Gaussian 09 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP #WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymmPop=(Regular,Orbitals=20,NBO,SaveNBOs) 88.8632 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s7;s1;s1;s1;s8;s8;/rC:1.5789,.0288,-.0423;-.313,-1.4388,.7576;.3046,-2.0297,1.4117;-1.6708,-1.501,.4918;.1984,-.4333,.0074;-.7079,.1588,-.7193;-1.8078,-.4958,-.412;-2.8894,-2.4104,1.0024;-3.039,-2.213,2.198;-2.6736,-.2248,-.8577;2.2295,-.8181,-.2538;1.6555,.7677,-.8357;1.8434,.4766,.9148;-2.614,-3.5821,.8016;-3.8885,-2.0781,.378; g09 Output=MeQHBH2-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBH2-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 MeQHBH2-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.8632 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1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.17573 0.22835 0.23549 0.74147 0.44582 0.54406 0.55745 0.49746 0.12747 0.31685 0.34773 0.13464 -0.00024 -0.00373 0.01017 0.01155 0.00698 0.01004 0.01330 0.01470 1.10436 0.88467 0.23742 0.20034 0.20491 0.75468 0.52906 0.47712 0.48938 0.49921 0.19363 0.20913 0.26939 0.14136 0.00296 0.02017 0.03287 0.00954 0.01713 0.01190 0.01490 0.01747 0.26802 0.48029 0.01074 -0.05505 0.00721 0.00879 0.01005 1.10477 0.88445 0.24773 0.18910 0.17093 0.78791 0.56038 0.45677 0.42564 0.50621 0.14728 0.17865 0.20253 0.22987 -0.20050 0.00468 -0.01086 0.01605 0.01268 0.01649 0.02568 0.01184 1.09539 0.89599 0.25670 0.26614 0.26524 0.87345 0.59553 0.61003 0.60888 0.59283 0.28903 0.37485 0.39313 -0.24519 -0.04432 -0.06925 -0.06399 0.01220 0.01193 0.00618 0.01264 0.01342 1.09588 0.89547 0.20682 0.27161 0.25975 0.93040 0.50178 0.61325 0.59112 0.81358 0.12038 0.33363 0.34003 -0.03733 0.05243 0.04046 0.02933 0.00907 0.01549 0.00813 0.00787 0.01872 1.09535 0.89589 0.25179 0.26776 0.27581 0.86888 0.58813 0.61418 0.62932 0.61012 0.28879 0.36900 0.42783 -0.26984 0.19670 0.01483 0.00567 0.00734 0.01101 0.00486 0.01126 0.01189 1.13166 0.85534 0.16079 0.17151 0.17639 0.58631 0.36096 0.38339 0.39254 0.36072 0.14826 0.20127 0.23404 0.01838 0.00752 0.00817 0.01612 0.01385 0.01152 0.00645 0.01052 0.01702 0.25666 0.54413 0.26747 0.01377 0.00250 0.00271 0.00753 0.26432 0.38046 -0.09910 -0.02271 0.01845 0.00809 0.01108 0.27001 0.47268 0.03092 -0.00508 0.00692 0.00965 0.00554 0.26937 0.46810 0.02389 0.00618 0.00305 0.00920 0.00992 0.26999 0.47192 0.01928 -0.00874 0.00377 0.00661 0.01168 0.25706 0.54446 0.27289 0.01666 0.00239 0.00742 0.00295 0.25808 0.55169 0.30333 0.01769 0.00627 0.00270 0.00370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H H H -0.404568 -0.321611 0.269941 0.031713 0.249184 -0.117872 -0.176576 -0.272723 -0.094770 0.439418 0.209347 0.210304 0.225499 -0.103832 -0.143454 0.00000 alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.434625 -0.398887 -0.397583 -0.351912 -0.328103 0.011770 0.033419 0.053642 0.059039 0.064457 1.658062 1.242818 1.138294 0.733152 1.012453 1.947903 0.150285 0.182731 0.142871 0.502057 3.069032212809D+02 8.1108 5.0636 -2.4758 9.8769 -58.6083 -61.6706 -47.8004 -21.3452 12.3928 6.2007 -2.5819 -5.6442 8.2261 -21.3452 12.3928 6.2007 201.8569 188.4455 -40.2456 103.9149 112.2202 -49.2694 56.6911 53.7577 -25.8560 -23.7892 -1188.4279 -779.1222 -213.4293 -504.1141 203.1072 -451.3516 155.8351 120.0574 129.2595 -434.8030 -224.9066 -155.4531 104.6783 86.5229 -127.7271 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBH2-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-308.1600236 RMSD=4.687e-09 Dipole=3.1910235,1.9921773,-0.9740351 Quadrupole=-1.9195542,-4.1963269,6.1158811,-15.8696209,9.213762,4.6100777 PG=C01 [X(C3H8B1N3)] 0 1.578927 0.028822 -0.042252 0 -0.313019 -1.438824 0.757637 0 0.304623 -2.029732 1.41174 0 -1.67085 -1.501054 0.491764 0 0.198413 -0.433328 0.007403 0 -0.707932 0.158773 -0.719336 0 -1.807794 -0.495808 -0.41198 0 -2.889355 -2.410406 1.002383 0 -3.039026 -2.212987 2.198025 0 -2.673583 -0.224854 -0.857719 0 2.229491 -0.81812 -0.253773 0 1.655502 0.767724 -0.835684 0 1.843362 0.476578 0.914774 0 -2.613988 -3.582069 0.801592 0 -3.888467 -2.07808 0.377958 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBH2-H2 NBO ESP AM64L-G09RevD.01 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 88.8632 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s7;s1;s1;s1;s8;s8;/rC:1.5789,.0288,-.0423;-.313,-1.4388,.7576;.3046,-2.0297,1.4117;-1.6708,-1.501,.4918;.1984,-.4333,.0074;-.7079,.1588,-.7193;-1.8078,-.4958,-.412;-2.8894,-2.4104,1.0024;-3.039,-2.213,2.198;-2.6736,-.2248,-.8577;2.2295,-.8181,-.2538;1.6555,.7677,-.8357;1.8434,.4766,.9148;-2.614,-3.5821,.8016;-3.8885,-2.0781,.378; NProcShared=4 Mem=14GB Chk=MeQHBH2-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=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=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 MeQHBH2-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 11 12 13 3 4 5 7 8 6 7 10 9 14 15 1.4567 1.0887 1.0869 1.0892 1.0763 1.385 1.3548 1.3587 1.6039 1.3039 1.3163 1.0108 1.221 1.2202 1.2242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 10 9 14 15 14 15 15 109.034 107.8988 109.3032 110.1774 110.2087 110.1722 130.8867 121.8275 107.2856 101.1429 135.1679 123.6883 127.7425 119.7153 112.5361 102.9937 116.0416 125.3091 118.6485 108.2522 108.6977 107.6828 110.1232 110.8266 111.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 10 6 10 9 14 15 9 14 15 7 7 4 10 53.5784 -127.4004 173.2386 -7.7401 -66.9538 112.0674 -179.8084 0.5411 0.0332 -179.6173 -1.0823 179.8381 179.0587 -0.021 -0.0384 179.6429 179.6655 -0.6532 63.6507 -55.9574 -176.476 -115.9372 124.4547 3.9361 -179.1643 -0.0023 0.0267 -179.6769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 100 100 Berny optimization. local minimum Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00592 0.01383 0.01674 0.02165 0.02300 0.02464 0.03464 0.06996 0.07506 0.07741 0.08145 0.14497 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16836 0.21176 0.23092 0.23257 0.23362 0.23530 0.24556 0.25279 0.27316 0.34909 0.35104 0.35287 0.36457 0.37476 0.45646 0.45919 0.47332 0.53423 0.60535 0.63539 -4.65452729e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.75266 2.05739 2.05399 2.05823 2.03395 2.61716 2.56046 2.56744 3.03130 2.46419 2.48737 1.91025 2.30785 2.30592 2.31378 1.90395 1.88268 1.90694 1.92321 1.92451 1.92191 2.28439 2.12630 1.87249 1.76528 2.36019 2.15770 2.22941 2.08960 1.96403 1.79750 2.02547 2.18695 2.07076 1.89045 1.89844 1.87852 1.92194 1.93331 1.93968 0.93944 -2.22197 3.02845 -0.13296 -1.16558 1.95619 -3.13763 0.01064 0.00030 -3.13461 -0.02186 3.13836 3.12299 0.00003 -0.00056 3.13656 3.13538 -0.01069 1.10974 -0.97911 -3.08233 -2.02398 2.17036 0.06714 -3.12497 -0.00035 0.00058 -3.13685 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00006 -0.00005 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00007 0.00011 -0.00002 -0.00003 0.00005 -0.00008 0.00007 -0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00032 -0.00015 -0.00031 -0.00013 -0.00034 -0.00016 0.00012 -0.00020 0.00045 0.00013 0.00011 -0.00005 -0.00018 -0.00035 -0.00046 -0.00022 -0.00019 0.00005 0.00030 0.00034 0.00035 -0.00007 -0.00003 -0.00003 -0.00008 0.00007 0.00026 0.00004 0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00008 0.00000 -0.00004 -0.00001 -0.00007 -0.00006 0.00006 -0.00016 0.00012 0.00010 -0.00003 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00004 0.00031 -0.00035 0.00002 0.00001 -0.00003 0.00007 -0.00006 -0.00003 0.00009 0.00001 0.00008 -0.00011 0.00007 -0.00005 0.00000 0.00106 0.00110 0.00100 0.00105 0.00112 0.00116 0.00044 0.00019 0.00015 -0.00010 -0.00025 -0.00029 0.00001 -0.00003 -0.00023 -0.00014 -0.00002 0.00007 -0.00064 -0.00078 -0.00076 -0.00093 -0.00107 -0.00105 -0.00014 -0.00011 0.00022 0.00013 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00005 -0.00001 -0.00004 -0.00001 -0.00005 -0.00004 0.00004 -0.00011 0.00007 0.00006 -0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00024 -0.00024 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00001 0.00005 -0.00008 0.00005 -0.00003 -0.00001 0.00074 0.00096 0.00070 0.00091 0.00079 0.00100 0.00055 -0.00001 0.00060 0.00004 -0.00013 -0.00034 -0.00017 -0.00038 -0.00069 -0.00036 -0.00021 0.00012 -0.00034 -0.00044 -0.00041 -0.00100 -0.00110 -0.00107 -0.00023 -0.00004 0.00048 0.00017 2.75267 2.05736 2.05401 2.05823 2.03396 2.61713 2.56046 2.56747 3.03125 2.46418 2.48733 1.91024 2.30780 2.30588 2.31382 1.90384 1.88276 1.90700 1.92319 1.92450 1.92192 2.28442 2.12628 1.87247 1.76529 2.36043 2.15745 2.22941 2.08958 1.96405 1.79749 2.02548 2.18691 2.07079 1.89047 1.89848 1.87844 1.92199 1.93328 1.93967 0.94018 -2.22101 3.02915 -0.13204 -1.16480 1.95720 -3.13708 0.01064 0.00089 -3.13458 -0.02200 3.13802 3.12282 -0.00035 -0.00125 3.13620 3.13517 -0.01057 1.10940 -0.97955 -3.08274 -2.02498 2.16926 0.06607 -3.12520 -0.00039 0.00106 -3.13668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000016 0.001676 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.754127e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 11 12 13 3 4 5 7 8 6 7 10 9 14 15 1.4566 1.0887 1.0869 1.0892 1.0763 1.3849 1.3549 1.3586 1.6041 1.304 1.3163 1.0109 1.2213 1.2202 1.2244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 10 9 14 15 14 15 15 109.088 107.8699 109.2593 110.1918 110.2663 110.1174 130.8858 121.8281 107.2857 101.1433 135.2288 123.6268 127.7358 119.7254 112.5305 102.9894 116.051 125.3028 118.6456 108.315 108.7724 107.6312 110.1189 110.7704 111.1353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 10 6 10 9 14 15 9 14 15 7 7 4 53.8258 -127.3094 173.5174 -7.6179 -66.7831 112.0817 -179.7731 0.6099 0.0169 -179.6001 -1.2527 179.8146 178.9341 0.0014 -0.032 179.7115 179.6441 -0.6124 63.5833 -56.0988 -176.6045 -115.9654 124.3525 3.8468 -179.0478 -0.0198 0.0331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.8632 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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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 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0.62929 0.61005 0.28876 0.36906 0.42767 -0.27005 0.19706 0.01483 0.00570 0.00735 0.01101 0.00485 0.01125 0.01189 1.13166 0.85534 0.16065 0.17157 0.17635 0.58631 0.36082 0.38348 0.39254 0.36072 0.14808 0.20158 0.23412 0.01871 0.00760 0.00820 0.01616 0.01385 0.01152 0.00645 0.01054 0.01698 0.25662 0.54411 0.26752 0.01375 0.00250 0.00271 0.00753 0.26429 0.38045 -0.09904 -0.02270 0.01847 0.00809 0.01106 0.27000 0.47267 0.03077 -0.00501 0.00695 0.00962 0.00555 0.26937 0.46812 0.02388 0.00615 0.00305 0.00922 0.00989 0.27000 0.47190 0.01939 -0.00874 0.00376 0.00660 0.01170 0.25705 0.54449 0.27270 0.01660 0.00239 0.00742 0.00295 0.25805 0.55166 0.30353 0.01757 0.00626 0.00270 0.00369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H H H -0.404490 -0.320776 0.270005 0.031316 0.248587 -0.117570 -0.176583 -0.273235 -0.094745 0.439390 0.209448 0.210322 0.225388 -0.103595 -0.143462 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.434633 -0.398962 -0.397561 -0.351848 -0.328135 0.011727 0.033415 0.053653 0.059029 0.064449 1.658239 1.242868 1.138674 0.732954 1.011702 1.948072 0.150334 0.182728 0.142874 0.502143 3.069022230866D+02 8.1161 5.0626 -2.4761 9.8809 -58.6324 -61.6541 -47.8110 -21.3432 12.3987 6.2036 -2.5999 -5.6216 8.2215 -21.3432 12.3987 6.2036 201.9284 188.4820 -40.2144 103.8937 112.2460 -49.2864 56.6974 53.7849 -25.8475 -23.8039 -1188.8799 -779.0415 -213.6314 -504.2634 203.2018 -451.3804 155.8087 120.1407 129.2883 -434.8363 -225.0182 -155.4954 104.7431 86.5563 -127.7861 0 -308.1600244 4.198E-9 2.686E-5 -1.9329593,-4.1795057,6.1124651,-15.8681554,9.2181298,4.6122417 C01 [X(C3H8B1N3)] 3.1931005 1.9917776 -0.9741894 -0.000024154 0.000044639 -0.000009184 0.000003106 -0.000004885 -0.000052509 0.000012035 -0.000011795 -0.000014117 0.000009949 -0.000016609 0.000113386 -0.000049859 -0.000007641 0.000035135 0.000002463 0.000007312 0.000022018 0.000015213 0.000005921 -0.000062459 -0.000026596 0.000008522 0.000002595 0.000022327 -0.000010553 -0.000027898 0.000009388 -0.000015489 0.000006949 -0.000018883 0.000010252 -0.000003875 0.000004897 0.000007214 -0.000003639 0.000022271 -0.000023593 0.000009057 0.000010551 0.000011048 -0.000015899 0.000007293 -0.000004341 0.000000440 88.8632 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s7;s1;s1;s1;s8;s8;/rC:1.5792,.0292,-.0422;-.3121,-1.4394,.7575;.3057,-2.0301,1.4116;-1.6699,-1.502,.4919;.1992,-.4345,.0061;-.7076,.1571,-.7207;-1.8072,-.4975,-.4125;-2.8896,-2.41,1.0029;-3.04,-2.213,2.1987;-2.6733,-.2264,-.8576;2.2315,-.8159,-.2555;1.6545,.7704,-.8337;1.8418,.4761,.9157;-2.6176,-3.5824,.8016;-3.8882,-2.075,.3787; Gaussian 16 GINC-IRENE3412 ZOUBRITL MeQHBH2-H2 ES64L-G16RevC.01 2-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 88.8632 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s7;s1;s1;s1;s8;s8;/rC:1.5834,.0432,-.0564;-.2849,-1.4421,.7768;.3441,-2.0223,1.4296;-1.635,-1.5134,.5151;.2082,-.4358,.0117;-.7149,.1385,-.71;-1.8009,-.522,-.3913;-2.913,-2.4163,1.0134;-3.1257,-2.2578,2.202;-2.6821,-.2808,-.8286;2.2415,-.7991,-.2624;1.6429,.7715,-.8609;1.8493,.5075,.8921;-2.6946,-3.5457,.7506;-3.8121,-2.0187,.3607; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBH2-H2.log nprocshared=64 mem=30GB chk=MeQHBH2-H2.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 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 MeQHBH2-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 11 12 13 3 4 5 7 8 6 7 10 9 14 15 1.4578 1.0885 1.0868 1.0891 1.0764 1.377 1.3569 1.3535 1.6422 1.305 1.3104 1.0129 1.2178 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 10 9 14 15 14 15 15 108.9595 107.8466 109.2519 110.2018 110.3084 110.2203 131.3235 121.9619 106.7135 102.0929 137.2072 120.6974 127.7966 119.7928 112.4039 103.2905 115.499 124.7629 119.733 111.1303 108.3408 103.8786 111.9798 111.2789 109.896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 10 6 10 9 14 15 9 14 15 7 7 4 10 53.3054 -127.7158 172.9225 -8.0988 -67.272 111.7067 -179.7237 0.8719 -0.1205 -179.525 -1.1649 179.7937 179.1864 0.145 0.0684 179.2381 179.5979 -1.2325 63.2242 -60.2014 -177.0231 -116.0985 120.4759 3.6542 -179.2262 -0.099 0.0155 -179.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00900 0.01305 0.01688 0.02300 0.02351 0.02937 0.05542 0.06303 0.07073 0.07694 0.07876 0.09245 0.12623 0.15709 0.16008 0.16020 0.16035 0.16135 0.16178 0.16991 0.20186 0.23445 0.24931 0.26117 0.26975 0.31878 0.34918 0.34977 0.35175 0.35919 0.36587 0.38885 0.45541 0.47465 0.49461 0.55621 0.66498 0.67527 -3.59843346e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.75269 2.05736 2.05396 2.05825 2.03399 2.61730 2.56017 2.56754 3.03088 2.46404 2.48744 1.91011 2.30743 2.30588 2.31333 1.90300 1.88319 1.90770 1.92296 1.92350 1.92287 2.28440 2.12629 1.87249 1.76528 2.35912 2.15877 2.22953 2.08943 1.96412 1.79758 2.02531 2.18706 2.07081 1.88936 1.89713 1.87942 1.92201 1.93429 1.94005 0.93512 -2.22356 3.02358 -0.13509 -1.16856 1.95595 -3.13825 0.00944 0.00058 -3.13491 -0.01889 3.13877 3.12516 -0.00037 -0.00067 3.13536 3.13576 -0.01140 1.11092 -0.97664 -3.08009 -2.02349 2.17214 0.06870 -3.12701 -0.00004 0.00047 -3.13595 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00000 -0.00002 -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 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00010 0.00001 -0.00004 -0.00007 0.00003 0.00007 0.00012 0.00007 0.00012 0.00007 0.00012 0.00003 0.00016 0.00005 0.00018 0.00002 -0.00003 -0.00000 -0.00005 -0.00004 -0.00005 -0.00015 -0.00016 0.00096 0.00097 0.00087 0.00112 0.00113 0.00103 -0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00001 0.00002 -0.00007 -0.00001 -0.00005 0.00000 