 -0.03221 0.00434 0.00925 0.00736 0.00393 0.00984 0.27044 0.48611 0.08791 0.00811 0.00787 0.00919 0.00645 0.27152 0.50200 0.12929 -0.01312 0.00629 0.00929 0.00827 0.26987 0.48631 0.08094 -0.00996 0.01014 0.00537 0.00795 0.26541 0.38842 -0.02961 -0.00971 0.01047 0.01465 0.01280 0.26414 0.38812 -0.05646 -0.00691 0.00859 0.00799 0.02127 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.223950 -0.341446 0.275167 -0.389586 1.023944 0.198780 -0.364569 0.218505 -1.220298 0.215888 -0.270657 -0.101993 -0.106706 0.270717 -0.561020 0.120000 0.128581 0.135030 -0.534863 0.123916 0.086455 0.149375 0.347558 0.373271 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.355250 -0.345203 -0.339762 -0.332807 -0.308888 0.026811 0.040882 0.045524 0.051665 0.057638 1.076813 1.341606 1.152859 1.083029 1.167069 0.246264 0.979799 0.168646 0.327538 0.911702 3.909782956282D+02 2.9946 -8.2361 -0.0230 8.7636 -28.1777 -84.3357 -69.6432 -40.1257 -0.9418 0.4989 32.5412 -23.6168 -8.9244 -40.1257 -0.9418 0.4989 -432.5087 -329.8718 15.6218 -337.8373 -279.9341 -1.3325 -258.3246 -93.4723 3.8204 5.1357 -4163.5226 -2178.8995 -314.2081 -2081.6944 96.6035 -1443.9448 42.3922 156.0351 88.2428 -1799.7955 -1143.8059 -405.1147 54.0339 52.7459 -421.4663 0 -392.8401313 5.405E-9 1.938E-5 24.1935787,-17.5585315,-6.6350472,-29.8324411,-0.7001943,0.3708894 C01 [X(C8H14B1N1)] 1.1781618 -3.2403255 -0.0090373 0.000018245 -0.000011286 -0.000007074 0.000033669 -0.000018525 -0.000008853 0.000002243 -0.000010846 -0.000000227 0.000019629 0.000021513 -0.000008239 -0.000024261 -0.000056291 0.000004100 -0.000001463 -0.000026309 0.000001688 -0.000003939 0.000044014 -0.000007970 0.000015713 0.000006561 -0.000011064 -0.000030420 -0.000006052 -0.000001353 0.000001833 0.000018401 -0.000005835 -0.000043351 0.000020007 0.000012419 -0.000024970 -0.000046378 -0.000015085 -0.000020230 0.000005852 -0.000006513 0.000058603 0.000048891 0.000010019 -0.000010325 0.000013453 0.000005548 0.000002348 -0.000014377 0.000005703 0.000000797 -0.000009945 0.000000351 -0.000010010 -0.000005405 0.000011700 0.000036572 -0.000004933 -0.000015558 -0.000008018 0.000003384 0.000010202 -0.000007572 0.000020101 0.000012186 -0.000011699 0.000004699 0.000018204 0.000002292 0.000001126 -0.000002354 0.000004315 0.000002345 -0.000001993 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.4/rA:24nHC3C3C3C3HC3HC3HB4N4HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;s12;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.4343,.3675,.4643;1.5086,.281,.3388;2.2863,1.4285,.2349;2.0936,-.9831,.2905;3.6783,1.3768,.0708;1.8042,2.3994,.287;3.469,-1.0876,.1351;1.487,-1.8768,.3768;4.1988,.0863,.0272;3.9533,-2.0588,.0996;4.6532,2.6772,-.109;5.6653,.0242,-.1332;5.7464,2.4037,.4828;5.9775,1.0059,.1228;4.0536,4.0191,.5815;3.1345,4.3574,.0815;3.8089,3.8875,1.6436;4.7634,4.8529,.5155;4.9851,2.8874,-1.7015;5.6882,3.7148,-1.8592;5.4173,2.0084,-2.2048;4.0703,3.1336,-2.2574;6.1079,-.6623,.4739;5.9453,-.1561,-1.0963; Gaussian 16 GINC-IRENE3547 ZOUBRITL H_Me-H2 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 0 