Gaussian 09 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 100.8739 0 1 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.0711;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5756;-2.8529,-.2251,-.7468;2.1905,-.7988,.259;1.872,.1861,-1.1764;1.7604,.9103,.455;-2.3865,-3.3878,1.6544;-3.409,-2.9923,-.0371;-.8154,.2153,-.6958;-.6926,1.2783,-1.5433;-1.555,1.7289,-1.8071;.0425,1.9356,-1.3309; g09 Output=NH2_H-H2_NBO.log NProcShared=4 Mem=14GB Chk=NH2_H-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 NH2_H-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 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 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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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88497 0.17915 0.22875 0.23125 0.73550 0.45187 0.54169 0.54709 0.50584 0.14585 0.34808 0.33986 0.12685 -0.01426 0.01419 -0.00030 0.01201 0.01059 0.00872 0.01556 0.01352 1.10436 0.88469 0.23896 0.19509 0.20697 0.74655 0.52123 0.47110 0.49671 0.46067 0.20407 0.21943 0.32469 -0.15890 -0.03137 0.03123 0.03393 0.00811 0.01654 0.01145 0.01533 0.01915 0.26986 0.48294 0.03013 -0.04595 0.00708 0.00929 0.00995 1.10475 0.88448 0.24998 0.18873 0.16979 0.77792 0.55482 0.46141 0.42766 0.50090 0.15871 0.17610 0.23192 0.36937 -0.11085 -0.02911 -0.02406 0.01242 0.01420 0.01649 0.02397 0.01427 1.09525 0.89609 0.25012 0.26880 0.28462 0.84622 0.57957 0.61611 0.64341 0.62768 0.30748 0.40452 0.47064 -0.22291 0.02314 -0.05363 -0.05630 0.00723 0.00876 0.00390 0.00836 0.01115 1.09523 0.89596 0.25509 0.27079 0.28293 0.84546 0.58477 0.61956 0.64257 0.64711 0.32420 0.40158 0.49109 -0.18790 0.08402 -0.02856 -0.00213 0.00500 0.00690 0.00362 0.00733 0.00904 1.13168 0.85537 0.16384 0.16923 0.17302 0.58628 0.36747 0.37477 0.38517 0.35213 0.18120 0.19591 0.22808 0.03005 0.00861 0.00340 0.00815 0.00751 0.01479 0.01333 0.00458 0.02084 0.25691 0.54288 0.29639 0.02326 0.00467 0.00350 0.00415 0.26574 0.39092 -0.08956 -0.02056 0.01997 0.00872 0.01156 0.27043 0.47412 0.03621 0.00816 0.00643 0.00952 0.00628 0.27071 0.47218 0.03925 -0.00570 0.00397 0.00510 0.01271 0.27113 0.47530 0.02072 -0.01793 0.00332 0.01071 0.00744 0.25861 0.55030 0.29608 -0.00280 0.00279 0.00542 0.00454 0.25696 0.54292 0.29617 0.02607 0.00354 0.00353 0.00526 1.10442 0.88498 0.22170 0.21317 0.19793 0.76321 0.49976 0.49866 0.48221 0.25687 0.09260 0.05239 0.15115 0.12751 0.03010 0.06599 0.10274 0.02904 0.03347 0.02107 0.03244 0.03866 1.09519 0.89604 0.25899 0.25438 0.29843 0.83423 0.59469 0.58931 0.66296 0.68307 0.36954 0.35804 0.53652 -0.09060 0.00835 -0.00948 0.05800 0.00501 0.00204 0.00580 0.00321 0.00648 0.26684 0.40317 -0.01334 -0.00437 0.01722 0.01146 0.01459 0.26659 0.40229 -0.00488 -0.00903 0.01592 0.01468 0.01304 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N H H -0.431108 -0.019990 0.236687 -0.173868 -0.020197 -0.253641 -0.275417 -0.131753 0.413204 0.188847 0.201776 0.229301 -0.114937 -0.134448 0.099924 -0.420199 0.304434 0.301387 0.00000 alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.403230 -0.378007 -0.349603 -0.334861 -0.286662 0.024878 0.043158 0.056167 0.062291 0.072051 1.621218 1.222383 0.993717 0.721678 1.238631 0.221681 0.174137 0.165084 0.495277 0.611069 3.460174272467D+02 7.8426 10.4260 -5.0626 13.9942 -66.6511 -68.2485 -55.2854 -27.7870 15.0512 3.0383 -3.2562 -4.8535 8.1096 -27.7870 15.0512 3.0383 221.3821 197.7377 -5.2144 117.8446 120.4266 -43.9087 60.4091 55.6612 -26.4640 -19.9653 -1259.4014 -937.0697 -314.7260 -541.6180 199.2140 -492.4308 187.8299 97.4701 166.9592 -495.2475 -247.7397 -190.9203 107.8283 93.5764 -140.5686 GINC-INSTRUMENT5 MEDEA 2021-05-12T00:00:00.000 0 NH2_H-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-347.5166326 RMSD=3.272e-09 Dipole=3.0855063,4.1018986,-1.9917755 Quadrupole=-2.4208753,-3.6084376,6.0293129,-20.6589697,11.1901946,2.258899 PG=C01 [X(C4H10B1N3)] 0 1.582105 0.010566 -0.13871 0 -0.337638 -1.481003 0.646272 0 0.308461 -2.106876 1.237001 0 -1.676881 -1.544192 0.444103 0 0.18999 -0.390762 -0.071049 0 -1.932828 -0.454193 -0.406037 0 -2.855302 -2.509756 0.94761 0 -3.667975 -1.835029 1.575547 0 -2.852949 -0.225085 -0.746826 0 2.190455 -0.798797 0.259004 0 1.872036 0.186079 -1.176423 0 1.760438 0.910317 0.454991 0 -2.386539 -3.387763 1.654372 0 -3.409022 -2.992273 -0.037079 0 -0.815428 0.215256 -0.695839 0 -0.692654 1.278289 -1.543263 0 -1.554959 1.728877 -1.807109 0 0.042537 1.935608 -1.330923 Gaussian 09 GINC-INSTRUMENT5 MEDEA NH2_H-H2 NBO ESP AM64L-G09RevD.01 12-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) 100.8739 0 1 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.0711;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5756;-2.8529,-.2251,-.7468;2.1905,-.7988,.259;1.872,.1861,-1.1764;1.7604,.9103,.455;-2.3865,-3.3878,1.6544;-3.409,-2.9923,-.0371;-.8154,.2153,-.6958;-.6926,1.2783,-1.5433;-1.555,1.7289,-1.8071;.0425,1.9356,-1.3309; NProcShared=4 Mem=14GB Chk=NH2_H-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 NH2_H-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 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4504 1.0878 1.0917 1.0926 1.0762 1.3559 1.4077 1.4058 1.6045 1.3298 1.0076 1.3344 1.2288 1.2207 1.2284 1.365 1.0081 1.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 108.2909 110.1055 111.0491 108.5805 108.8294 109.9242 130.3719 120.339 109.289 103.5244 134.9649 121.5092 126.7153 125.2856 107.9973 123.1673 111.5829 125.2495 108.3998 109.4197 108.414 110.673 109.0982 110.7732 107.6036 125.3498 126.9292 115.6993 116.2517 112.7832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 18 13.3452 -166.1013 131.9241 -47.5224 -106.0899 74.4636 179.4494 -0.0941 -0.4297 -179.9733 1.1496 -179.3255 -178.9571 0.5678 179.934 0.1604 -0.4448 179.7816 119.2832 -1.4987 -122.4114 -60.1963 179.0218 58.1092 179.0838 2.8022 -0.4497 -176.7313 0.1872 176.393 -179.5808 -3.3749 -169.4291 -33.661 15.0059 150.7741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 Berny optimization. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00380 0.01147 0.01319 0.01608 0.02120 0.02130 0.02537 0.02578 0.04214 0.04313 0.07294 0.07386 0.07536 0.07865 0.14347 0.15991 0.16000 0.16000 0.16000 0.16000 0.16024 0.16055 0.16122 0.18283 0.21584 0.22715 0.22950 0.23400 0.23597 0.24008 0.24241 0.25166 0.28571 0.34521 0.34836 0.35419 0.36482 0.38223 0.40404 0.43979 0.46151 0.46368 0.46909 0.49613 0.52273 0.56610 0.57500 -6.95810420e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.74090 2.05564 2.06295 2.06478 2.03364 2.56239 2.65998 2.65649 3.03269 2.51300 1.90409 2.52161 2.32256 2.30721 2.32176 2.57980 1.90509 1.90634 1.89051 1.92049 1.93873 1.89568 1.89982 1.91778 2.27510 2.10054 1.90754 1.80671 2.35722 2.11923 2.21218 2.18607 1.88483 2.14941 1.94756 2.18620 1.89109 1.91038 1.89111 1.93160 1.90484 1.93386 1.87808 2.18759 2.21539 2.01897 2.02891 1.96832 0.22551 -2.89848 2.29540 -0.82859 -1.86014 1.29906 3.13033 -0.00297 -0.00791 -3.14122 0.02787 -3.12884 -3.11668 0.00980 3.14047 0.00363 -0.00799 3.13836 2.07696 -0.03094 -2.14161 -1.05518 3.12009 1.00943 3.11954 0.04390 -0.00722 -3.08286 0.00234 3.07662 -3.13438 -0.06010 -2.96535 -0.59645 0.25492 2.62382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00016 -0.00011 -0.00046 -0.00057 -0.00052 -0.00064 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00008 0.00009 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00024 -0.00039 -0.00021 -0.00036 -0.00026 -0.00041 0.00011 0.00013 -0.00006 -0.00004 -0.00010 0.00003 0.00005 0.00017 0.00005 -0.00008 0.00003 -0.00010 -0.00035 -0.00034 -0.00032 -0.00032 -0.00031 -0.00030 -0.00009 0.00007 -0.00022 -0.00005 0.00019 0.00002 0.00006 -0.00011 -0.00051 -0.00058 -0.00032 -0.00038 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00003 0.00005 -0.00007 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00012 0.00013 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00011 0.00000 -0.00007 -0.00005 0.00000 -0.00010 0.00010 -0.00002 -0.00006 -0.00005 -0.00066 -0.00070 -0.00058 -0.00063 -0.00054 -0.00059 0.00003 0.00018 0.00003 0.00018 0.00004 0.00008 