0.00001 -0.00006 -0.00009 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00021 0.00009 0.00001 -0.00017 -0.00006 -0.00007 -0.00001 -0.00006 -0.00001 -0.00007 -0.00001 -0.00007 -0.00006 0.00006 -0.00021 -0.00010 0.00007 0.00013 0.00021 0.00027 0.00011 0.00008 0.00001 -0.00001 -0.00009 -0.00006 -0.00004 0.00005 0.00008 0.00010 -0.00014 -0.00019 0.00004 0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00001 0.00004 -0.00008 -0.00001 -0.00006 0.00001 0.00003 -0.00007 -0.00009 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00005 -0.00007 -0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00018 0.00019 0.00002 -0.00021 -0.00013 -0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 -0.00003 0.00022 -0.00016 0.00009 0.00009 0.00010 0.00021 0.00022 0.00007 0.00003 -0.00014 -0.00018 0.00087 0.00091 0.00084 0.00117 0.00121 0.00113 -0.00016 -0.00016 0.00005 0.00009 2.75269 2.05736 2.05397 2.05825 2.03399 2.61725 2.56018 2.56758 3.03080 2.46403 2.48738 1.91011 2.30746 2.30581 2.31324 1.90300 1.88320 1.90769 1.92295 1.92351 1.92286 2.28439 2.12632 1.87247 1.76530 2.35917 2.15870 2.22950 2.08946 1.96412 1.79760 2.02528 2.18703 2.07086 1.88954 1.89732 1.87944 1.92180 1.93416 1.94001 0.93518 -2.22350 3.02365 -0.13503 -1.16851 1.95600 -3.13828 0.00966 0.00042 -3.13483 -0.01880 3.13886 3.12538 -0.00015 -0.00060 3.13539 3.13562 -0.01158 1.11179 -0.97573 -3.07925 -2.02232 2.17335 0.06983 -3.12717 -0.00020 0.00052 -3.13587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.001766 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.799221e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 11 12 13 3 4 5 7 8 6 7 10 9 14 15 1.4567 1.0887 1.0869 1.0892 1.0763 1.385 1.3548 1.3587 1.6039 1.3039 1.3163 1.0108 1.221 1.2202 1.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 10 9 14 15 14 15 15 109.034 107.8988 109.3032 110.1773 110.2087 110.1721 130.8868 121.8274 107.2856 101.143 135.1678 123.6883 127.7425 119.7153 112.536 102.9937 116.0416 125.3091 118.6485 108.2522 108.6977 107.6828 110.1232 110.8265 111.1565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 10 6 10 9 14 15 9 14 15 7 7 4 53.5783 -127.4003 173.2386 -7.7401 -66.9538 112.0675 -179.8084 0.541 0.0333 -179.6173 -1.0822 179.838 179.0587 -0.0211 -0.0384 179.6429 179.6655 -0.6532 63.6508 -55.9574 -176.476 -115.9372 124.4546 3.936 -179.1643 -0.0022 0.0267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.8632 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0.62933 0.61005 0.28879 0.36900 0.42776 -0.26973 0.19669 0.01482 0.00566 0.00734 0.01101 0.00486 0.01126 0.01189 1.13167 0.85533 0.16081 0.17140 0.17633 0.58630 0.36111 0.38346 0.39261 0.36086 0.14834 0.20137 0.23405 0.01825 0.00754 0.00819 0.01613 0.01385 0.01153 0.00645 0.01052 0.01705 0.25668 0.54417 0.26751 0.01379 0.00250 0.00271 0.00753 0.26432 0.38052 -0.09915 -0.02271 0.01845 0.00809 0.01108 0.27004 0.47269 0.03095 -0.00507 0.00692 0.00966 0.00554 0.26935 0.46810 0.02390 0.00617 0.00305 0.00920 0.00991 0.26999 0.47190 0.01929 -0.00873 0.00376 0.00661 0.01168 0.25707 0.54450 0.27297 0.01668 0.00239 0.00742 0.00295 0.25808 0.55165 0.30330 0.01775 0.00627 0.00270 0.00369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H H H -0.404453 -0.321553 0.270174 0.031789 0.249480 -0.117887 -0.176533 -0.273151 -0.094906 0.439395 0.209258 0.210321 0.225503 -0.103990 -0.143448 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.434527 -0.398854 -0.397531 -0.351965 -0.328087 0.011860 0.033511 0.053685 0.059107 0.064536 1.657837 1.242803 1.137991 0.733253 1.012829 1.947966 0.150152 0.182681 0.142728 0.502169 3.069034630259D+02 8.1150 5.0667 -2.4770 9.8823 -58.6167 -61.6813 -47.8028 -21.3561 12.3995 6.2049 -2.5831 -5.6477 8.2308 -21.3561 12.3995 6.2049 201.8915 188.4863 -40.2534 103.9499 112.2500 -49.2862 56.7046 53.7666 -25.8690 -23.8041 -1188.5349 -779.2816 -213.4501 -504.2146 203.1774 -451.4768 155.8797 120.0914 129.2812 -434.9043 -224.9471 -155.4789 104.7252 86.5668 -127.7590 0 -308.1600645 7.657E-9 1.447E-5 -1.920467,-4.1989211,6.1193881,-15.8777672,9.2187304,4.6132224 C01 [X(C3H8B1N3)] 3.192701 1.9933977 -0.9745139 0.000001853 -0.000004224 0.000001288 -0.000010129 -0.000004205 0.000014623 -0.000002440 -0.000002481 0.000001560 0.000019924 -0.000013482 -0.000003754 -0.000010216 0.000003386 -0.000016901 -0.000031595 -0.000008378 0.000027595 0.000024888 0.000026901 -0.000022931 0.000018488 0.000020189 -0.000034301 -0.000011273 -0.000023978 0.000001095 -0.000005026 -0.000003417 0.000000749 -0.000001167 0.000004085 -0.000000229 -0.000002100 0.000004588 0.000002668 -0.000003947 0.000002229 0.000001988 -0.000012150 0.000014822 0.000010328 0.000024889 -0.000016037 0.000016223 88.8632 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s7;s1;s1;s1;s8;s8;/rC:1.5789,.0288,-.0423;-.313,-1.4388,.7576;.3046,-2.0297,1.4117;-1.6709,-1.5011,.4918;.1984,-.4333,.0074;-.7079,.1588,-.7193;-1.8078,-.4958,-.412;-2.8894,-2.4104,1.0024;-3.039,-2.213,2.198;-2.6736,-.2249,-.8577;2.2295,-.8181,-.2538;1.6555,.7677,-.8357;1.8434,.4766,.9148;-2.614,-3.5821,.8016;-3.8885,-2.0781,.378; Gaussian 16 GINC-IRENE3412 ZOUBRITL MeQHBH2-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 88.8632 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s7;s1;s1;s1;s8;s8;/rC:1.5789,.0288,-.0423;-.313,-1.4388,.7576;.3046,-2.0297,1.4117;-1.6708,-1.5011,.4918;.1984,-.4333,.0074;-.7079,.1588,-.7193;-1.8078,-.4958,-.412;-2.8894,-2.4104,1.0024;-3.039,-2.213,2.198;-2.6736,-.2249,-.8577;2.2295,-.8181,-.2538;1.6555,.7677,-.8357;1.8434,.4766,.9148;-2.614,-3.5821,.8016;-3.8885,-2.0781,.378; MeQHBH2-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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 11 12 13 3 4 5 7 8 6 7 10 9 14 15 1.4567 1.0887 1.0869 1.0892 1.0763 1.385 1.3548 1.3587 1.6039 1.3039 1.3163 1.0108 1.221 1.2202 1.2242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 10 9 14 15 14 15 15 109.034 107.8988 109.3032 110.1773 110.2087 110.1721 130.8868 121.8274 107.2856 101.143 135.1678 123.6883 127.7425 119.7153 112.536 102.9937 116.0416 125.3091 118.6485 108.2522 108.6977 107.6828 110.1232 110.8265 111.1565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 10 6 10 9 14 15 9 14 15 7 7 4 10 53.5783 -127.4003 173.2386 -7.7401 -66.9538 112.0675 -179.8084 0.541 0.0333 -179.6173 -1.0822 179.838 179.0587 -0.0211 -0.0384 179.6429 179.6655 -0.6532 63.6508 -55.9574 -176.476 -115.9372 124.4546 3.936 -179.1643 -0.0022 0.0267 -179.6769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00032 0.00869 0.01140 0.01521 0.01864 0.04295 0.04368 0.04748 0.05517 0.06000 0.06013 0.08365 0.10318 0.10881 0.11555 0.11900 0.13589 0.13982 0.15416 0.18161 0.20058 0.20341 0.20382 0.20731 0.21146 0.25179 0.26938 0.34561 0.34967 0.35511 0.36012 0.37853 0.38509 0.40627 0.47513 0.49285 0.50441 0.59185 Angle between quadratic step and forces= 77.71 degrees. 1 2 0.00036106 0.00000009 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.75269 2.05736 2.05396 2.05825 2.03399 2.61730 2.56017 2.56754 3.03088 2.46404 2.48744 1.91011 2.30743 2.30588 2.31333 1.90300 1.88319 1.90770 1.92296 1.92350 1.92287 2.28440 2.12629 1.87249 1.76528 2.35912 2.15877 2.22953 2.08943 1.96412 1.79758 2.02531 2.18706 2.07081 1.88936 1.89713 1.87942 1.92201 1.93429 1.94005 0.93512 -2.22356 3.02358 -0.13509 -1.16856 1.95595 -3.13825 0.00944 0.00058 -3.13491 -0.01889 3.13877 3.12516 -0.00037 -0.00067 3.13536 3.13576 -0.01140 1.11092 -0.97664 -3.08009 -2.02349 2.17214 0.06870 -3.12701 -0.00004 0.00047 -3.13595 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00000 -0.00002 -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 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00003 0.00004 -0.00012 -0.00002 -0.00009 0.00001 0.00002 -0.00010 -0.00015 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00005 -0.00003 0.00003 0.00005 -0.00008 