Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2187,.4696,1.1207;-1.5179,.4242,-2.5815;-1.9848,-.196,-.4229;1.9363,-2.0418,.425;.7249,-1.5042,-.3277;3.2729,-1.4893,-.0648;-.5694,-2.1603,.1307;3.3947,.0327,-.0503;-1.8147,-1.6321,-.5668;3.1748,.6696,1.3165;3.3977,2.1746,1.2998;-1.754,.7242,-1.4134;-1.8471,2.0584,-.8423;-2.0791,2.0514,.4795;1.9583,-3.1322,.3355;1.814,-1.8348,1.4928;.8548,-1.6603,-1.404;.6578,-.4215,-.1818;3.4517,-1.8459,-1.0837;4.0725,-1.916,.5486;-.6766,-2.0486,1.2145;-.5284,-3.2363,-.057;2.6949,.4708,-.7693;4.3927,.3025,-.4096;-2.7057,-2.1349,-.1878;-1.7698,-1.8305,-1.6367;2.1594,.4643,1.6674;3.8468,.2067,2.0458;3.2363,2.6154,2.2843;4.415,2.4221,.9909;2.7151,2.6669,.6044;-1.7278,2.9501,-1.4381;-2.1873,2.9021,1.1358; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1037.9003721729 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.190e-05 Time for diagonalization 0.167 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.291 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2187,.4696,1.1207;-1.5179,.4242,-2.5815;-1.9848,-.196,-.4229;1.9363,-2.0418,.425;.7249,-1.5042,-.3277;3.2729,-1.4893,-.0648;-.5694,-2.1603,.1307;3.3947,.0327,-.0503;-1.8147,-1.6321,-.5668;3.1748,.6696,1.3165;3.3977,2.1746,1.2998;-1.754,.7242,-1.4134;-1.8471,2.0584,-.8423;-2.0791,2.0514,.4795;1.9583,-3.1322,.3355;1.814,-1.8348,1.4928;.8548,-1.6603,-1.404;.6578,-.4215,-.1818;3.4517,-1.846,-1.0837;4.0725,-1.916,.5486;-.6766,-2.0486,1.2145;-.5284,-3.2363,-.057;2.6949,.4708,-.7693;4.3927,.3025,-.4096;-2.7057,-2.1349,-.1878;-1.7698,-1.8305,-1.6367;2.1594,.4643,1.6674;3.8468,.2066,2.0458;3.2363,2.6154,2.2843;4.415,2.4221,.9909;2.7151,2.6669,.6044;-1.7278,2.9501,-1.4381;-2.1873,2.9021,1.1358; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.2187,.4696,1.1207;-1.5179,.4242,-2.5815;-1.9848,-.196,-.4229;1.9363,-2.0418,.425;.7249,-1.5042,-.3277;3.2729,-1.4893,-.0648;-.5694,-2.1603,.1307;3.3947,.0327,-.0503;-1.8147,-1.6321,-.5668;3.1748,.6696,1.3165;3.3977,2.1746,1.2998;-1.754,.7242,-1.4134;-1.8471,2.0584,-.8423;-2.0791,2.0514,.4795;1.9583,-3.1322,.3355;1.814,-1.8348,1.4928;.8548,-1.6603,-1.404;.6578,-.4215,-.1818;3.4517,-1.8459,-1.0837;4.0725,-1.916,.5486;-.6766,-2.0486,1.2145;-.5284,-3.2363,-.057;2.6949,.4708,-.7693;4.3927,.3025,-.4096;-2.7057,-2.1349,-.1878;-1.7698,-1.8305,-1.6367;2.1594,.4643,1.6674;3.8468,.2067,2.0458;3.2363,2.6154,2.2843;4.415,2.4221,.9909;2.7151,2.6669,.6044;-1.7278,2.9501,-1.4381;-2.1873,2.9021,1.1358; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1525 GEPOL Volume 1778.2012 GEPOL Surface-area 912.2850 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -958.85585638 1037.90037217 -1996.75622856 -3370.32867492 1373.57244636 -0.02597364 -1914.37444123 955.51858485 2.00349263 58.000216772397 58.000216772397 116.000433544795 -75.348476977099 0 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 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79.0226 79.3659 79.7473 79.8793 80.1192 80.1585 80.7707 80.9986 81.1638 81.2807 81.7139 81.8523 82.0657 82.2014 82.4748 82.7618 82.8644 83.1138 83.3319 83.6297 84.0004 84.5669 84.8523 84.9592 85.2299 85.3376 85.6078 85.6836 85.8642 86.3885 86.5926 86.6236 86.8551 87.1341 87.2722 87.4746 87.6930 87.7354 87.8601 88.0976 88.2166 88.5272 88.6177 88.8011 89.0465 89.3145 89.5269 89.7332 89.9024 90.0065 90.0219 90.2682 90.3867 90.5736 90.7802 90.8927 91.1256 91.2625 91.4431 91.7470 91.8261 91.8963 92.1802 92.3332 92.5389 92.8351 93.0538 