0.00004 0.00008 0.00016 -0.00013 0.00003 -0.00026 -0.00077 -0.00078 -0.00076 -0.00060 -0.00060 -0.00058 -0.00012 -0.00002 -0.00016 -0.00006 0.00018 0.00007 -0.00011 -0.00022 -0.00097 -0.00115 -0.00084 -0.00102 2.74090 2.05565 2.06295 2.06479 2.03364 2.56239 2.65996 2.65649 3.03263 2.51301 1.90410 2.52161 2.32254 2.30720 2.32175 2.57982 1.90509 1.90636 1.89049 1.92053 1.93870 1.89573 1.89975 1.91780 2.27511 2.10052 1.90755 1.80671 2.35709 2.11935 2.21218 2.18607 1.88483 2.14941 1.94756 2.18621 1.89114 1.91034 1.89122 1.93160 1.90477 1.93381 1.87808 2.18749 2.21549 2.01895 2.02885 1.96826 0.22485 -2.89918 2.29481 -0.82922 -1.86068 1.29847 3.13036 -0.00279 -0.00789 -3.14104 0.02791 -3.12876 -3.11663 0.00988 3.14063 0.00350 -0.00796 3.13810 2.07619 -0.03172 -2.14237 -1.05578 3.11949 1.00884 3.11942 0.04388 -0.00738 -3.08291 0.00253 3.07669 -3.13449 -0.06032 -2.96632 -0.59760 0.25408 2.62279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001510 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.066870e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4504 1.0878 1.0917 1.0926 1.0762 1.356 1.4076 1.4058 1.6048 1.3298 1.0076 1.3344 1.229 1.2209 1.2286 1.3652 1.0081 1.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 108.318 110.0359 111.0813 108.6144 108.8517 109.8807 130.3536 120.352 109.2941 103.517 135.0586 121.4228 126.7487 125.2525 107.9927 123.152 111.5871 125.2603 108.3513 109.4569 108.3525 110.6726 109.1394 110.802 107.6063 125.3397 126.9327 115.6787 116.2481 112.7764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 12.9206 -166.0704 131.5165 -47.4745 -106.5782 74.4307 179.3547 -0.1704 -0.4535 -179.9785 1.5971 -179.2692 -178.5723 0.5613 179.9357 0.2078 -0.4575 179.8146 119.0012 -1.7729 -122.7054 -60.4576 178.7682 57.8358 178.7363 2.5154 -0.4137 -176.6346 0.1341 176.2774 -179.5868 -3.4436 -169.902 -34.1741 14.6057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88497 0.17910 0.22877 0.23126 0.73552 0.45176 0.54172 0.54718 0.50579 0.14567 0.34801 0.34002 0.12658 -0.01435 0.01426 -0.00027 0.01208 0.01059 0.00862 0.01560 0.01350 1.10436 0.88469 0.23895 0.19501 0.20706 0.74653 0.52127 0.47096 0.49686 0.46066 0.20419 0.21903 0.32493 -0.15919 -0.03141 0.03136 0.03385 0.00812 0.01654 0.01146 0.01534 0.01913 0.26987 0.48296 0.03007 -0.04606 0.00709 0.00928 0.00996 1.10475 0.88448 0.24993 0.18878 0.16976 0.77794 0.55471 0.46149 0.42760 0.50110 0.15866 0.17631 0.23192 0.36877 -0.11074 -0.02917 -0.02414 0.01241 0.01419 0.01650 0.02398 0.01428 1.09525 0.89609 0.25009 0.26878 0.28465 0.84624 0.57955 0.61607 0.64346 0.62767 0.30738 0.40484 0.47022 -0.22261 0.02278 -0.05301 -0.05683 0.00723 0.00878 0.00389 0.00837 0.01114 1.09523 0.89596 0.25512 0.27079 0.28290 0.84551 0.58482 0.61956 0.64250 0.64689 0.32430 0.40133 0.49104 -0.18834 0.08409 -0.02855 -0.00211 0.00499 0.00690 0.00363 0.00735 0.00904 1.13168 0.85538 0.16370 0.16922 0.17300 0.58630 0.36730 0.37473 0.38527 0.35234 0.18107 0.19628 0.22792 0.03024 0.00857 0.00346 0.00797 0.00756 0.01478 0.01327 0.00461 0.02083 0.25686 0.54286 0.29613 0.02313 0.00465 0.00350 0.00416 0.26574 0.39089 -0.08941 -0.02056 0.01997 0.00871 0.01157 0.27043 0.47412 0.03624 0.00821 0.00643 0.00951 0.00629 0.27071 0.47205 0.03912 -0.00604 0.00395 0.00509 0.01274 0.27114 0.47542 0.02097 -0.01773 0.00333 0.01075 0.00740 0.25857 0.55032 0.29600 -0.00265 0.00278 0.00544 0.00452 0.25694 0.54290 0.29659 0.02628 0.00354 0.00351 0.00527 1.10442 0.88498 0.22169 0.21318 0.19794 0.76319 0.49973 0.49872 0.48223 0.25698 0.09278 0.05251 0.15119 0.12783 0.03063 0.06637 0.10273 0.02898 0.03352 0.02106 0.03243 0.03868 1.09519 0.89604 0.25940 0.25435 0.29799 0.83427 0.59541 0.58928 0.66219 0.68308 0.37129 0.35805 0.53496 -0.09056 0.00883 -0.00953 0.05748 0.00498 0.00208 0.00583 0.00324 0.00642 0.26683 0.40327 -0.01365 -0.00444 0.01726 0.01139 0.01461 0.26660 0.40217 -0.00462 -0.00896 0.01586 0.01475 0.01301 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N H H -0.430698 -0.019691 0.236830 -0.173507 -0.020034 -0.252928 -0.275470 -0.131291 