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.4/rA:24nHC3C3C3C3HC3HC3HB4N4HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;s12;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.4344,.3675,.4643;1.5086,.281,.3388;2.2863,1.4285,.2349;2.0936,-.9831,.2905;3.6783,1.3768,.0708;1.8041,2.3994,.287;3.469,-1.0876,.1351;1.487,-1.8768,.3768;4.1988,.0863,.0272;3.9533,-2.0588,.0996;4.6532,2.6772,-.109;5.6653,.0242,-.1332;5.7464,2.4037,.4828;5.9775,1.0059,.1228;4.0536,4.0191,.5815;3.1345,4.3574,.0815;3.8089,3.8875,1.6436;4.7634,4.8529,.5155;4.9851,2.8874,-1.7014;5.6882,3.7148,-1.8592;5.4173,2.0084,-2.2048;4.0703,3.1336,-2.2574;6.1079,-.6623,.4739;5.9453,-.1561,-1.0963; H_Me-H2 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 16 17 18 20 21 22 1.085 1.3901 1.3937 1.4026 1.0853 1.3881 1.0836 1.3922 1.6352 1.3864 1.0859 1.4765 1.2729 1.6238 1.6402 1.0615 1.0177 1.0191 1.0997 1.0978 1.097 1.0973 1.1013 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 9 14 14 23 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 14 23 24 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 119.7802 119.4697 120.7493 122.2471 119.1024 118.6498 119.2112 120.6837 120.1046 114.1315 125.1173 120.7219 117.8123 120.8538 121.3338 125.8463 114.4351 119.7141 106.861 112.9742 109.224 107.2763 107.7657 112.4388 103.1241 113.2981 112.5189 110.6141 108.1031 108.9609 111.6841 113.24 111.3205 106.8886 106.2371 107.0717 111.461 114.8927 110.5844 106.5362 106.9698 105.9338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 14 23 24 14 23 24 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 -179.9597 0.3487 0.3711 -179.3205 -179.751 0.0073 -0.0808 179.6776 -0.2033 177.8309 179.4896 -2.4761 -0.3427 179.6586 179.8975 -0.1012 -0.2581 -179.4756 -178.3877 2.3948 144.7234 26.978 -98.959 -37.3634 -155.1089 78.9541 0.5361 179.7158 -179.4652 -0.2855 16.7966 136.4011 -99.4388 -162.4731 -42.8685 81.2915 -66.0095 54.7206 175.4222 176.4886 -62.7812 57.9204 58.1844 178.9145 -60.3838 -176.4817 -55.1784 64.6601 -60.7416 60.5617 -179.5998 57.274 178.5774 -61.5842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00227 0.00373 0.00707 0.01502 0.01654 0.01728 0.01916 0.02171 0.02545 0.02702 0.02753 0.03057 0.03358 0.03541 0.03830 0.03944 0.04038 0.04179 0.04928 0.05575 0.08095 0.09702 0.09735 0.10246 0.10429 0.10962 0.11138 0.11528 0.11605 0.12213 0.12433 0.12513 0.13401 0.14263 0.14276 0.15004 0.16174 0.17274 0.17938 0.19371 0.19686 0.20695 0.21801 0.23249 0.24763 0.28259 0.31933 0.32415 0.32721 0.32815 0.33371 0.33482 0.35002 0.35797 0.35922 0.36078 0.36397 0.37489 0.41975 0.44526 0.45144 0.46158 0.48159 0.51484 0.69936 Angle between quadratic step and forces= 63.25 degrees. 1 2 0.00018641 0.00000003 0.00000003 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 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 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 2.05039 2.62692 2.63374 2.65050 2.05098 2.62313 2.04766 2.63094 3.09000 2.61989 2.05202 2.79023 2.40544 3.06859 3.09959 2.00593 1.92321 1.92574 2.07809 2.07446 2.07310 2.07351 2.08117 2.07568 2.09056 2.08514 2.10747 2.13361 2.07873 2.07083 2.08063 2.10633 2.09622 1.99197 2.18371 2.10699 2.05621 2.10930 2.11768 2.19643 1.99727 2.08941 1.86508 1.97177 1.90632 1.87233 1.88087 1.96243 1.79986 1.97742 1.96382 