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00006 0.00025 0.00017 0.00004 -0.00026 -0.00010 -0.00007 -0.00060 -0.00061 -0.00062 -0.00063 -0.00061 -0.00062 0.00000 0.00007 -0.00007 -0.00000 0.00005 0.00006 0.00011 0.00012 0.00000 -0.00004 -0.00006 -0.00010 0.00066 0.00074 0.00070 0.00074 0.00082 0.00078 -0.00010 -0.00011 0.00007 0.00011 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00003 0.00004 -0.00012 -0.00002 -0.00009 0.00001 0.00002 -0.00010 -0.00015 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00005 -0.00003 0.00003 0.00005 -0.00008 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00006 0.00025 0.00017 0.00004 -0.00026 -0.00010 -0.00007 -0.00060 -0.00061 -0.00062 -0.00063 -0.00061 -0.00062 0.00000 0.00007 -0.00007 -0.00000 0.00005 0.00006 0.00011 0.00012 0.00000 -0.00004 -0.00006 -0.00010 0.00066 0.00074 0.00070 0.00074 0.00082 0.00078 -0.00010 -0.00011 0.00007 0.00011 2.75269 2.05736 2.05397 2.05825 2.03398 2.61724 2.56020 2.56759 3.03076 2.46403 2.48735 1.91012 2.30745 2.30578 2.31318 1.90298 1.88320 1.90771 1.92295 1.92352 1.92286 2.28438 2.12634 1.87246 1.76531 2.35917 2.15869 2.22950 2.08945 1.96412 1.79760 2.02529 2.18702 2.07087 1.88961 1.89730 1.87946 1.92175 1.93419 1.93998 0.93452 -2.22417 3.02297 -0.13572 -1.16918 1.95532 -3.13825 0.00951 0.00051 -3.13492 -0.01884 3.13882 3.12527 -0.00025 -0.00067 3.13532 3.13570 -0.01149 1.11158 -0.97590 -3.07938 -2.02274 2.17296 0.06948 -3.12711 -0.00015 0.00054 -3.13585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.001096 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.140223e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 11 12 13 3 4 5 7 8 6 7 10 9 14 15 1.4567 1.0887 1.0869 1.0892 1.0763 1.385 1.3548 1.3587 1.6039 1.3039 1.3163 1.0108 1.221 1.2202 1.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 10 9 14 15 14 15 15 109.034 107.8988 109.3032 110.1773 110.2087 110.1721 130.8868 121.8274 107.2856 101.143 135.1678 123.6883 127.7425 119.7153 112.536 102.9937 116.0416 125.3091 118.6485 108.2522 108.6977 107.6828 110.1232 110.8265 111.1565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 10 6 10 9 14 15 9 14 15 7 7 4 53.5783 -127.4003 173.2386 -7.7401 -66.9538 112.0675 -179.8084 0.541 0.0333 -179.6173 -1.0822 179.838 179.0587 -0.0211 -0.0384 179.6429 179.6655 -0.6532 63.6508 -55.9574 -176.476 -115.9372 124.4546 3.936 -179.1643 -0.0022 0.0267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.524533 0.000000 2.824108 1.076339 0.000000 3.631355 1.385015 2.242399 0.000000 1.456662 1.354783 2.128838 2.206534 0.000000 2.388525 2.211272 3.218122 2.269141 1.303915 0.000000 3.447000 2.119348 3.184523 1.358685 2.050525 1.316298 0.000000 5.196791 2.764304 3.242527 1.603873 3.799097 3.784654 2.614552 0.000000 5.600896 3.178861 3.439741 2.300017 4.295000 4.423826 3.358089 1.221038 0.000000 4.337415 3.107307 4.156650 2.110749 3.006702 2.007512 1.010786 2.878050 3.663849 0.000000 1.088709 2.805813 2.819052 4.029254 2.083640 3.130419 4.053219 5.505987 5.976139 4.975625 0.000000 1.086911 3.358959 3.834261 4.239587 2.067953 2.443395 3.710857 5.842494 6.334558 4.441472 1.784093 0.000000 1.089179 2.888501 2.982664 4.054584 2.087368 3.046378 4.004592 5.544454 5.719983 4.902706 1.786293 1.784422 0.000000 5.597422 3.144819 3.361595 2.305673 4.295918 4.465441 3.412874 1.220220 2.001266 3.745364 5.675606 6.311095 6.029378 0.000000 5.874351 3.651935 4.318917 2.294283 4.420985 4.040219 2.730711 1.224161 2.013055 2.537181 6.278216 6.348789 6.298278 2.016369 0.000000 7.4734534 1.9680708 1.5934832 1 -308.160064545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=562363713. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.97D-15 2.08D-09 XBig12= 3.60D+01 2.69D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.97D-15 2.08D-09 XBig12= 5.64D+00 5.32D-01. 45 vectors produced by pass 2 Test12= 9.97D-15 2.08D-09 XBig12= 1.21D-01 4.20D-02. 45 vectors produced by pass 3 Test12= 9.97D-15 2.08D-09 XBig12= 1.07D-03 4.97D-03. 