0.413080 0.188763 0.202384 0.228734 -0.114986 -0.135031 0.098199 -0.420254 0.304721 0.301180 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.403244 -0.377964 -0.349666 -0.334898 -0.286740 0.024881 0.043168 0.056170 0.062333 0.072028 1.620837 1.222255 0.993771 0.721521 1.238605 0.221648 0.173714 0.165132 0.495603 0.626800 3.460166456475D+02 7.8363 10.4203 -5.0574 13.9846 -66.6704 -68.2532 -55.2476 -27.7847 15.0650 3.0270 -3.2800 -4.8628 8.1428 -27.7847 15.0650 3.0270 221.4263 197.7442 -5.3958 117.8605 120.3961 -43.9090 60.2696 55.5934 -26.4428 -19.8973 -1259.8262 -937.0721 -314.0689 -541.6742 199.1063 -492.3487 187.8077 97.7119 166.7178 -495.3864 -247.5739 -190.7820 107.7292 93.5201 -140.6691 0 -347.5166343 4.812E-9 1.098E-5 -2.438611,-3.6153824,6.0539934,-20.6572263,11.2004709,2.2504717 C01 [X(C4H10B1N3)] 3.0830458 4.0996686 -1.9897312 -0.000003403 0.000006155 0.000011059 -0.000000113 0.000008102 0.000022502 0.000000175 0.000004656 0.000004095 -0.000029180 0.000016453 -0.000006382 0.000008712 -0.000013095 -0.000029823 0.000015486 -0.000012331 -0.000008505 0.000019725 0.000005227 0.000006989 -0.000006520 0.000005327 0.000001745 0.000001726 -0.000005714 -0.000007305 0.000002562 0.000007891 0.000011219 -0.000001024 -0.000004014 0.000003144 -0.000002532 0.000008639 -0.000004652 0.000006203 0.000002538 0.000013625 -0.000001395 -0.000008847 0.000008220 -0.000012087 0.000003576 0.000019232 0.000008353 -0.000009959 -0.000016632 -0.000001934 -0.000012738 -0.000019842 -0.000004753 -0.000001866 -0.000008691 100.8739 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5829,.01,-.1398;-.337,-1.4797,.6492;.3086,-2.1045,1.2416;-1.676,-1.5444,.4454;.1903,-.3889,-.0672;-1.9321,-.4543,-.4044;-2.8559,-2.5102,.946;-3.6665,-1.8357,1.5773;-2.8521,-.2262,-.7461;2.1913,-.7982,.2601;1.8695,.1803,-1.1794;1.7643,.9128,.4483;-2.3888,-3.3922,1.6492;-3.4106,-2.987,-.0411;-.815,.2159,-.6933;-.6919,1.2781,-1.542;-1.5549,1.7233,-1.8127;.0378,1.9401,-1.3254; Gaussian 16 GINC-IRENE3745 ZOUBRITL NH2_H-H2 ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 100.8739 0 1 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5789,.0288,-.0423;-.313,-1.4388,.7576;.3046,-2.0297,1.4117;-1.6708,-1.501,.4918;.1984,-.4333,.0074;-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;-.7079,.1588,-.7193;-.5335,1.2822,-1.6512;-.8087,.999,-2.5699;-1.1002,2.0514,-1.3558; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NH2_H-H2.log nprocshared=64 mem=60GB chk=NH2_H-H2.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 NH2_H-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4567 1.0887 1.0869 1.0892 1.0763 1.385 1.3548 1.3587 1.6039 1.3039 1.0108 1.3163 1.221 1.2202 1.2242 1.47 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 109.034 107.8988 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 125.3091 116.0416 118.6485 108.2522 108.6977 107.6828 110.1232 110.8266 111.1565 102.9937 128.1628 128.8435 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 18 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 -0.021 179.6429 -0.0384 -0.6532 179.6655 63.6507 -55.9574 -176.476 -115.9372 124.4547 3.9361 -179.1643 0.8357 -0.0023 179.9977 0.0267 -179.9733 -179.6769 0.3231 119.8341 -120.1659 -60.1659 59.8341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00097 0.00320 0.00526 0.01102 0.01366 0.01997 0.02166 0.02989 0.03394 0.04214 0.05575 0.06969 0.07366 0.07865 0.12539 0.14805 0.15441 0.15749 0.15856 0.16123 0.16300 0.16599 0.17138 0.18024 0.20019 0.22687 0.23092 0.23287 0.23517 0.24026 0.24877 0.26571 0.29793 0.34956 0.35139 0.35748 0.36456 0.39085 0.40518 0.45971 0.46790 0.47507 0.48717 0.49299 0.57136 0.64244 0.66114 -1.73504008e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.74084 2.05567 2.06293 2.06477 2.03365 2.56226 2.66013 2.65663 3.03212 2.51304 1.90408 2.52173 2.32213 2.30682 2.32140 2.57949 1.90498 1.90634 1.89003 1.92170 1.93817 1.89509 1.89943 1.91854 2.27542 2.10031 1.90745 1.80684 2.35558 2.12074 2.21160 2.18665 1.88491 2.14967 1.94749 2.18602 1.89193 1.90973 1.89218 1.93161 1.90412 