1.93058 1.88675 1.90173 1.94925 1.97641 1.94291 1.86556 1.85419 1.86875 1.94536 2.00526 1.93006 1.85941 1.86698 1.84889 -3.14089 0.00609 0.00648 -3.12973 -3.13725 0.00013 -0.00141 3.13597 -0.00355 3.10374 3.13268 -0.04322 -0.00598 3.13563 3.13980 -0.00177 -0.00450 -3.13244 -3.11345 0.04180 2.52590 0.47085 -1.72716 -0.65211 -2.70716 1.37801 0.00936 3.13663 -3.13226 -0.00498 0.29316 2.38065 -1.73553 -2.83569 -0.74820 1.41880 -1.15208 0.95505 3.06170 3.08031 -1.09574 1.01090 1.01551 3.12265 -1.05390 -3.08019 -0.96304 1.12853 -1.06014 1.05700 -3.13461 0.99962 3.11676 -1.07485 -0.00002 -0.00005 -0.00006 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00007 -0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 -0.00011 -0.00006 -0.00005 -0.00009 -0.00004 -0.00009 -0.00005 -0.00011 -0.00005 0.00003 -0.00006 -0.00007 0.00002 0.00011 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 -0.00006 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00005 0.00006 -0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00000 0.00006 -0.00002 -0.00004 -0.00006 0.00020 -0.00014 -0.00013 0.00009 0.00004 0.00002 -0.00010 0.00005 0.00030 -0.00013 -0.00004 -0.00009 0.00002 -0.00005 -0.00007 -0.00011 0.00002 0.00008 0.00009 0.00001 0.00002 0.00001 -0.00023 0.00008 0.00006 0.00006 0.00003 0.00002 0.00005 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 0.00003 -0.00003 0.00004 -0.00002 -0.00006 -0.00002 -0.00005 -0.00001 -0.00001 -0.00007 -0.00007 -0.00008 -0.00008 -0.00024 -0.00001 -0.00001 -0.00017 0.00003 0.00004 0.00007 0.00007 -0.00001 0.00002 -0.00019 -0.00001 0.00001 -0.00019 0.00014 0.00012 0.00006 0.00022 0.00020 0.00015 0.00030 0.00028 0.00023 0.00033 0.00047 0.00039 0.00015 0.00029 0.00020 0.00014 0.00028 0.00020 -0.00004 -0.00008 -0.00011 -0.00006 -0.00005 -0.00009 -0.00004 -0.00009 -0.00005 -0.00011 -0.00005 0.00003 -0.00006 -0.00007 0.00002 0.00011 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 -0.00006 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00005 0.00006 -0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00000 0.00006 -0.00002 -0.00004 -0.00006 0.00020 -0.00014 -0.00013 0.00009 0.00004 0.00002 -0.00010 0.00005 0.00030 -0.00013 -0.00004 -0.00009 0.00002 -0.00005 -0.00007 -0.00011 0.00002 0.00008 0.00009 0.00001 0.00002 0.00001 -0.00023 0.00008 0.00006 0.00006 0.00003 0.00002 0.00005 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 0.00003 -0.00003 0.00004 -0.00002 -0.00006 -0.00002 -0.00005 -0.00001 -0.00001 -0.00007 -0.00007 -0.00008 -0.00008 -0.00024 -0.00001 -0.00001 -0.00017 0.00003 0.00004 0.00007 0.00007 -0.00001 0.00002 -0.00019 -0.00001 0.00001 -0.00019 0.00014 0.00012 0.00006 0.00022 0.00020 0.00015 0.00030 0.00028 0.00023 0.00033 0.00047 0.00039 0.00015 0.00029 0.00020 0.00014 0.00028 0.00020 2.05034 2.62684 2.63363 2.65044 2.05093 2.62304 2.04762 2.63085 3.08995 2.61977 2.05198 2.79026 2.40537 3.06853 3.09960 2.00604 1.92321 1.92574 2.07806 2.07444 2.07308 2.07348 2.08111 2.07569 2.09055 2.08515 2.10747 2.13360 2.07868 2.07089 2.08061 2.10633 2.09623 1.99201 2.18368 2.10699 2.05627 2.10928 2.11764 2.19637 1.99747 2.08927 1.86495 1.97186 1.90635 1.87235 1.88077 1.96248 1.80016 1.97730 