93.1395 93.3084 93.4490 93.6673 94.1236 94.3827 94.6839 94.9522 95.1517 95.4910 95.8002 95.9147 96.2775 96.8201 97.1917 97.3552 97.6093 97.7160 98.0433 98.1642 98.9394 99.1015 99.5480 99.9580 100.1937 100.4085 100.4767 100.9364 101.0806 101.4498 101.5191 101.8789 102.1437 102.2927 102.5695 102.9885 103.2933 103.5816 103.6403 104.0074 104.0399 104.2701 104.5076 104.7738 105.0264 105.1368 105.6753 105.8651 106.0812 106.6975 107.0107 107.1972 107.4782 107.5075 108.0126 108.0984 108.2810 108.5852 108.7131 108.7782 109.1088 109.5374 109.6561 109.7605 109.9150 110.2602 110.5908 110.6461 111.0435 111.1191 111.7246 111.8238 111.9964 112.2541 112.3734 112.6007 112.7855 112.9038 113.1366 113.3664 113.4560 113.8447 114.0310 114.3440 114.4672 114.6816 114.7496 114.8990 115.1366 115.3684 115.5634 115.9353 116.1964 116.2887 116.6374 116.6807 117.0241 117.3234 117.5420 117.9641 118.3151 118.5958 118.8745 119.0068 119.1267 119.3820 119.5424 119.7468 120.2734 120.4248 120.5592 120.9393 121.0849 121.2713 121.5157 121.6689 122.0140 122.3138 122.4182 122.6172 122.7342 123.0291 123.5221 123.8938 124.0232 124.4687 124.7906 125.5701 125.6731 126.0254 126.5814 127.2971 127.7027 127.9360 128.0932 128.6292 128.9315 129.3172 129.6011 130.0459 130.3269 130.4736 130.8136 131.0097 131.1560 131.3049 131.9246 132.1273 132.5125 132.8241 133.1784 133.8067 134.5609 134.7342 135.2693 135.8142 135.8499 136.0130 136.4178 136.5093 136.5874 136.8251 137.0603 137.5737 137.7546 138.1135 138.3705 138.6065 139.0034 139.4280 139.8548 139.9734 140.3011 140.6637 140.9189 141.1846 141.3601 141.9170 142.3122 142.6644 143.0270 143.4492 144.6601 144.9951 145.1979 145.3019 146.2764 146.4016 146.6073 147.2667 147.8265 148.1508 148.6848 148.9619 149.2923 149.4462 149.5092 149.7478 150.1225 150.7734 151.6978 151.8898 152.1021 152.5007 152.7816 153.1322 153.5031 153.6490 153.9165 153.9656 154.1700 154.5896 154.7359 154.9751 155.2988 155.8770 156.0521 156.2129 156.6799 156.9266 157.2875 157.4216 157.9075 158.0944 158.2630 159.0315 159.3392 159.7452 160.0476 160.2404 160.4991 161.1665 161.7776 162.0471 162.4228 164.9171 167.2867 170.6881 176.7563 176.9424 182.2697 186.7277 187.3616 188.6457 188.8371 190.2673 193.4434 195.4657 197.7150 207.0284 245.0949 260.1071 260.4246 552.7557 618.0766 636.1552 637.0691 639.0124 639.9699 641.5190 642.7619 643.0080 643.0996 644.1527 646.2776 895.5818 1199.4600 -0.0000000 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.120706 -0.584594 -0.081538 -0.128085 -0.101436 -0.165220 -0.131943 -0.128999 -0.085263 -0.086430 -0.281093 0.326740 -0.270103 -0.056851 0.079007 0.069832 0.077346 0.039713 0.074043 0.075801 0.075781 0.084767 0.064708 0.077423 0.132061 0.103028 0.048338 0.064169 0.091471 0.078875 0.077689 0.161736 0.178320 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 15.8793 8.5846 7.0815 6.1281 6.1014 6.1652 6.1319 6.1290 6.0853 6.0864 6.2811 5.6733 6.2701 6.0569 0.9210 0.9302 0.9227 0.9603 0.9260 0.9242 0.9242 0.9152 0.9353 0.9226 0.8679 0.8970 0.9517 0.9358 0.9085 0.9211 0.9223 0.8383 0.8217 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.9184 0.9291 1.0068 1.0121 0.8984 1.0020 1.0054 0.9315 1.0142 1.0162 0.9263 1.0277 0.9970 0.9296 1.0031 1.0027 1.0023 0.9939 0.9373 1.0004 0.9998 1.0009 0.9982 0.9945 1.1206 1.7291 0.9688 0.9354 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.013958399 -958.869814781514 25.23940 -25.45854 -0.21914 -4.80438 4.80269 -0.00168 4.88294 -2.61479 2.26815 2.27872 5.79204