Orca 5.0.1 RELEASE 1 2 3 4 11s6p2d1f 5s1p 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s1p 5s3p2d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H C H O N O H 1 1 1 1 1 1 2 2 2 2 1 2 3 4 3 2 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 556 RIJ-COSX (HFX calculated with COS-X)) on IntName bh HFTyp RHF Charge -1 Mult 1 NEL 72 Dim 346 ENuc 473.1409788220 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 9.112e-06 Time for diagonalization 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.078 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 556 RIJ-COSX (HFX calculated with COS-X)) on IntName bh HFTyp RHF Charge -1 Mult 1 NEL 72 Dim 346 ENuc 474.5578532687 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 1 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.875e-06 Time for diagonalization 0.067 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.099 sec 6 6 6 6 6 6 1 1 1 1 6 1 8 7 8 1 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; -1 1 B3LYP OPT FREQ def2-TZVP output print[ p_mos ] 1 print[ p_overlap ] 5 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; 130.0804 AuxInfo=1/0/N:2,1,3,5,4,6,11,14,13,15/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:16C3C3C3C3C3C3HHHHC3HO1NO1H/rB:s1;s2;s3;s1;s4s5;s1;s2;s3;s5;s6;s4;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;; -475.453886451554 -475.461404158628 -475.463466092601 -475.463705961211 -475.463747038093 -475.463758952319 -475.463767990380 -475.463808138400 -475.463807525739 -475.463901713656 -475.463984397589 -475.464022106509 -475.464065484383 -475.464066417415 -475.464064687901 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H C H O N O H -0.168800 -0.192010 -0.178672 -0.127438 -0.109361 -0.107601 0.128516 0.125007 0.126849 0.145613 -0.513050 0.127738 -0.008558 -0.005263 -0.382708 0.139739 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H C H O N O H 6.0651 6.1376 6.1181 6.1877 6.2114 5.9107 0.9325 0.9387 0.9372 0.8938 5.8309 0.9500 8.4338 7.0133 8.6072 0.8318 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 8.0000 7.0000 8.0000 1.0000 -0.0651 -0.1376 -0.1181 -0.1877 -0.2114 0.0893 0.0675 0.0613 0.0628 0.1062 0.1691 0.0500 -0.4338 -0.0133 -0.6072 0.1682 3.8059 3.8864 3.9255 3.9477 3.9658 3.5905 0.9684 0.9678 0.9694 1.0222 4.4535 1.0082 2.0966 3.3454 1.5170 0.9841 3.8059 3.8864 3.9255 3.9477 3.9658 3.5905 0.9684 0.9678 0.9694 1.0222 4.4535 1.0082 2.0966 3.3454 1.5170 0.9841 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 1.3867 1.3808 0.9860 1.3723 0.9787 1.4602 0.9803 1.3152 0.9623 1.3576 0.9557 0.9897 -0.1736 1.9885 1.2833 0.1771 1.0605 0.9055 0 1 0 4 0 6 1 2 1 7 2 3 2 8 3 5 3 11 4 5 4 9 5 10 5 12 10 12 10 13 10 14 13 14 13 15 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H C H O N O H -0.065112 -0.137587 -0.118055 -0.187729 -0.211442 0.089311 0.067456 0.061281 0.062773 0.106166 0.169064 0.050022 -0.433784 -0.013332 -0.607243 0.168213 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 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0.0000 0.0000 -513.7730 -513.6913 -386.5136 -274.0090 -273.6044 -273.5716 -273.5303 -273.5173 -273.5014 -273.2264 -23.4595 -21.7457 -19.7780 -17.2957 -16.8819 -16.2204 -13.2652 -12.9597 -11.2301 -10.9493 -9.5164 -8.8080 -8.5660 -8.1349 -7.1012 -6.6350 -6.5901 -6.2263 -6.0444 -5.5261 -3.9826 -3.6557 -3.0288 -1.7899 -1.1007 0.3591 2.7610 3.0003 4.0881 4.6715 5.0655 5.5021 5.9744 6.5243 6.9325 7.1955 7.9855 8.1903 8.5952 8.7018 8.7664 9.2304 9.4214 9.8004 10.0707 10.1873 10.4786 10.6477 11.3424 11.7204 11.8824 12.0151 12.5132 12.6259 13.2630 13.2932 13.5603 14.1158 14.2359 14.2885 14.4865 14.7137 14.9015 15.3911 15.6867 15.8957 15.9717 16.5441 16.6370 16.7810 17.1627 17.4481 18.2344 18.4387 18.8727 19.5526 19.6031 20.3423 20.6795 20.9354 21.1006 21.4015 21.4490 21.8905 22.2640 22.7138 23.5676 23.6933 23.8242 23.9810 24.3455 25.0840 25.3999 25.8085 25.9925 26.2797 27.1674 27.5787 28.7698 28.9244 29.1141 29.6227 29.7842 30.5501 30.6494 31.7240 32.3857 32.8681 33.4565 33.6974 35.0822 35.5407 35.8462 36.3199 36.4584 36.5129 37.2606 37.4625 37.6532 38.7393 38.7505 40.5656 40.7844 41.1693 41.9276 41.9329 42.5464 42.7922 43.7367 43.7373 43.8157 44.4921 45.3696 46.0671 46.2249 46.7062 47.4109 47.4469 48.0085 48.0555 48.9030 49.1961 49.2742 49.6231 49.8469 50.5233 51.3095 52.4662 52.8773 53.3901 53.6770 54.4857 55.0836 55.2519 57.0430 57.5041 58.0845 58.4368 58.6700 59.7895 60.1294 60.1694 60.8211 61.5001 62.0526 62.3698 63.2800 63.7057 64.0675 64.3638 65.5180 65.5251 66.1359 68.2494 68.9547 69.0240 70.0610 70.7448 71.1483 72.1695 72.7745 73.7190 73.7627 73.8839 74.6199 75.0379 75.6057 75.7089 75.8878 76.3420 76.8245 77.1810 77.2109 77.8455 77.9502 78.6631 79.5221 79.5666 80.2813 80.4721 80.4793 80.9569 81.2378 81.6128 81.6634 83.3207 83.3927 83.9794 84.5395 84.7421 85.1291 85.7808 87.2741 87.5042 87.8251 88.2568 88.5755 88.8839 89.1438 89.3703 89.3947 89.5258 89.9448 90.1619 90.4751 90.9229 92.2508 93.0762 93.1311 93.4585 93.6978 94.4257 94.9801 95.4256 96.0803 96.1045 96.3467 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