1.96379 1.93049 1.88677 1.90167 1.94918 1.97630 1.94292 1.86564 1.85427 1.86876 1.94538 2.00527 1.92984 1.85949 1.86704 1.84895 -3.14086 0.00611 0.00652 -3.12969 -3.13725 0.00012 -0.00143 3.13594 -0.00358 3.10377 3.13266 -0.04318 -0.00600 3.13558 3.13979 -0.00182 -0.00451 -3.13245 -3.11352 0.04173 2.52582 0.47078 -1.72740 -0.65212 -2.70717 1.37784 0.00939 3.13667 -3.13219 -0.00491 0.29315 2.38066 -1.73572 -2.83570 -0.74818 1.41862 -1.15195 0.95517 3.06176 3.08053 -1.09554 1.01105 1.01581 3.12293 -1.05367 -3.07985 -0.96257 1.12892 -1.05999 1.05729 -3.13440 0.99976 3.11705 -1.07465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.000870 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.801333e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 16 17 18 20 21 22 1.085 1.3901 1.3937 1.4026 1.0853 1.3881 1.0836 1.3922 1.6352 1.3864 1.0859 1.4765 1.2729 1.6238 1.6402 1.0615 1.0177 1.0191 1.0997 1.0978 1.097 1.0973 1.1013 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 9 14 14 23 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 14 23 24 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 119.7802 119.4697 120.7493 122.2471 119.1024 118.6498 119.2112 120.6837 120.1046 114.1315 125.1173 120.7219 117.8123 120.8538 121.3338 125.8463 114.4351 119.7141 106.861 112.9742 109.224 107.2763 107.7657 112.4388 103.1241 113.2981 112.5189 110.6141 108.1031 108.9609 111.6841 113.24 111.3205 106.8886 106.2371 107.0717 111.461 114.8927 110.5844 106.5362 106.9698 105.9338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 14 23 24 14 23 24 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -179.9597 0.3487 0.3711 -179.3205 -179.751 0.0073 -0.0808 179.6776 -0.2033 177.8309 179.4896 -2.4761 -0.3427 179.6586 179.8975 -0.1012 -0.2581 -179.4756 -178.3877 2.3948 144.7234 26.978 -98.959 -37.3634 -155.1089 78.9541 0.5361 179.7158 -179.4652 -0.2855 16.7966 136.4011 -99.4388 -162.4731 -42.8685 81.2915 -66.0095 54.7206 175.4222 176.4886 -62.7812 57.9204 58.1844 178.9145 -60.3838 -176.4817 -55.1784 64.6601 -60.7416 60.5617 -179.5998 57.274 178.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.085017 0.000000 2.146604 1.390105 0.000000 2.146531 1.393713 2.419908 0.000000 3.420036 2.445463 1.402586 2.851099 0.000000 2.456896 2.139612 1.085332 3.394904 2.145906 0.000000 3.381551 2.399491 2.781936 1.388100 2.474075 3.867030 0.000000 2.480482 2.158212 3.403517 1.083577 3.934664 4.288924 2.147052 0.000000 3.800149 2.715157 2.345685 2.375855 1.392234 3.339534 1.386386 3.365977 0.000000 4.289891 3.392387 3.867607 2.156853 3.446749 4.952771 1.085883 2.488502 2.160312 0.000000 4.843711 3.978791 2.698075 4.484302 1.635158 2.889767 3.954157 5.567756 2.634023 4.792032 0.000000 5.276105 4.191241 3.677604 3.735099 2.412291 4.552621 2.476188 4.618665 1.476525 2.706316 2.839618 0.000000 5.688980 4.741939 3.603473 4.985044 2.345515 3.947139 4.182886 6.039620 2.823718 4.824575 1.272902 2.459285 0.000000 5.590198 4.532439 3.716960 4.366785 2.329469 4.402881 3.267292 5.342213 2.004655 3.672960 2.144935 1.061490 1.461783 0.000000 5.142618 4.528748 3.155124 5.380359 2.717225 2.787490 5.159351 6.433588 3.974350 6.097818 1.623830 4.366607 2.341966 