1.93336 1.87804 2.18777 2.21533 2.01933 2.02898 1.96844 0.23292 -2.89901 2.30251 -0.82942 -1.85162 1.29964 3.13198 -0.00164 -0.00750 -3.14113 0.02007 -3.12982 -3.12339 0.00991 3.14044 0.00280 -0.00776 3.13778 2.08189 -0.02616 -2.13648 -1.05062 3.12452 1.01420 3.12560 0.04891 -0.00785 -3.08454 0.00327 3.07864 -3.13428 -0.05890 -2.95710 -0.58749 0.26190 2.63150 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 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R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4504 1.0878 1.0917 1.0926 1.0762 1.3559 1.4077 1.4058 1.6045 1.3298 1.0076 1.3344 1.2288 1.2207 1.2284 1.365 1.0081 1.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 108.2909 110.1055 111.0491 108.5805 108.8294 109.9242 130.3719 120.339 109.289 103.5244 134.9649 121.5092 126.7153 125.2856 107.9973 123.1672 111.5829 125.2495 108.3998 109.4197 108.4141 110.6729 109.0981 110.7732 107.6036 125.3498 126.9292 115.6993 116.2517 112.7831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 13.3452 -166.1012 131.924 -47.5223 -106.09 74.4637 179.4494 -0.0942 -0.4297 -179.9733 1.1497 -179.3255 -178.9571 0.5677 179.9339 0.1603 -0.4448 179.7816 119.2832 -1.4986 -122.4113 -60.1963 179.0218 58.1091 179.0838 2.8021 -0.4496 -176.7313 0.1871 176.3931 -179.5808 -3.3749 -169.4291 -33.661 15.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 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0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88497 0.17915 0.22876 0.23125 0.73550 0.45181 0.54171 0.54706 0.50579 0.14584 0.34799 0.33991 0.12678 -0.01423 0.01416 -0.00029 0.01201 0.01059 0.00871 0.01556 0.01352 1.10436 0.88469 0.23896 0.19509 0.20698 0.74654 0.52123 0.47110 0.49672 0.46070 0.20391 0.21960 0.32478 -0.15852 -0.03138 0.03127 0.03396 0.00811 0.01655 0.01145 0.01533 0.01914 0.26983 0.48294 0.03008 -0.04598 0.00708 0.00929 0.00994 1.10475 0.88448 0.24997 0.18875 0.16980 0.77787 0.55484 0.46140 0.42767 0.50080 0.15857 0.17606 0.23192 0.36897 -0.11088 -0.02903 -0.02404 0.01242 0.01420 0.01649 0.02398 0.01428 1.09525 0.89609 0.25013 0.26879 0.28461 0.84624 0.57961 0.61610 0.64340 0.62764 0.30740 0.40453 0.47065 -0.22292 0.02317 -0.05363 -0.05638 0.00723 0.00877 0.00390 0.00836 0.01115 1.09523 0.89596 0.25509 0.27079 0.28294 0.84543 0.58478 0.61956 0.64258 0.64716 0.32425 0.40159 0.49109 -0.18800 0.08406 -0.02861 -0.00226 0.00500 0.00690 0.00362 0.00734 0.00904 1.13169 0.85537 0.16389 0.16916 0.17292 0.58628 0.36763 0.37483 0.38516 0.35234 0.18127 0.19596 0.22820 0.02998 0.00862 0.00344 0.00819 0.00751 0.01481 0.01333 0.00458 0.02086 0.25691 0.54290 0.29636 0.02322 0.00466 0.00350 0.00415 0.26575 0.39091 -0.08956 -0.02059 0.01997 0.00872 0.01156 0.27045 0.47416 0.03627 0.00816 0.00643 0.00953 0.00629 0.27071 0.47218 0.03925 -0.00566 0.00397 0.00510 0.01271 0.27113 0.47523 0.02074 -0.01790 0.00332 0.01071 0.00744 0.25862 0.55031 0.29605 -0.00279 0.00279 0.00542 0.00454 0.25698 0.54296 0.29619 0.02599 0.00353 0.00353 0.00527 1.10442 0.88498 0.22161 0.21323 0.19793 0.76326 0.49974 0.49866 0.48220 0.25697 0.09253 0.05234 0.15108 0.12760 0.03016 0.06599 0.10281 0.02904 0.03347 0.02107 0.03242 0.03867 1.09519 0.89604 0.25901 0.25437 0.29842 0.83424 0.59472 0.58931 0.66295 0.68307 0.36950 0.35798 0.53645 -0.09048 0.00841 -0.00945 0.05795 0.00501 0.00204 0.00580 0.00321 0.00647 0.26683 0.40319 -0.01340 -0.00438 0.01722 0.01146 0.01458 0.26658 0.40229 -0.00495 -0.00902 0.01593 0.01467 0.01304 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N H H -0.430891 -0.020558 0.236811 -0.173263 -0.020069 -0.253494 -0.276021 -0.131707 0.413247 0.188718 0.201734 0.229329 -0.114936 -0.134455 0.099819 -0.420208 0.304496 0.301448 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.403111 -0.378070 -0.349612 -0.334996 -0.286632 0.025034 0.043277 0.056249 0.062396 0.072148 1.620929 1.222494 0.993474 0.721767 1.239370 0.221288 0.173893 0.164957 0.494081 0.604766 3.460174908970D+02 7.8475 10.4356 -5.0667 14.0056 -66.6641 -68.2637 -55.2864 -27.8042 15.0581 3.0414 -3.2594 -4.8590 8.1183 -27.8042 15.0581 3.0414 221.4378 197.8145 -5.2313 117.8951 120.4865 -43.9288 60.4184 55.6792 -26.4864 -19.9770 -1259.5958 -937.2804 -314.7381 -541.8052 199.2792 -492.6125 187.8747 97.5004 166.9752 -495.4115 -247.7695 -190.9484 107.8709 93.6236 -140.6034 0 -347.516769 7.373E-9 1.214E-5 -2.4232665,-3.6125135,6.03578,-20.6717408,11.1953547,2.2611978 C01 [X(C4H10B1N3)] 3.0874386 4.1056969 -1.9934015 -0.000007801 -0.000026449 -0.000001851 0.000018279 0.000021830 0.000019913 0.000004017 0.000003997 -0.000002923 -0.000033493 -0.000000123 -0.000020995 -0.000005526 0.000006686 -0.000011826 0.000013101 0.000005328 -0.000013440 -0.000009710 0.000016802 -0.000009464 -0.000003909 -0.000000494 -0.000010090 0.000000870 0.000007717 -0.000004065 0.000007891 -0.000000178 0.000009656 0.000012607 0.000002210 0.000015039 0.000002646 -0.000001176 0.000006432 0.000000166 -0.000002571 -0.000004914 -0.000000780 0.000004757 -0.000000783 -0.000000019 -0.000023506 0.000023399 -0.000010239 0.000021223 0.000008756 0.000008390 -0.000016567 -0.000000965 0.000003509 -0.000019488 -0.000001881 100.8739 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.071;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5755;-2.8529,-.2251,-.7468;2.1905,-.7988,.259;1.872,.1861,-1.1764;1.7604,.9103,.455;-2.3865,-3.3878,1.6544;-3.409,-2.9923,-.0371;-.8154,.2153,-.6958;-.6927,1.2783,-1.5433;-1.555,1.7289,-1.8071;.0425,1.9356,-1.3309; Gaussian 16 GINC-IRENE3745 ZOUBRITL NH2_H-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 0 100.8739 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.071;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5755;-2.8529,-.2251,-.7468;2.1905,-.7988,.259;1.872,.1861,-1.1764;1.7604,.9103,.455;-2.3865,-3.3878,1.6544;-3.409,-2.9923,-.0371;-.8154,.2153,-.6958;-.6927,1.2783,-1.5433;-1.555,1.7289,-1.8071;.0425,1.9356,-1.3309; NH2_H-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 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4504 1.0878 1.0917 1.0926 1.0762 1.3559 1.4077 1.4058 1.6045 1.3298 1.0076 1.3344 1.2288 1.2207 1.2284 1.365 1.0081 1.0088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 108.2909 110.1055 111.0491 108.5805 108.8294 109.9242 130.3719 120.339 109.289 103.5244 134.9649 121.5092 126.7153 125.2856 107.9973 123.1672 111.5829 125.2495 108.3998 109.4197 108.4141 110.6729 109.0981 110.7732 107.6036 125.3498 126.9292 115.6993 116.2517 112.7831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 18 13.3452 -166.1012 131.924 -47.5223 -106.09 74.4637 179.4494 -0.0942 -0.4297 -179.9733 1.1497 -179.3255 -178.9571 0.5677 179.9339 0.1603 -0.4448 179.7816 119.2832 -1.4986 -122.4113 -60.1963 179.0218 58.1091 179.0838 2.8021 -0.4496 -176.7313 0.1871 176.3931 -179.5808 -3.3749 -169.4291 -33.661 15.0059 150.774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00109 0.00306 0.00527 0.00710 0.00928 0.01199 0.01360 0.02115 0.03927 0.04130 0.04475 0.04553 0.06112 0.06150 0.07952 0.10266 0.10746 0.10948 0.11889 0.13104 0.13311 0.13692 0.14146 0.15736 0.18083 0.19137 0.19479 0.19847 0.20665 0.20924 0.21540 0.23801 0.24729 0.32121 0.33912 0.34352 0.35408 0.37185 0.38222 0.39115 0.42240 0.47840 0.48139 0.48360 0.49511 0.51569 0.59917 Angle between quadratic step and forces= 79.00 degrees. 1 2 0.00050587 0.00000022 0.00000021 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.74084 2.05567 2.06293 2.06477 2.03365 2.56226 2.66013 2.65663 3.03212 2.51304 1.90408 2.52173 2.32213 2.30682 2.32140 2.57949 1.90498 1.90634 1.89003 1.92170 1.93817 1.89509 1.89943 1.91854 2.27542 2.10031 1.90745 1.80684 2.35558 2.12074 2.21160 2.18665 1.88491 2.14967 1.94749 2.18602 1.89193 1.90973 1.89218 1.93161 1.90412 1.93336 1.87804 2.18777 2.21533 2.01933 2.02898 1.96844 0.23292 -2.89901 2.30251 -0.82942 -1.85162 1.29964 3.13198 -0.00164 -0.00750 -3.14113 0.02007 -3.12982 -3.12339 0.00991 3.14044 0.00280 -0.00776 3.13778 2.08189 -0.02616 -2.13648 -1.05062 3.12452 1.01420 3.12560 0.04891 -0.00785 -3.08454 0.00327 3.07864 -3.13428 -0.05890 -2.95710 -0.58749 0.26190 2.63150 0.00001 0.00000 -0.00001 0.00000 -0.00000 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2.018136 1.008074 0.000000 2.738144 3.965736 4.796522 4.268035 2.649721 3.235526 5.774984 6.035989 3.659727 3.823401 2.536097 2.681771 6.568917 6.153966 2.024610 1.008793 1.679727 0.000000 3.8715366 1.6557375 1.1806093 1 -347.516769010 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=999772395. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.14D-14 1.75D-09 XBig12= 4.36D+01 2.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.14D-14 1.75D-09 XBig12= 4.21D+00 2.46D-01. 54 vectors produced by pass 2 Test12= 1.14D-14 1.75D-09 XBig12= 8.21D-02 5.31D-02. 54 vectors produced by pass 3 Test12= 1.14D-14 1.75D-09 XBig12= 7.98D-04 3.84D-03. 54 vectors produced by pass 4 Test12= 1.14D-14 1.75D-09 XBig12= 5.91D-06 2.76D-04. 54 vectors produced by pass 5 Test12= 1.14D-14 1.75D-09 XBig12= 3.57D-08 1.76D-05. 52 vectors produced by pass 6 Test12= 1.14D-14 1.75D-09 XBig12= 2.20D-10 1.59D-06. 14 vectors produced by pass 7 Test12= 1.14D-14 1.75D-09 XBig12= 1.22D-12 1.25D-07. 3 vectors produced by pass 8 Test12= 1.14D-14 1.75D-09 XBig12= 6.82D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 393 with 57 vectors. Isotropic polarizability for W= 0.000000 101.40 Bohr**3. 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-0.00066 -0.00246 0.00264 -0.00378 0.00039 -0.00078 0.00177 -0.00020 -0.00352 -0.00106 -0.00068 -0.00183 -0.00509 0.00541 0.00038 0.00259 0.00029 0.00090 -0.00036 -0.00052 0.00189 0.00320 0.00078 -0.00090 -0.00175 -0.00658 -0.00970 -0.00163 0.00957 -0.00672 -0.00385 0.00158 0.00840 -0.01067 -0.00293 -0.00917 -0.00853 -0.00057 0.01126 -0.01218 -0.01261 -0.03079 0.05049 0.00054 -0.00674 0.00061 0.02102 -0.00450 -0.00321 -0.26803 -0.28576 0.13986 -0.16223 -0.18931 -0.00448 -0.00269 -0.00285 0.00210 0.00911 -1.27197 -1.81393 -0.42421 0.57777 -0.38382 0.00005 0.00022 0.00107 0.00015 -0.00065 0.01244 0.01169 0.00470 -0.00054 0.00245 -0.00067 0.00048 -0.00341 0.00011 0.00406 -0.00447 -0.00577 -0.00034 0.00393 -0.00446 -0.00261 -0.00074 -0.00796 -0.00059 0.00877 0.00297 0.00324 -0.00120 0.00643 -0.00499 -0.00289 0.01080 -0.01491 0.00364 0.01811 -0.00846 -0.00516 -0.00008 0.01691 -0.02009 0.00003 0.01881 -0.02047 0.00759 0.02963 -0.02355 -0.00744 -0.01744 0.02549 -0.08700 0.01857 0.01241 -0.01144 0.00027 -0.00522 -0.31267 -0.04272 0.29976 0.04567 0.05561 0.00756 0.00053 -0.01025 0.00140 0.00506 -1.18689 -0.31308 2.17004 0.29287 -1.44653 0.00052 -0.00032 0.00491 -0.00003 -0.00535 -0.01099 -0.00206 0.00676 -0.00198 -0.00126 -0.00156 -0.00014 -0.00230 -0.00010 0.00349 -0.00803 0.00031 0.01116 0.00448 -0.00782 -0.00115 -0.00146 -0.00736 -0.00082 0.00678 -0.00342 -0.00115 -0.00043 0.00051 -0.00511 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88497 0.17915 0.22876 0.23125 0.73550 0.45181 0.54171 0.54706 0.50579 0.14584 0.34799 0.33991 0.12678 -0.01423 0.01416 -0.00029 0.01201 0.01059 0.00871 0.01556 0.01352 1.10436 0.88469 0.23896 0.19509 0.20698 0.74654 0.52123 0.47110 0.49672 0.46070 0.20391 0.21960 0.32478 -0.15852 -0.03138 0.03127 0.03396 0.00811 0.01655 0.01145 0.01533 0.01914 0.26983 0.48294 0.03008 -0.04598 0.00708 0.00929 0.00994 1.10475 0.88448 0.24997 0.18875 0.16980 0.77787 0.55484 0.46140 0.42767 0.50080 0.15857 0.17606 0.23192 0.36897 -0.11088 -0.02903 -0.02404 0.01242 0.01420 0.01649 0.02398 0.01428 1.09525 0.89609 0.25013 0.26879 0.28461 0.84624 0.57961 0.61610 0.64340 0.62764 0.30740 0.40453 0.47065 -0.22292 0.02317 -0.05363 -0.05638 0.00723 0.00877 0.00390 0.00836 0.01115 1.09523 0.89596 0.25509 0.27079 0.28294 0.84543 0.58478 0.61956 0.64258 0.64716 0.32425 0.40159 0.49109 -0.18800 0.08406 -0.02861 -0.00226 0.00500 0.00690 0.00362 0.00734 0.00904 1.13169 0.85537 0.16389 0.16916 0.17292 0.58628 0.36763 0.37483 0.38516 0.35234 0.18127 0.19596 0.22820 0.02998 0.00862 0.00344 0.00819 0.00751 0.01481 0.01333 0.00458 0.02086 0.25691 0.54290 0.29636 0.02322 0.00466 0.00350 0.00415 0.26575 0.39091 -0.08956 -0.02059 0.01997 0.00872 0.01156 0.27045 0.47416 0.03627 0.00816 0.00643 