Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 S S N C C H H H H H 1 1 2 3 3 4 4 4 4 4 102.15809999999999 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10nSS1NCC3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s1;/rC:-1.7536,-.5129,0;.4179,1.556,.0002;.7596,-1.0855,-.0003;2.203,-1.0396,.0003;-.0464,-.0332,-.0002;.3535,-2.0112,-.0002;2.5942,-1.539,.8852;2.5373,-.0078,-.0008;2.5948,-1.5411,-.8833;-2.2385,.7335,0; 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 functions 304 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 56 Dim 247 ENuc 275.8815120274 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 4.013e-04 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.030 sec 16 16 7 6 6 1 1 1 1 1 102.15809999999999 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10nSS1NCC3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s1;/rC:-1.7536,-.5129,0;.4179,1.556,.0002;.7596,-1.0855,-.0003;2.203,-1.0396,.0003;-.0464,-.0332,-.0002;.3535,-2.0112,-.0002;2.5942,-1.539,.8852;2.5373,-.0078,-.0008;2.5948,-1.5411,-.8833;-2.2385,.7335,0; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 102.15809999999999 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10nSS1NCC3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s1;/rC:-1.7536,-.5129,0;.4179,1.556,.0002;.7596,-1.0855,-.0003;2.203,-1.0396,.0003;-.0464,-.0332,-.0002;.3535,-2.0112,-.0002;2.5942,-1.539,.8852;2.5373,-.0078,-.0008;2.5948,-1.5411,-.8833;-2.2385,.7335,0; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N C H 2.4900 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! ( 0.0s) GEPOL surface points 550 GEPOL Volume 984.6993 GEPOL Surface-area 541.7416 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -930.40014844 275.88151203 -1206.28166046 -1829.21545407 622.93379361 -0.01701179 -1858.86930510 928.46915667 2.00207976 28.000013104046 28.000013104046 56.000026208092 -51.512300298088 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-22.6686 -22.2405 -18.8095 -16.9170 -15.2370 -14.9191 -13.7903 -13.2467 -12.8612 -12.2344 -9.7001 -8.7709 -8.4459 1.1353 2.0223 3.5473 3.8259 4.5831 5.0137 5.5205 5.7801 5.9205 6.4188 7.1432 7.5086 8.0715 8.4496 9.1631 9.3606 9.6869 9.8467 9.9999 10.0772 11.0341 11.0701 11.8830 12.1168 13.2029 13.4415 13.6057 13.8546 14.3614 14.3809 14.9400 15.1495 15.1991 15.8964 16.8182 17.0681 17.1826 18.4901 19.3299 19.5036 20.4690 20.6675 21.9971 22.2185 22.9794 23.6632 24.9807 25.6457 26.5203 26.5240 27.3761 28.4574 28.5720 28.8287 28.9809 30.1999 30.4846 31.5687 32.4563 32.5379 33.9875 34.8092 35.7275 36.8408 37.4391 39.0938 39.8762 40.5717 41.1647 41.6816 42.0576 42.0851 42.6029 42.6474 43.6094 43.6227 43.9028 43.9411 44.5221 44.9345 45.3920 45.8365 46.1793 46.3410 46.6840 47.7582 48.5408 48.8235 49.5432 50.1678 50.6618 50.7252 51.0631 51.5120 52.5235 53.2095 53.7948 54.2520 54.7869 55.4768 56.9448 58.4157 58.5231 60.7271 60.8748 62.1695 64.2223 65.2487 65.6799 66.7654 68.2102 70.5287 71.8631 72.5429 72.7406 72.9362 75.5310 77.1164 77.7520 78.2941 78.8754 80.0810 80.1994 82.3392 82.7937 83.7112 84.7263 85.8212 86.6068 86.7077 88.2562 89.4519 89.9733 90.5275 91.8789 92.7627 92.8249 93.3190 93.8538 94.5091 95.7604 96.0927 97.3681 97.8803 98.7933 99.1516 99.8476 100.7880 101.0503 102.7760 103.9838 105.3293 105.9823 105.9922 106.5351 107.1110 108.9967 109.7287 110.4092 111.1957 112.5923 112.6194 113.1269 114.0450 114.6494 115.0109 116.7215 117.0193 119.3508 121.0137 122.7793 123.2374 127.3122 128.5444 129.9185 131.1763 131.5364 133.3327 136.1607 139.3660 139.5287 142.1128 142.2855 144.2766 145.9119 147.9956 148.6026 148.9569 149.4647 151.9550 152.8168 154.7335 155.1963 157.2428 157.7139 169.6438 170.3403 180.4470 185.6149 186.1444 186.4938 187.0246 188.6568 188.7980 190.3475 192.6909 196.7188 205.6941 243.3075 245.0928 247.2309 254.8441 257.3504 259.8181 550.4271 556.7183 614.3610 646.7699 897.9461 -0.0000000 0 1 2 3 4 5 6 7 8 9 S S N C C H H H H H -0.097011 -0.429710 -0.092145 -0.134885 0.091574 0.172939 0.120066 0.102690 0.120065 0.146415 0 1 2 3 4 5 6 7 8 9 S S N C C H H H H H 16.0970 16.4297 7.0921 6.1349 5.9084 0.8271 0.8799 0.8973 0.8799 0.8536 16.0000 16.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0970 -0.4297 -0.0921 -0.1349 0.0916 0.1729 0.1201 0.1027 0.1201 0.1464 2.2712 2.0048 3.2762 3.8392 4.3522 1.0004 0.9926 1.0348 0.9926 1.0247 2.2712 2.0048 3.2762 3.8392 4.3522 1.0004 0.9926 1.0348 0.9926 1.0247 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1846 0.9925 1.7680 0.8821 1.3684 0.9507 0.9773 0.9761 0.9773 0 4 0 9 1 4 2 3 2 4 2 5 3 6 3 7 3 8 -0.001870179 -930.402018614576 5.53993 -5.21793 0.32200 -4.17308 2.05377 -2.11930 0.00065 -0.00061 0.00004 2.14363 5.44867