45 vectors produced by pass 4 Test12= 9.97D-15 2.08D-09 XBig12= 8.00D-06 4.00D-04. 45 vectors produced by pass 5 Test12= 9.97D-15 2.08D-09 XBig12= 4.43D-08 2.81D-05. 40 vectors produced by pass 6 Test12= 9.97D-15 2.08D-09 XBig12= 2.65D-10 1.62D-06. 12 vectors produced by pass 7 Test12= 9.97D-15 2.08D-09 XBig12= 1.54D-12 1.61D-07. 3 vectors produced by pass 8 Test12= 9.97D-15 2.08D-09 XBig12= 7.83D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 325 with 48 vectors. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.434527 -0.398854 -0.397531 -0.351965 -0.328087 0.011860 0.033511 0.053685 0.059107 0.064536 1.657837 1.242802 1.137991 0.733253 1.012829 1.947966 0.150152 0.182681 0.142728 0.502169 3.069034637268D+02 PT11508.500S Tue Mar 2 13:43:23 2021 -10.33516 -6.74886 -1.27798 -1.08648 -0.95949 -0.89502 -0.78555 -0.74829 -0.68307 -0.63687 -0.60709 -0.58135 -0.55568 -0.55025 -0.53053 -0.47225 -0.43453 -0.39885 -0.39753 -0.35197 -0.32809 0.01186 0.03351 0.05369 0.05911 0.06454 0.08130 0.08634 0.08683 0.09077 0.09538 0.10971 0.11351 0.12767 0.13149 0.13981 0.14386 0.15319 0.15802 0.16482 0.17181 0.17776 0.18081 0.18339 0.20717 0.20916 0.21460 0.22270 0.22909 0.23293 0.24131 0.24293 0.25913 0.26844 0.27858 0.28261 0.28547 0.29345 0.29897 0.31470 0.32699 0.32751 0.33277 0.34140 0.34853 0.35789 0.37832 0.39126 0.41575 0.42571 0.44475 0.44880 0.46487 0.48772 0.49220 0.49929 0.53939 0.56397 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-0.00658 0.00407 -0.00483 0.00534 -0.00102 0.00077 -0.00292 -0.00153 -0.00015 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.17576 0.22834 0.23550 0.74148 0.44577 0.54405 0.55745 0.49746 0.12746 0.31681 0.34771 0.13463 -0.00025 -0.00372 0.01017 0.01155 0.00698 0.01003 0.01331 0.01471 1.10436 0.88467 0.23742 0.20033 0.20492 0.75470 0.52908 0.47712 0.48941 0.49926 0.19347 0.20918 0.26940 0.14125 0.00285 0.02024 0.03294 0.00954 0.01714 0.01190 0.01490 0.01746 0.26799 0.48026 0.01065 -0.05511 0.00720 0.00878 0.01005 1.10478 0.88444 0.24773 0.18910 0.17094 0.78791 0.56040 0.45679 0.42567 0.50621 0.14711 0.17859 0.20245 0.23033 -0.20062 0.00457 -0.01094 0.01605 0.01268 0.01649 0.02569 0.01184 1.09540 0.89599 0.25670 0.26613 0.26524 0.87345 0.59556 0.61001 0.60888 0.59285 0.28898 0.37482 0.39312 -0.24525 -0.04436 -0.06932 -0.06406 0.01220 0.01193 0.00618 0.01264 0.01342 1.09588 0.89547 0.20682 0.27161 0.25974 0.93040 0.50177 0.61326 0.59112 0.81362 0.12038 0.33359 0.34002 -0.03724 0.05243 0.04043 0.02931 0.00907 0.01549 0.00813 0.00787 0.01872 1.09535 0.89589 0.25179 0.26776 0.27581 0.86889 0.58813 0.61418 0.62933 0.61005 0.28879 0.36900 0.42776 -0.26973 0.19669 0.01482 0.00566 0.00734 0.01101 0.00486 0.01126 0.01189 1.13167 0.85533 0.16081 0.17140 0.17633 0.58630 0.36111 0.38346 0.39261 0.36086 0.14834 0.20137 0.23405 0.01825 0.00754 0.00819 0.01613 0.01385 0.01153 0.00645 0.01052 0.01705 0.25668 0.54417 0.26751 0.01379 0.00250 0.00271 0.00753 0.26432 0.38052 -0.09915 -0.02271 0.01845 0.00809 0.01108 0.27004 0.47269 0.03095 -0.00507 0.00692 0.00966 0.00554 0.26935 0.46810 0.02390 0.00617 0.00305 0.00920 0.00991 0.26999 0.47190 0.01929 -0.00873 0.00376 0.00661 0.01168 0.25707 0.54450 0.27297 0.01668 0.00239 0.00742 0.00295 0.25808 0.55165 0.30330 0.01775 0.00627 0.00270 0.00369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H H H -0.404453 -0.321552 0.270174 0.031789 0.249480 -0.117887 -0.176533 -0.273151 -0.094906 0.439395 0.209258 0.210321 0.225503 -0.103990 -0.143448 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 C C C N N N B 0.240629 -0.051379 0.031789 0.249480 -0.117887 0.262862 -0.615495 -0.00000 99.138 12.089 83.235 -1.484 -16.291 75.156 87.270 4.310 80.065 2.775 -16.634 75.005 -13.4907 -7.2351 -0.0003 0.0002 0.0003 11.0144 62.1238 63.0371 163.0827 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 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