0.00953 0.00629 0.27071 0.47218 0.03925 -0.00566 0.00397 0.00510 0.01271 0.27113 0.47523 0.02074 -0.01790 0.00332 0.01071 0.00744 0.25862 0.55031 0.29605 -0.00279 0.00279 0.00542 0.00454 0.25698 0.54296 0.29619 0.02599 0.00353 0.00353 0.00527 1.10442 0.88498 0.22161 0.21323 0.19793 0.76326 0.49974 0.49866 0.48220 0.25697 0.09253 0.05234 0.15108 0.12760 0.03016 0.06599 0.10281 0.02904 0.03347 0.02107 0.03242 0.03867 1.09519 0.89604 0.25901 0.25437 0.29842 0.83424 0.59472 0.58931 0.66295 0.68307 0.36950 0.35798 0.53645 -0.09048 0.00841 -0.00945 0.05795 0.00501 0.00204 0.00580 0.00321 0.00647 0.26683 0.40319 -0.01340 -0.00438 0.01722 0.01146 0.01458 0.26658 0.40229 -0.00495 -0.00902 0.01593 0.01467 0.01304 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N H H -0.430891 -0.020558 0.236811 -0.173263 -0.020069 -0.253494 -0.276021 -0.131707 0.413247 0.188718 0.201734 0.229329 -0.114936 -0.134455 0.099819 -0.420208 0.304496 0.301448 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C N 0.188889 0.216253 -0.173263 -0.020069 0.159753 -0.657119 0.099819 0.185737 -0.00000 114.831 11.098 101.818 -0.261 -19.875 87.546 102.887 3.482 90.543 3.784 -14.450 82.258 -0.0006 -0.0003 0.0003 15.6513 21.7631 33.2037 97.2226 111.6659 151.3165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 96.7035 111.5084 151.2667 193.5456 214.9736 258.3325 297.1123 309.6437 470.9585 543.1808 547.9923 604.0527 623.2222 675.9048 705.3026 740.9016 829.0994 855.2351 902.6090 1011.2406 1064.6949 1106.7863 1127.0053 1154.1241 1165.9198 1174.5760 1176.5566 1239.2230 1275.5347 1356.1269 1381.1858 1465.3112 1495.6560 1511.3740 1612.1398 1616.3433 1661.3353 1710.1860 2344.8902 2352.3044 2408.9174 3059.4475 3135.0812 3177.1300 3300.5552 3615.3460 3685.6157 3715.4906 1.0737 1.0543 2.4572 2.0249 2.3643 1.8063 1.9833 3.8519 2.6214 1.5221 2.6573 1.5542 1.8380 4.3672 2.2450 1.8732 3.3466 1.4473 1.7383 5.3624 1.8490 1.4086 1.4528 1.3099 1.0807 1.1052 1.4697 1.5717 2.6549 5.9209 1.9895 1.2033 1.0386 1.0626 3.5164 6.3106 1.5179 3.5823 1.0460 1.1039 1.0972 1.0353 1.1062 1.1027 1.0998 1.0487 1.0816 1.1002 0.0059 0.0077 0.0331 0.0447 0.0644 0.0710 0.1032 0.2176 0.3426 0.2646 0.4701 0.3341 0.4206 1.1755 0.6580 0.6058 1.3554 0.6237 0.8344 3.2309 1.2349 1.0167 1.0872 1.0280 0.8656 0.8983 1.1987 1.4220 2.5450 6.4156 2.2362 1.5222 1.3688 1.4301 5.3846 9.7138 2.4683 6.1730 3.3885 3.5988 3.7512 5.7097 6.4062 6.5582 7.0591 8.0760 8.6567 8.9482 0.7113 0.4512 0.8324 13.5778 19.4518 17.6993 17.1933 3.8793 3.5047 239.0457 90.0702 73.0008 48.1218 2.9593 68.1398 21.0679 14.4419 9.4981 6.4902 9.5287 15.4440 5.2447 13.2544 1.9463 9.5527 13.3869 87.3829 0.7443 5.7229 27.2173 16.3365 4.2342 17.4080 6.5107 91.4382 61.9201 12.6965 441.2547 280.6257 403.2560 346.8848 32.8247 11.1886 2.6229 1.9321 83.7291 124.1580 60.8573 -0.01 0.02 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.01 0.04 0.02 0.00 -0.01 -0.01 0.05 -0.19 -0.48 -0.13 0.58 0.10 0.05 -0.29 0.50 -0.01 0.03 0.05 -0.02 0.00 0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 -0.04 -0.05 -0.04 0.03 0.04 -0.00 0.03 0.03 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.30 -0.05 0.49 0.01 -0.04 -0.04 0.00 0.04 0.05 0.02 0.02 0.03 -0.03 0.04 0.02 0.04 -0.30 -0.42 -0.39 0.47 0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.00 -0.01 -0.03 -0.02 0.09 0.14 0.02 -0.10 -0.13 0.02 -0.11 -0.15 0.01 -0.05 -0.07 0.02 -0.08 -0.11 0.01 -0.04 -0.06 -0.02 0.10 0.15 0.06 0.30 0.04 -0.00 0.02 0.01 -0.01 0.22 0.39 0.21 -0.02 0.18 -0.27 0.19 0.06 -0.04 0.24 0.33 -0.10 -0.09 0.29 0.01 -0.03 -0.05 -0.03 0.05 0.06 -0.03 0.15 0.22 0.06 -0.03 0.02 -0.01 -0.03 -0.09 -0.02 0.03 0.04 -0.04 0.10 0.15 0.00 -0.05 -0.07 -0.02 0.04 0.07 0.02 -0.10 -0.14 -0.01 0.03 0.07 0.08 0.14 0.08 0.01 -0.08 -0.12 -0.00 -0.04 -0.12 -0.13 -0.08 -0.13 0.11 -0.01 -0.15 0.01 0.09 0.13 -0.12 -0.04 0.17 -0.00 -0.01 -0.00 0.06 0.07 0.10 0.03 -0.21 -0.29 -0.31 0.34 0.57 -0.02 -0.09 0.07 -0.09 0.03 -0.04 -0.13 -0.00 -0.04 -0.08 0.06 -0.05 -0.05 0.01 -0.01 -0.05 0.08 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