3.604274 0.000000 4.832835 4.396269 3.053141 5.445032 3.029833 2.376071 5.455509 6.455003 4.402098 6.468310 2.272819 5.022712 3.286382 4.395085 1.099679 0.000000 5.016813 4.472229 3.217045 5.338117 2.965458 2.841432 5.209785 6.342152 4.148935 6.145153 2.290993 4.639755 2.702328 3.913871 1.097759 1.765155 0.000000 6.233956 5.614976 4.235772 6.421664 3.668589 3.850875 6.091749 7.486224 4.824744 6.971471 2.266208 4.954826 2.639286 4.053055 1.097039 1.757109 1.765120 0.000000 5.634599 4.800166 3.627817 5.225803 2.670258 3.782866 4.633700 6.265227 3.384165 5.364067 1.640230 3.334633 2.363206 2.802237 2.713013 2.960518 3.684090 2.971099 0.000000 6.648737 5.838795 4.602776 6.293874 3.637425 4.628421 5.653717 7.342764 4.352363 6.338897 2.282817 4.074309 2.684673 3.368954 2.953269 3.271235 3.978800 2.791026 1.097252 0.000000 5.886111 4.973117 4.011452 5.120812 2.932832 4.406473 4.342307 6.099752 3.187647 4.898549 2.328936 2.879222 2.736433 2.595441 3.696824 3.994594 4.574695 3.989886 1.101310 1.762024 0.000000 5.317760 4.630332 3.507358 5.229403 2.942872 3.485417 4.889148 6.222298 3.810799 5.703575 2.272379 4.089576 3.294081 3.718820 2.973832 2.800667 3.981678 3.335455 1.098403 1.764649 1.756005 0.000000 5.766250 4.696953 4.362661 4.031256 3.197379 5.284985 2.694317 4.778844 2.098700 2.594767 3.688933 1.017717 3.087228 1.709735 5.113386 5.847428 5.230023 5.676824 4.311947 4.977769 3.845085 5.101044 0.000000 5.751501 4.683423 4.203679 4.176424 2.975073 5.058951 2.918165 5.000726 2.090726 3.003094 3.266818 1.019057 3.014264 1.684481 4.881149 5.446062 5.331125 5.393020 3.248214 3.953714 2.488455 3.960561 1.657765 0.000000 1.9843537 1.0335679 0.7718753 1 -392.840131260 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=2662658496. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.38D-14 1.33D-09 XBig12= 6.79D+01 2.98D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.38D-14 1.33D-09 XBig12= 6.06D+00 2.98D-01. 72 vectors produced by pass 2 Test12= 1.38D-14 1.33D-09 XBig12= 1.19D-01 3.66D-02. 72 vectors produced by pass 3 Test12= 1.38D-14 1.33D-09 XBig12= 9.90D-04 3.92D-03. 72 vectors produced by pass 4 Test12= 1.38D-14 1.33D-09 XBig12= 6.86D-06 3.31D-04. 72 vectors produced by pass 5 Test12= 1.38D-14 1.33D-09 XBig12= 4.62D-08 2.50D-05. 69 vectors produced by pass 6 Test12= 1.38D-14 1.33D-09 XBig12= 2.98D-10 1.49D-06. 23 vectors produced by pass 7 Test12= 1.38D-14 1.33D-09 XBig12= 1.66D-12 1.14D-07. 3 vectors produced by pass 8 Test12= 1.38D-14 1.33D-09 XBig12= 8.35D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 527 with 75 vectors. Isotropic polarizability for W= 0.000000 138.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.355250 -0.345203 -0.339762 -0.332807 -0.308888 0.026811 0.040882 0.045524 0.051665 0.057638 1.076813 1.341606 1.152859 1.083029 1.167069 0.246264 0.979799 0.168646 0.327539 0.911702 3.909782957005D+02 PT31855.300S 2021-03-24T23:11:03.000 -10.28182 -10.26892 -10.21859 -10.20899 -6.76108 -1.11380 -0.96024 -0.85410 -0.84838 -0.76453 -0.73375 -0.72290 -0.70718 -0.68000 -0.65448 -0.62640 -0.57586 -0.53709 -0.52557 -0.51642 -0.48192 -0.46858 -0.45849 -0.44806 -0.43671 -0.42642 -0.42088 -0.35525 -0.34520 -0.33976 -0.33281 -0.30889 0.02681 0.04088 0.04552 0.05166 0.05764 0.06334 0.06642 0.07028 0.08140 0.08301 0.09134 0.09579 0.10391 0.11105 0.11696 0.12108 0.12775 0.12883 0.13429 0.14357 0.15139 0.15263 0.16215 0.16731 0.16912 0.17602 0.18310 0.18629 0.18845 0.19212 0.19603 0.20062 0.20187 0.20483 0.21245 0.21494 0.21837 0.22240 0.22700 0.23328 0.23844 0.24130 0.24594 0.25124 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-0.00055 -0.00949 0.02022 -0.01641 0.04411 0.00218 0.03182 -0.03260 0.11193 0.00628 -0.00385 -0.02283 0.01082 0.00026 -0.01209 -0.00106 0.00752 -0.26265 0.26466 0.24804 0.04660 0.03042 0.00972 -0.00579 -0.00463 -0.01277 0.00017 -1.37954 0.87591 0.90680 0.03872 -0.91081 -0.00014 0.00200 0.00176 -0.00253 -0.00048 -0.00618 0.00309 0.00384 -0.00361 -0.00777 0.00233 -0.00015 0.00351 -0.00391 0.00067 0.01022 -0.00275 -0.00150 0.00259 -0.00177 0.00074 0.00042 -0.00014 -0.00210 -0.00064 -0.01155 0.00258 0.00263 0.00023 -0.00183 -0.01652 0.00839 -0.02970 0.01073 -0.01392 -0.01464 -0.03472 0.00651 0.00394 0.01536 -0.04131 0.01539 -0.06709 0.02643 -0.02930 -0.04293 -0.12703 -0.01374 0.02963 0.05123 -0.01686 0.01420 -0.02042 0.02327 0.00483 -0.30418 -0.31355 0.39146 -0.01238 -0.02665 -0.00057 0.00055 0.00235 0.00392 0.00778 -1.12085 -0.99449 0.80721 -0.06326 -0.35659 0.00088 0.00229 -0.00127 -0.00239 -0.00145 -0.00275 -0.00644 0.00437 0.00137 0.00298 0.00048 0.00124 -0.00206 -0.00376 -0.00138 0.00186 0.00300 0.00034 0.00337 0.00175 -0.00206 0.00121 -0.00383 0.00205 -0.00144 0.01405 0.00250 -0.00468 -0.00081 0.00420 1 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27249 0.49463 0.02833 -0.04370 0.01428 0.00426 0.00576 1.10443 0.88469 0.23156 0.23959 0.16538 0.75716 0.52287 0.53500 0.42523 0.45035 0.24690 0.15062 0.36337 0.16493 0.10727 -0.08980 0.02296 0.00372 0.00385 0.01157 0.02318 0.01662 1.10444 0.88471 0.23567 0.23302 0.16679 0.75632 0.52892 0.52650 0.42756 0.46501 0.19229 0.23984 0.36434 -0.29513 -0.21370 0.02807 0.02112 0.00386 0.00801 0.00530 0.01844 0.02346 1.10439 0.88475 0.23281 0.23465 0.17220 0.75301 0.52488 0.52766 0.44060 0.45057 0.18693 0.23087 0.36985 0.18222 0.01190 0.00755 0.01655 0.00391 0.00883 0.00616 0.01806 0.02124 1.10459 0.88461 0.23676 0.24048 0.14505 0.76616 0.53595 0.54900 0.37910 0.46156 0.22310 0.18070 0.31508 -0.71675 -0.43816 0.12808 -0.07819 0.00396 0.00926 0.00994 0.02013 0.01565 0.27306 0.48625 0.04947 -0.03214 0.00586 0.01313 0.00559 1.10437 0.88470 0.23855 0.22937 0.17416 0.75236 0.53301 0.51604 0.44420 0.44436 0.19847 0.20005 0.37112 0.05612 -0.01016 0.14108 0.02903 0.00423 0.01073 0.00618 0.01496 0.02164 0.27224 0.49319 0.02595 -0.03464 0.00749 0.01112 0.00614 1.10447 0.88472 0.17351 0.25624 0.19925 0.75356 0.43741 0.55567 0.49784 0.42600 0.07687 0.20038 0.40201 0.32495 0.22638 0.57868 0.03477 0.00579 0.00787 0.01315 0.03769 0.02308 0.27104 0.49402 0.03876 -0.04480 0.00612 0.01282 0.00614 1.13192 0.85524 0.15023 0.16838 0.16791 0.58398 0.34936 0.38378 0.38912 0.22065 0.17345 0.13627 0.13457 0.17090 0.02819 0.07538 0.03506 0.02854 0.02082 0.02090 0.01859 0.02743 1.09527 0.89602 0.26223 0.27892 0.26353 0.85689 0.61684 0.63942 0.61276 0.63373 0.37740 0.42176 0.40542 -0.20758 -0.04096 -0.05107 0.01666 0.00511 0.00629 0.00341 0.00467 0.00528 0.25897 0.57544 0.30400 -0.04301 0.00486 0.00288 0.00356 0.23669 0.38287 0.06728 -0.00845 0.00789 0.03582 0.00718 1.10431 0.88494 0.20867 0.22198 0.21012 0.72899 0.49309 0.52377 0.49597 0.51354 0.35691 0.38486 0.34372 0.06846 0.00626 -0.00985 -0.00906 0.01146 0.00549 0.00253 0.00449 0.01035 0.27008 0.49137 0.09881 -0.00395 0.01014 0.00674 0.00681 0.27076 0.48735 0.09215 -0.00229 0.00565 0.00617 0.01163 0.27042 0.48862 0.08654 -0.00426 0.00835 0.00996 0.00535 1.10434 0.88491 0.20767 0.20407 0.22608 0.73227 0.48996 0.48126 0.53232 0.49752 0.35194 0.33344 0.38253 0.08383 0.02370 -0.00351 -0.03221 0.00434 0.00925 0.00736 0.00393 0.00984 0.27044 0.48611 0.08791 0.00811 0.00787 0.00919 0.00645 0.27152 0.50200 0.12929 -0.01312 0.00629 0.00929 0.00827 0.26987 0.48631 0.08094 -0.00996 0.01014 0.00537 0.00795 0.26541 0.38842 -0.02961 -0.00971 0.01047 0.01465 0.01280 0.26414 0.38812 -0.05646 -0.00691 0.00859 0.00799 0.02127 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.223950 -0.341446 0.275167 -0.389586 1.023944 0.198780 -0.364569 0.218505 -1.220298 0.215888 -0.270658 -0.101993 -0.106706 0.270717 -0.561020 0.120000 0.128581 0.135030 -0.534863 0.123916 0.086455 0.149375 0.347558 0.373271 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 15 19 C C C C C C B N C C -0.117496 0.473947 -0.171081 1.023944 -0.148681 -1.220298 -0.377364 0.889553 -0.177408 -0.175116 0.00000 150.045 7.374 163.681 -9.433 -3.559 101.953 143.967 -0.145 148.718 -5.501 -1.644 99.703 -12.2980 -4.0973 -0.0003 -0.0003 0.0005 24.9883 81.5541 103.2375 176.6419 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 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 81.3274 103.2027 176.6253 211.4784 219.4178 223.9536 251.4962 311.5350 322.8063 381.5334 442.7140 449.5112 497.4517 546.3223 568.1537 686.9567 737.8918 758.9900 763.6763 779.8998 818.4576 824.9682 887.8344 911.7648 960.2580 978.4365 1022.8309 1029.0426 1060.5349 1070.2228 1088.8513 1115.0446 1126.8857 1169.9934 1189.2298 1198.3643 1260.2270 1302.8285 1315.3399 1321.8564 1343.2699 1463.9187 1476.6557 1477.2513 1480.1389 1484.5642 1491.0847 1514.1335 1616.7771 1643.0776 1655.7300 1682.8290 1995.3357 2842.2337 2980.0077 2994.7648 3038.5256 3053.8673 3068.8187 3070.9161 3178.7680 3183.2746 3196.0264 3213.3898 3503.7613 3574.2771 2.7869 3.1496 1.7675 1.5252 2.0105 1.0684 2.5408 3.0534 1.1706 2.3885 2.8496 2.7748 3.3669 3.3716 4.4304 4.1694 2.1927 1.4426 1.2690 1.9947 1.8040 2.7295 1.3233 1.5064 1.6384 1.5477 1.3357 2.4698 1.8966 1.7404 1.8440 1.6043 1.8024 1.7147 1.1982 2.3981 1.3628 1.6921 1.3118 1.3749 2.6965 1.0552 1.1018 1.2784 1.1250 1.0642 1.7025 2.2296 1.4183 2.6089 1.2286 3.0439 1.0700 1.0769 1.0427 1.0381 1.0910 1.0970 1.0999 1.0991 1.0865 1.0902 1.0936 1.0978 1.0528 1.0936 0.0109 0.0198 0.0325 0.0402 0.0570 0.0316 0.0947 0.1746 0.0719 0.2049 0.3291 0.3303 0.4909 0.5929 0.8426 1.1593 0.7034 0.4896 0.4360 0.7148 0.7120 1.0945 0.6146 0.7378 0.8901 0.8730 0.8233 1.5409 1.2569 1.1745 1.2881 1.1752 1.3485 1.3829 0.9984 2.0291 1.2752 1.6922 1.3372 1.4154 2.8667 1.3323 1.4156 1.6437 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